name;identifier;SMILES;inchikey;MW;LogP;pubchem;chEMBL;membrane;method;temperature;charge;note;LogK;LogPerm_molmedb_value;primary_reference;method_label;Perm
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;CACO;ECACO;25;0;;;-4.48;Yamashita, S., Furubayashi, T., Kataoka, M., Sakane, T., Sezaki, H., Tokuda, H. Optimized conditions for prediction of intestinal drug permeability using Caco-2 cells. Europ. J. Pharm. Sci. 2000, 10(3) 195-204;CACO-2;0.000033113112148259076
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;CACO;ECACO;25;0;;;-4.6;Yamashita, S., Furubayashi, T., Kataoka, M., Sakane, T., Sezaki, H., Tokuda, H. Optimized conditions for prediction of intestinal drug permeability using Caco-2 cells. Europ. J. Pharm. Sci. 2000, 10(3) 195-204;CACO-2;0.000025118864315095822
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;CACO;ECACO;25;0;;;-4.92;Yamashita, S., Furubayashi, T., Kataoka, M., Sakane, T., Sezaki, H., Tokuda, H. Optimized conditions for prediction of intestinal drug permeability using Caco-2 cells. Europ. J. Pharm. Sci. 2000, 10(3) 195-204;CACO-2;0.000012022644346174132
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;CACO;ECACO;25;0;;;-4.63;Yamashita, S., Furubayashi, T., Kataoka, M., Sakane, T., Sezaki, H., Tokuda, H. Optimized conditions for prediction of intestinal drug permeability using Caco-2 cells. Europ. J. Pharm. Sci. 2000, 10(3) 195-204;CACO-2;0.00002344228815319923
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;CACO;ECACO;25;0;;;-6.4;Yamashita, S., Furubayashi, T., Kataoka, M., Sakane, T., Sezaki, H., Tokuda, H. Optimized conditions for prediction of intestinal drug permeability using Caco-2 cells. Europ. J. Pharm. Sci. 2000, 10(3) 195-204;CACO-2;0.0000003981071705534969
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;CACO;ECACO;25;;;;-5.42;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000003801893963205613
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;CACO;ECACO;25;;;;-4;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0001
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;CACO;ECACO;25;;;;-5.66;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000021877616239495517
Acrivastine;MM00715;Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1;PWACSDKDOHSSQD-IUTFFREVSA-N;348.45;4.02;5284514;CHEMBL1224;CACO;ECACO;25;;;;-5.72;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000019054607179632483
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;CACO;ECACO;25;;;;-3.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00015848931924611142
Amoxicillin;MM00716;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O;LSQZJLSUYDQPKJ-NJBDSQKTSA-N;365.41;0.02;33613;CHEMBL1082;CACO;ECACO;25;;;;-7.68;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000000020892961308540408
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;CACO;ECACO;25;;;;-3.82;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00015135612484362088
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;;;;-5.48;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000033113112148259077
Zidovudine;MM00077;Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O;HBOMLICNUCNMMY-UHFFFAOYSA-N;267.25;-0.2;35370;CHEMBL129;CACO;ECACO;25;;;;-4.55;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00002818382931264455
Bupropion;MM00455;CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1;SNPPWIUOZRMYNY-VIFPVBQESA-N;239.75;3.3;444;CHEMBL894;CACO;ECACO;25;;;;-3.82;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00015135612484362088
Cefuroxime;MM01507;CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1;JFPVXVDWJQMJEE-UHFFFAOYSA-N;424.39;-0.54;5479529;CHEMBL1436;CACO;ECACO;25;;;;-6.42;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00000038018939632056126
Cephalexin;MM00721;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1;ZAIPMKNFIOOWCQ-UHFFFAOYSA-N;347.4;0.44;27447;CHEMBL1727;CACO;ECACO;25;;;;-6.57;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000002691534803926914
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;CACO;ECACO;25;;;;-6.49;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000003235936569296281
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;CACO;ECACO;25;;;;-3.92;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00012022644346174131
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;CACO;ECACO;25;;;;-4.4;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000039810717055349695
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;CACO;ECACO;25;;;;-6.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00000014125375446227555
Gabapentin;MM00737;NCC1(CC(=O)O)CCCCC1;UGJMXCAKCUNAIE-UHFFFAOYSA-N;171.24;1.37;3446;CHEMBL940;CACO;ECACO;25;;;;-8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00000001
Guanabenz;MM00497;NC(N)=NN=Cc1c(Cl)cccc1Cl;WDZVGELJXXEGPV-UHFFFAOYSA-N;231.09;1.81;5702063;CHEMBL420;CACO;ECACO;25;;;;-4;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0001
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;CACO;ECACO;25;;;;-6.04;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000009120108393559096
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;CACO;ECACO;25;;;;-4.25;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00005623413251903491
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;CACO;ECACO;25;;;;-4.03;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00009332543007969905
Labetalol;MM00507;CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1;SGUAFYQXFOLMHL-UHFFFAOYSA-N;328.41;2.14;3869;CHEMBL429;CACO;ECACO;25;;;;-4.11;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00007762471166286911
Lamotrigine;MM00383;Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1;PYZRQGJRPPTADH-UHFFFAOYSA-N;256.1;2.01;3878;CHEMBL741;CACO;ECACO;25;;;;-3.96;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00010964781961431851
Lisinopril;MM00763;NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;RLAWWYSOJDYHDC-UHFFFAOYSA-N;405.5;1.24;5362119;CHEMBL1237;CACO;ECACO;25;;;;-6.66;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000002187761623949552
Loracarbef;MM01552;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1;JAPHQRWPEGVNBT-UHFFFAOYSA-N;349.77;0.71;5284585;CHEMBL1013;CACO;ECACO;25;;;;-6.62;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000000239883291901949
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;;;;-6.24;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000005754399373371567
Methylprednisolone;MM00388;CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12;VHRSUDSXCMQTMA-UHFFFAOYSA-N;374.48;1.8;6741;CHEMBL650;CACO;ECACO;25;;;;-4.6;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000025118864315095822
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;;;;-3.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0001412537544622754
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;CACO;ECACO;25;;;;-6.41;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000003890451449942805
Netivudine;MM00395;CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O;QLOCVMVCRJOTTM-SDNRWEOFSA-N;282.25;-2.48;55281;CHEMBL1097615;CACO;ECACO;25;;;;-6.17;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000006760829753919819
Olsalazine;MM01437;O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O;QQBDLJCYGRGAKP-FOCLMDBBSA-N;302.24;2.91;22419;CHEMBL1201013;CACO;ECACO;25;;;;-7.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000000015848931924611143
Ondansetron;MM00531;Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O;FELGMEQIXOGIFQ-UHFFFAOYSA-N;293.37;3.13;4595;CHEMBL46;CACO;ECACO;25;;;;-3.96;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00010964781961431851
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;CACO;ECACO;25;;;;-3.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00015848931924611142
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;CACO;ECACO;25;;;;-4.01;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00009772372209558111
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;CACO;ECACO;25;;;;-5.21;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000006165950018614822
Progesterone;MM00198;CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C;RJKFOVLPORLFTN-UHFFFAOYSA-N;314.47;4.72;5994;CHEMBL103;CACO;ECACO;25;;;;-4.01;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00009772372209558111
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;;;;-3.96;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00010964781961431851
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one;MM00415;CCCc1cc(=O)[nH]c(=S)[nH]1;KNAHARQHSZJURB-UHFFFAOYSA-N;170.24;1.38;657298;CHEMBL1518;CACO;ECACO;25;;;;-4.02;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00009549925860214369
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;CACO;ECACO;25;;;;-4.89;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000012882495516931348
Sotalol;MM00567;CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1;ZBMZVLHSJCTVON-UHFFFAOYSA-N;272.37;1.09;5253;CHEMBL471;CACO;ECACO;25;;;;-5.3;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.000005011872336272725
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;CACO;ECACO;25;;;;-6.22;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0000006025595860743581
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;MM00306;CC(C)(C)NCC(O)c1cc(O)cc(O)c1;XWTYSIMOBUGWOL-UHFFFAOYSA-N;225.29;1.52;5403;CHEMBL1760;CACO;ECACO;25;;;;-6.39;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00000040738027780411303
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;CACO;ECACO;25;;;;-4;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0001
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;MM00573;CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1;BLJRIMJGRPQVNF-UHFFFAOYSA-N;316.43;0.5;33624;CHEMBL499;CACO;ECACO;25;;;;-4;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.0001
Trimethoprim;MM00581;COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC;IEDVJHCEMCRBQM-UHFFFAOYSA-N;290.32;1.26;5578;CHEMBL22;CACO;ECACO;25;;;;-4.06;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00008709635899560814
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;CACO;ECACO;25;;;;-4.02;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;CACO-2;0.00009549925860214369
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;CACO;ECACO;25;;;;-5.89;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;CACO-2;0.000001288249551693135
Quinidine;MM00558;C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-LHHVKLHASA-N;324.42;3.17;441074;CHEMBL1294;CACO;ECACO;25;;;;-4.5;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;CACO-2;0.000031622776601683795
Methotrexate;MM00270;CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1;FBOZXECLQNJBKD-UHFFFAOYSA-N;454.45;0.27;126941;CHEMBL34259;CACO;ECACO;25;;;;-6.54;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;CACO-2;0.00000028840315031266057
Boc-Trp;MM01089;CC(C)(C)OC(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)O;WXYGVKADAIJGHB-UHFFFAOYSA-N;304.35;2.69;44424848;;PL-A;EPAM;25;;;;-5.74;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000018197008586099826
Cbz-Trp;MM01090;O=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)OCc1ccccc1;DZJWNXSZBKGYKP-UHFFFAOYSA-N;338.36;3.09;44424857;;PL-A;EPAM;25;;;;-5.55;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000002818382931264455
Fmoc-Trp;MM01091;O=C(NC(Cc1cc2ccccc2[nH]1)C(=O)O)OCC1c2ccccc2-c2ccccc21;KUROROGTRLAIQQ-UHFFFAOYSA-N;426.47;4.7;44424858;;PL-A;EPAM;25;;;;-4.9;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000012589254117941661
L-Tryptophanamide;MM01079;NC(=O)C(N)Cc1c[nH]c2ccccc12;JLSKPBDKNIXMBS-UHFFFAOYSA-N;203.25;0.52;439356;;PL-A;EPAM;25;;;;-5.56;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000002754228703338169
(2S)-2-acetamido-3-(1H-indol-3-yl)propanamide;MM01076;CC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;HNGIZKAMDMBRKJ-UHFFFAOYSA-N;245.28;0.7;94230;;PL-A;EPAM;25;;;;-5.72;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000019054607179632483
Gly-Trp-NH2;MM01081;NCC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;YZMFLZVJQTUTKK-UHFFFAOYSA-N;260.3;-0.36;3081965;;PL-A;EPAM;25;;;;-6.38;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000004168693834703355
Phe-Trp-NH2;MM01083;NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1ccccc1;GVIJYQOEFGLWKI-UHFFFAOYSA-N;350.42;1.25;7020143;;PL-A;EPAM;25;;;;-5.22;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000006025595860743581
Trp-Ala-Val-NH2;MM01092;CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(N)=O)C(C)C;FSIVAWBKYORDEB-UHFFFAOYSA-N;373.46;0.17;44424859;;PL-A;EPAM;25;;;;-6.62;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000000239883291901949
Ac-Trp-Val-NH2;MM01093;CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C;ZFFQYIRICYOHAN-UHFFFAOYSA-N;344.42;0.84;44424860;;PL-A;EPAM;25;;;;-6.18;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000006606934480075964
Ac-D-Trp-Val-NH2;MM01094;CC(C)[C@@H](C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)C;ZFFQYIRICYOHAN-UHFFFAOYSA-N;344.42;0.84;44424861;;PL-A;EPAM;25;;;;-6.14;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000007244359600749906
Ac-Tyr-Leu-NH2;MM01088;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O;WGDDMZFVKNOORS-UHFFFAOYSA-N;335.4;0.46;14562813;;PL-A;EPAM;25;;;;-6.54;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000028840315031266057
Ac-Tyr-Phe-NH2;MM01086;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(N)=O;QJOFRQKWYZAXIZ-UHFFFAOYSA-N;369.42;0.65;11068626;;PL-A;EPAM;25;;;;-6.92;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000012022644346174132
Cyclo(-Gly-Trp);MM01082;O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)N1;IFQZEERDQXQTLJ-UHFFFAOYSA-N;243.27;0.33;6997508;;PL-A;EPAM;25;;;;-6.01;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000000977237220955811
Cyclo(-Trp-Tyr);MM01087;O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1;ZJDMXAAEAVGGSK-ROUUACIJSA-N;349.39;1.64;;;PL-A;EPAM;25;;;;-6.17;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000006760829753919819
Cyclo(-Trp-Trp);MM01084;O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12;DNHODRZUCGXYKU-UHFFFAOYSA-N;372.43;2.42;7091706;;PL-A;EPAM;25;;;;-5.04;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000009120108393559096
1H-indole;MM01048;c1ccc2[nH]ccc2c1;SIKJAQJRHWYJAI-UHFFFAOYSA-N;117.15;2.17;798;;PL-A;EPAM;25;;;;-4.5;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000031622776601683795
2-(1H-indol-3-yl)ethanol;MM01064;OCCc1c[nH]c2ccccc12;MBBOMCVGYCRMEA-UHFFFAOYSA-N;161.2;1.7;10685;;PL-A;EPAM;25;;;;-4.72;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000019054607179632484
Tryptamine;MM00582;NCCc1c[nH]c2ccccc12;APJYDQYYACXCRM-UHFFFAOYSA-N;160.22;1.67;1150;CHEMBL6640;PL-A;EPAM;25;;;;-5.27;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000005370317963702533
Indole-3-carboxylic Acid;MM01072;O=C(O)c1c[nH]c2ccccc12;KMAKOBLIOCQGJP-UHFFFAOYSA-N;161.16;1.87;69867;;PL-A;EPAM;25;;;;-6.1;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000007943282347242822
Indole-3-acetic Acid;MM01049;O=C(O)Cc1c[nH]c2ccccc12;SEOVTRFCIGRIMH-UHFFFAOYSA-N;175.19;1.8;802;;PL-A;EPAM;25;;;;-6.4;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000003981071705534969
3-Indolepropionic Acid;MM01051;O=C(O)CCc1c[nH]c2ccccc12;GOLXRNDWAUTYKT-UHFFFAOYSA-N;189.21;2.19;3744;;PL-A;EPAM;25;;;;-5.68;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000020892961308540407
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;PL-A;EPAM;25;;;;-6.44;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000000363078054770101
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;PL-A;EPAM;25;;;;-6.04;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000009120108393559096
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;PL-A;EPAM;25;;;;-4.94;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000011481536214968817
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;PL-A;EPAM;25;;;;-5.54;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000002884031503126606
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;PL-A;EPAM;25;;;;-5.41;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000003890451449942805
Chloramphenicol;MM00342;O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl;WIIZWVCIJKGZOK-UHFFFAOYSA-N;323.13;0.91;5959;CHEMBL130;PL-A;EPAM;25;;;;-5.41;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000003890451449942805
Clonidine;MM00344;Clc1cccc(Cl)c1NC1=NCCN1;GJSURZIOUXUGAL-UHFFFAOYSA-N;230.1;2.17;2803;CHEMBL134;PL-A;EPAM;25;;;;-4.98;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000010471285480508985
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;PL-A;EPAM;25;;;;-4.77;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00001698243652461746
Coumarin;MM00042;O=c1ccc2ccccc2o1;ZYGHJZDHTFUPRJ-UHFFFAOYSA-N;146.15;1.79;323;CHEMBL6466;PL-A;EPAM;25;;;;-4.55;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00002818382931264455
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;PL-A;EPAM;25;;;;-5.37;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000004265795188015926
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;PL-A;EPAM;25;;;;-6.47;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000033884415613920274
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;PL-A;EPAM;25;;;;-6.7;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000019952623149688787
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;PL-A;EPAM;25;;;;-5.45;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000003548133892335753
Ibuprofen;MM00045;CC(C)Cc1ccc(C(C)C(=O)O)cc1;HEFNNWSXXWATRW-UHFFFAOYSA-N;206.29;3.07;3672;CHEMBL521;PL-A;EPAM;25;;;;-4.67;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000021379620895022323
Imipramine;MM00504;CN(C)CCCN1c2ccccc2CCc2ccccc21;BCGWQEUPMDMJNV-UHFFFAOYSA-N;280.42;3.88;3696;CHEMBL11;PL-A;EPAM;25;;;;-4.71;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000019498445997580456
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;PL-A;EPAM;25;;;;-5.55;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000002818382931264455
Labetalol;MM00507;CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1;SGUAFYQXFOLMHL-UHFFFAOYSA-N;328.41;2.14;3869;CHEMBL429;PL-A;EPAM;25;;;;-5.18;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000006606934480075964
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;PL-A;EPAM;25;;;;-5.1;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000007943282347242822
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;PL-A;EPAM;25;;;;-6.15;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000007079457843841374
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;PL-A;EPAM;25;;;;-5.3;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000005011872336272725
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;PL-A;EPAM;25;;;;-6.72;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000019054607179632483
Oxprenolol;MM00289;C=CCOc1ccccc1OCC(O)CNC(C)C;CEMAWMOMDPGJMB-UHFFFAOYSA-N;265.35;1.99;4631;CHEMBL546;PL-A;EPAM;25;;;;-4.83;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000014791083881682072
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;PL-A;EPAM;25;;;;-5.31;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000004897788193684467
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;PL-A;EPAM;25;;;;-5.97;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000001071519305237607
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;PL-A;EPAM;25;;;;-5.47;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000033884415613920275
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;PL-A;EPAM;25;;;;-4.58;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000026302679918953814
Ranitidine;MM01053;CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1;VMXUWOKSQNHOCA-UHFFFAOYSA-N;314.41;1.46;5039;;PL-A;EPAM;25;;;;-6.06;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000008709635899560814
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;PL-A;EPAM;25;;;;-5.92;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000012022644346174132
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;PL-A;EPAM;25;;;;-4.95;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00001122018454301963
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;PL-A;EPAM;25;;;;-5.32;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00000478630092322638
Trimethoprim;MM00581;COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC;IEDVJHCEMCRBQM-UHFFFAOYSA-N;290.32;1.26;5578;CHEMBL22;PL-A;EPAM;25;;;;-5.5;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000003162277660168379
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;PL-A;EPAM;25;;;;-4.64;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00002290867652767775
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;MM00331;Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C;RMMXTBMQSGEXHJ-UHFFFAOYSA-N;231.3;1.55;6009;CHEMBL288470;PL-A;EPAM;25;;;;-4.76;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000017378008287493764
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;PL-A;EPAM;25;;;;-4.77;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.00001698243652461746
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;PL-A;EPAM;25;;;;-4.41;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000038904514499428046
Piroxicam;MM00682;CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O;QYSPLQLAKJAUJT-UHFFFAOYSA-N;331.35;1.58;54676228;CHEMBL527;PL-A;EPAM;25;;;;-4.96;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.000010964781961431852
11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;MM00543;CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1;RMHMFHUVIITRHF-UHFFFAOYSA-N;351.41;1.56;4848;CHEMBL9967;PL-A;EPAM;25;;;;-6.05;Fujikawa M., Ano R., Nakao K., Shimizu R., Akamatsu M., Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability. Bioorg. Med. Chem. 13 (2005) 4721-4732;PAMPA;0.0000008912509381337459
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;MDCK;EMDCK;25;;;;-5.77;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000001698243652461746
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;MDCK;EMDCK;25;;;;-4.46;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00003467368504525317
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;MDCK;EMDCK;25;;;;-5.13;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000007413102413009177
Acrivastine;MM00715;Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1;PWACSDKDOHSSQD-IUTFFREVSA-N;348.45;4.02;5284514;CHEMBL1224;MDCK;EMDCK;25;;;;-5.66;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000021877616239495517
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;MDCK;EMDCK;25;;;;-6.68;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00000020892961308540409
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;MDCK;EMDCK;25;;;;-3.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00015848931924611142
Amoxicillin;MM00716;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O;LSQZJLSUYDQPKJ-NJBDSQKTSA-N;365.41;0.02;33613;CHEMBL1082;MDCK;EMDCK;25;;;;-6.62;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000000239883291901949
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;MDCK;EMDCK;25;;;;-3.82;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00015135612484362088
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;MDCK;EMDCK;25;;;;-5.74;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000018197008586099826
Zidovudine;MM00077;Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O;HBOMLICNUCNMMY-UHFFFAOYSA-N;267.25;-0.2;35370;CHEMBL129;MDCK;EMDCK;25;;;;-5.22;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000006025595860743581
Bupropion;MM00455;CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1;SNPPWIUOZRMYNY-VIFPVBQESA-N;239.75;3.3;444;CHEMBL894;MDCK;EMDCK;25;;;;-3.89;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00012882495516931337
Cefuroxime;MM01507;CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1;JFPVXVDWJQMJEE-UHFFFAOYSA-N;424.39;-0.54;5479529;CHEMBL1436;MDCK;EMDCK;25;;;;-6.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000001584893192461114
Cephalexin;MM00721;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1;ZAIPMKNFIOOWCQ-UHFFFAOYSA-N;347.4;0.44;27447;CHEMBL1727;MDCK;EMDCK;25;;;;-6.32;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000000478630092322638
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;MDCK;EMDCK;25;;;;-6.52;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000003019951720402019
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;MDCK;EMDCK;25;;;;-3.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0001412537544622754
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;MDCK;EMDCK;25;;;;-4.7;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000019952623149688786
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;MDCK;EMDCK;25;;;;-6.21;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000006165950018614822
Gabapentin;MM00737;NCC1(CC(=O)O)CCCCC1;UGJMXCAKCUNAIE-UHFFFAOYSA-N;171.24;1.37;3446;CHEMBL940;MDCK;EMDCK;25;;;;-6.44;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000000363078054770101
Guanabenz;MM00497;NC(N)=NN=Cc1c(Cl)cccc1Cl;WDZVGELJXXEGPV-UHFFFAOYSA-N;231.09;1.81;5702063;CHEMBL420;MDCK;EMDCK;25;;;;-3.72;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00019054607179632462
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;MDCK;EMDCK;25;;;;-6;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000001
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;MDCK;EMDCK;25;;;;-4.51;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00003090295432513592
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;MDCK;EMDCK;25;;;;-4.7;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000019952623149688786
Labetalol;MM00507;CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1;SGUAFYQXFOLMHL-UHFFFAOYSA-N;328.41;2.14;3869;CHEMBL429;MDCK;EMDCK;25;;;;-4.6;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000025118864315095822
Lamotrigine;MM00383;Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1;PYZRQGJRPPTADH-UHFFFAOYSA-N;256.1;2.01;3878;CHEMBL741;MDCK;EMDCK;25;;;;-4.06;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00008709635899560814
Lisinopril;MM00763;NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;RLAWWYSOJDYHDC-UHFFFAOYSA-N;405.5;1.24;5362119;CHEMBL1237;MDCK;EMDCK;25;;;;-6.74;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00000018197008586099824
Loracarbef;MM01552;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1;JAPHQRWPEGVNBT-UHFFFAOYSA-N;349.77;0.71;5284585;CHEMBL1013;MDCK;EMDCK;25;;;;-6.04;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000009120108393559096
Methylprednisolone;MM00388;CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12;VHRSUDSXCMQTMA-UHFFFAOYSA-N;374.48;1.8;6741;CHEMBL650;MDCK;EMDCK;25;;;;-4.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00001584893192461114
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;MDCK;EMDCK;25;;;;-3.82;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00015135612484362088
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;MDCK;EMDCK;25;;;;-5.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000014125375446227554
Netivudine;MM00395;CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O;QLOCVMVCRJOTTM-SDNRWEOFSA-N;282.25;-2.48;55281;CHEMBL1097615;MDCK;EMDCK;25;;;;-5.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000014125375446227554
Olsalazine;MM01437;O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O;QQBDLJCYGRGAKP-FOCLMDBBSA-N;302.24;2.91;22419;CHEMBL1201013;MDCK;EMDCK;25;;;;-7.32;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000000478630092322638
Ondansetron;MM00531;Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O;FELGMEQIXOGIFQ-UHFFFAOYSA-N;293.37;3.13;4595;CHEMBL46;MDCK;EMDCK;25;;;;-3.96;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00010964781961431851
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;MDCK;EMDCK;25;;;;-3.92;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00012022644346174131
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;MDCK;EMDCK;25;;;;-4.23;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00005888436553555884
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;MDCK;EMDCK;25;;;;-5.89;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000001288249551693135
Progesterone;MM00198;CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C;RJKFOVLPORLFTN-UHFFFAOYSA-N;314.47;4.72;5994;CHEMBL103;MDCK;EMDCK;25;;;;-3.8;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00015848931924611142
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;MDCK;EMDCK;25;;;;-3.77;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00016982436524617443
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one;MM00415;CCCc1cc(=O)[nH]c(=S)[nH]1;KNAHARQHSZJURB-UHFFFAOYSA-N;170.24;1.38;657298;CHEMBL1518;MDCK;EMDCK;25;;;;-4.39;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000407380277804113
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;MDCK;EMDCK;25;;;;-5;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00001
Sotalol;MM00567;CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1;ZBMZVLHSJCTVON-UHFFFAOYSA-N;272.37;1.09;5253;CHEMBL471;MDCK;EMDCK;25;;;;-5.32;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00000478630092322638
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;MDCK;EMDCK;25;;;;-6.32;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000000478630092322638
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;MM00569;CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1;KQKPFRSPSRPDEB-UHFFFAOYSA-N;295.41;1.32;5358;CHEMBL128;MDCK;EMDCK;25;;;;-5.72;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0000019054607179632483
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;MM00306;CC(C)(C)NCC(O)c1cc(O)cc(O)c1;XWTYSIMOBUGWOL-UHFFFAOYSA-N;225.29;1.52;5403;CHEMBL1760;MDCK;EMDCK;25;;;;-6;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000001
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;MDCK;EMDCK;25;;;;-3.85;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.0001412537544622754
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;MM00573;CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1;BLJRIMJGRPQVNF-UHFFFAOYSA-N;316.43;0.5;33624;CHEMBL499;MDCK;EMDCK;25;;;;-4.26;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00005495408738576248
Trimethoprim;MM00581;COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC;IEDVJHCEMCRBQM-UHFFFAOYSA-N;290.32;1.26;5578;CHEMBL22;MDCK;EMDCK;25;;;;-4.28;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.00005248074602497723
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;MDCK;EMDCK;25;;;;-4.36;Irvine JD, Takahashi L, Lockhart K, Cheong J, Tolan JW, Selick HE, Grove JR.: MDCK (Madin-Darby canine kidney) cells: A tool for membrane permeability screening. J Pharm Sci, Volume 88 (1), 28-33, 1999;MDCK;0.000043651583224016566
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;MDCK;EMDCK;25;;;;-6.74;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;MDCK;0.00000018197008586099824
Quinidine;MM00558;C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-LHHVKLHASA-N;324.42;3.17;441074;CHEMBL1294;MDCK;EMDCK;25;;;;-4.94;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;MDCK;0.000011481536214968817
Methotrexate;MM00270;CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1;FBOZXECLQNJBKD-UHFFFAOYSA-N;454.45;0.27;126941;CHEMBL34259;MDCK;EMDCK;25;;;;-7.05;Furubayashi T, Inoue D, Nishiyama N, Tanaka A, Yutani R, Kimura S, Katsumi H, Yamamoto A, Sakane T.: Comparison of Various Cell Lines and Three-Dimensional Mucociliary Tissue Model Systems to Estimate Drug Permeability Using an In Vitro Transport Study to Predict Nasal Drug Absorption in Rats. Pharmaceutics, Volume 12 (1), 2020;MDCK;0.00000008912509381337459
1,1,2-Trichloroethane;MM00984;ClCC(Cl)Cl;UBOXGVDOUJQMTN-UHFFFAOYSA-N;133.41;2.03;6574;;DOPC;CCM18;25;0;;;-0.59;in-house calculations;COSMOperm;0.2570395782768864
1,1,2,2-Tetrachloroethane;MM00985;ClC(Cl)C(Cl)Cl;QPFMBZIOSGYJDE-UHFFFAOYSA-N;167.85;2.59;6591;;DOPC;CCM18;25;0;;;0.21;in-house calculations;COSMOperm;1.62181009735893
1,2-Dichloroethane;MM00986;ClCCCl;WSLDOOZREJYCGB-UHFFFAOYSA-N;98.96;1.46;11;CHEMBL16370;DOPC;CCM18;25;0;;;-0.9;in-house calculations;COSMOperm;0.12589254117941673
1,2-Dichloropropane;MM00987;CC(Cl)CCl;KNKRKFALVUDBJE-UHFFFAOYSA-N;112.99;1.85;6564;;DOPC;CCM18;25;0;;;-0.87;in-house calculations;COSMOperm;0.13489628825916536
Propylene Glycol;MM00414;CC(O)CO;DNIAPMSPPWPWGF-UHFFFAOYSA-N;76.1;-0.64;1030;CHEMBL286398;DOPC;CCM18;25;0;;-5.23849;-4;in-house calculations;COSMOperm;0.0001
1,2-Decanediol;MM00002;CCCCCCCCC(O)CO;YSRSBDQINUMTIF-UHFFFAOYSA-N;174.28;2.09;10888425;;DOPC;CCM18;25;0;;;0.74;in-house calculations;COSMOperm;5.495408738576246
1,2-Hexanediol;MM00003;CCCCC(O)CO;FHKSXSQHXQEMOK-UHFFFAOYSA-N;118.18;0.53;94335;;DOPC;CCM18;25;0;;;-1.69;in-house calculations;COSMOperm;0.020417379446695295
1,2-Octanediol;MM00004;CCCCCCC(O)CO;AEIJTFQOBWATKX-UHFFFAOYSA-N;146.23;1.31;14231;;DOPC;CCM18;25;0;;;-0.19;in-house calculations;COSMOperm;0.6456542290346555
1,2,4-Benzenetriol;MM00992;Oc1ccc(O)c(O)c1;GGNQRNBDZQJCCN-UHFFFAOYSA-N;126.11;0.8;10787;;DOPC;CCM18;25;0;;;-4.51;in-house calculations;COSMOperm;0.00003090295432513592
1,3-Dichloropropene;MM00993;Cl/C=C/CCl;UOORRWUZONOOLO-OWOJBTEDSA-N;110.97;1.98;24726;;DOPC;CCM18;25;0;;1.8303;-0.79;in-house calculations;COSMOperm;0.16218100973589297
1,3-Propanediol;MM00313;OCCCO;YPFDHNVEDLHUCE-UHFFFAOYSA-N;76.1;-0.64;10442;CHEMBL379652;DOPC;CCM18;25;0;;-5.37329;-4.41;in-house calculations;COSMOperm;0.000038904514499428046
1,3-Decanediol;MM00005;CCCCCCCC(O)CCO;ANWMPOLHSRXCNH-UHFFFAOYSA-N;174.28;2.09;201483;;DOPC;CCM18;25;0;;;0.22;in-house calculations;COSMOperm;1.6595869074375607
1,3-Dimethyluric Acid;MM00996;Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O;OTSBKHHWSQYEHK-UHFFFAOYSA-N;196.17;-1.75;70346;;DOPC;CCM18;25;0;;-0.82549;-8.41;in-house calculations;COSMOperm;0.000000003890451449942805
1,3-Indanedione;MM00997;O=C1CC(=O)c2ccccc21;UHKAJLSKXBADFT-UHFFFAOYSA-N;146.15;1.46;11815;;DOPC;CCM18;25;0;;;-1.46;in-house calculations;COSMOperm;0.034673685045253165
1,3,7-Trimethyluric Acid;MM00998;Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O;BYXCFUMGEBZDDI-UHFFFAOYSA-N;210.19;-1.74;79437;;DOPC;CCM18;25;0;;-0.808819;-5.61;in-house calculations;COSMOperm;0.0000024547089156850284
1,4-Butanediol;MM00314;OCCCCO;WERYXYBDKMZEQL-UHFFFAOYSA-N;90.12;-0.25;8064;CHEMBL171623;DOPC;CCM18;25;0;;-1.32641;-3.79;in-house calculations;COSMOperm;0.00016218100973589298
1,4-Decanediol;MM00006;CCCCCCC(O)CCCO;GFICPCFLWFXIJC-UHFFFAOYSA-N;174.28;2.09;12485271;;DOPC;CCM18;25;0;;;0.23;in-house calculations;COSMOperm;1.6982436524617444
1,5-Decanediol;MM00007;CCCCCC(O)CCCCO;BMHXYCAVLBMDOD-UHFFFAOYSA-N;174.28;2.09;11499301;;DOPC;CCM18;25;0;;;0.06;in-house calculations;COSMOperm;1.1481536214968828
1,6-Hexanediol;MM00009;C[C@@H](O)CC[C@@H](C)O;OHMBHFSEKCCCBW-PHDIDXHHSA-N;118.18;0.53;43078;CHEMBL458616;DOPC;CCM18;25;0;;-0.0690951;-2.46;in-house calculations;COSMOperm;0.0034673685045253167
1,6-Decanediol;MM00008;CCCCC(O)CCCCCO;WMTNCXUJZRJFHB-UHFFFAOYSA-N;174.28;2.09;11073917;;DOPC;CCM18;25;0;;;-0.14;in-house calculations;COSMOperm;0.72443596007499
1,7-Dimethyluric Acid;MM00973;Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O;NOFNCLGCUJJPKU-UHFFFAOYSA-N;196.17;-1.75;91611;;DOPC;CCM18;25;0;;-0.743882;-8;in-house calculations;COSMOperm;0.00000001
1,7-Decanediol;MM00010;CCCC(O)CCCCCCO;QGNYXNXFYTZJHR-UHFFFAOYSA-N;174.28;2.09;22617082;;DOPC;CCM18;25;0;;;-0.37;in-house calculations;COSMOperm;0.42657951880159267
1,8-Decanediol;MM00011;CCC(O)CCCCCCCO;GXNQEVBKQUQPGE-UHFFFAOYSA-N;174.28;2.09;17914602;;DOPC;CCM18;25;0;;;-0.6;in-house calculations;COSMOperm;0.251188643150958
1,8-Octanediol;MM00012;OCCCCCCCCO;OEIJHBUUFURJLI-UHFFFAOYSA-N;146.23;1.31;69420;;DOPC;CCM18;25;0;;;-1.5;in-house calculations;COSMOperm;0.03162277660168379
1,9-Decadiene;MM01008;C=CCCCCCCC=C;NLDGJRWPPOSWLC-UHFFFAOYSA-N;138.25;3.7;15439;;DOPC;CCM18;25;0;;;-0.44;in-house calculations;COSMOperm;0.36307805477010135
1,9-Decanediol;MM00013;CC(O)CCCCCCCCO;BRBMYNGGGPTKKL-UHFFFAOYSA-N;174.28;2.09;10910076;;DOPC;CCM18;25;0;;;-1.05;in-house calculations;COSMOperm;0.08912509381337455
2-Amino-4-Nitrophenol;MM00790;Nc1cc([N+](=O)[O-])ccc1O;VLZVIIYRNMWPSN-UHFFFAOYSA-N;154.13;0.88;3613389;;DOPC;CCM18;25;0;;;-2.5;in-house calculations;COSMOperm;0.0031622776601683794
2-Butanone;MM00791;CCC(C)=O;ZWEHNKRNPOVVGH-UHFFFAOYSA-N;72.11;0.99;6569;;DOPC;CCM18;25;0;;;-1.59;in-house calculations;COSMOperm;0.025703957827688632
2-Chlorophenol;MM00219;Oc1ccccc1Cl;ISPYQTSUDJAMAB-UHFFFAOYSA-N;128.56;2.05;7245;CHEMBL108877;DOPC;CCM18;25;0;;;-0.55;in-house calculations;COSMOperm;0.28183829312644537
2-Deoxyadenosine;MM00320;Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1;OLXZPDWKRNYJJZ-RRKCRQDMSA-N;251.25;-0.95;13730;;DOPC;CCM18;25;0;;-5.47331;-6.26;in-house calculations;COSMOperm;0.0000005495408738576248
2-Ethoxyethanol;MM00792;CCOCCO;ZNQVEEAIQZEUHB-UHFFFAOYSA-N;90.12;0.02;8076;CHEMBL119596;DOPC;CCM18;25;0;;-0.315349;-2.02;in-house calculations;COSMOperm;0.009549925860214359
2-Isopropoxyethanol;MM00023;CC(C)OCCO;HCGFUIQPSOCUHI-UHFFFAOYSA-N;104.15;0.4;7996;;DOPC;CCM18;25;0;;;-1.65;in-house calculations;COSMOperm;0.0223872113856834
2-Naphthol;MM00793;Oc1ccc2ccccc2c1;JWAZRIHNYRIHIV-UHFFFAOYSA-N;144.17;2.55;8663;CHEMBL14126;DOPC;CCM18;25;0;;;-0.19;in-house calculations;COSMOperm;0.6456542290346555
2-Phenyl-1,3-Propanediol Monocarbamate;MM01010;NC(=O)OCC(CO)c1ccccc1;JQVQIZWJBLGVRW-UHFFFAOYSA-N;195.22;0.86;213060;;DOPC;CCM18;25;0;;;-2.73;in-house calculations;COSMOperm;0.0018620871366628676
2-Phenylethanol;MM00794;OCCc1ccccc1;WRMNZCZEMHIOCP-UHFFFAOYSA-N;122.17;1.22;6054;CHEMBL448500;DOPC;CCM18;25;0;;;-1.04;in-house calculations;COSMOperm;0.09120108393559097
2-Butoxyethanol;MM00024;CCCCOCCO;POAOYUHQDCAZBD-UHFFFAOYSA-N;118.18;0.8;8133;;DOPC;CCM18;25;0;;;-1.01;in-house calculations;COSMOperm;0.09772372209558107
2-chloro-1,4-naphthoquinone;MM01011;O=C1C=C(Cl)C(=O)c2ccccc21;CCTJHVLTAJTPBV-UHFFFAOYSA-N;192.6;2.19;;;DOPC;CCM18;25;0;;;-1.09;in-house calculations;COSMOperm;0.0812830516164099
4-Trifluoromethylsalicylic Acid;MM01013;O=C(O)c1ccc(C(F)(F)F)cc1O;XMLFPUBZFSJWCN-UHFFFAOYSA-N;206.12;2.11;164578;;DOPC;CCM18;25;0;;;0.17;in-house calculations;COSMOperm;1.4791083881682074
2-Hydroxyclomipramine;MM01014;CN(C)CCCN1c2ccccc2CCc2cc(O)c(Cl)cc21;QXZNSJJZRXNDJQ-UHFFFAOYSA-N;330.86;4.23;10246110;;DOPC;CCM18;25;0;;;-0.86;in-house calculations;COSMOperm;0.1380384264602885
2-Hydroxydesipramine;MM00019;CNCCCN1c2ccccc2CCc2cc(O)ccc21;NVJBOLMRGMDGLD-UHFFFAOYSA-N;282.39;3.24;121249;;DOPC;CCM18;25;0;;;-0.41;in-house calculations;COSMOperm;0.3890451449942806
2-Hydroxyflutamide;MM01017;CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1;YPQLFJODEKMJEF-UHFFFAOYSA-N;292.21;2.32;91649;;DOPC;CCM18;25;0;;2.3014;-0.99;in-house calculations;COSMOperm;0.10232929922807542
2-Hydroxyimipramine;MM01019;CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21;ROTCPJFWLNDKHU-UHFFFAOYSA-N;296.41;3.58;108051;;DOPC;CCM18;25;0;;;-0.47;in-house calculations;COSMOperm;0.33884415613920255
2-Hydroxymethylolanzapine;MM01021;CN1CCN(C2=c3cc(CO)sc3=Nc3ccccc3N2)CC1;RVFCERGZNZDVTA-UHFFFAOYSA-N;328.44;0.93;9840400;;DOPC;CCM18;25;0;;;-1.5;in-house calculations;COSMOperm;0.03162277660168379
2-Hydroxymexiletine;MM00020;Cc1cc(O)cc(C)c1OCC(C)N;YWOSWRCXWBDSRQ-UHFFFAOYSA-N;195.26;1.74;93285;;DOPC;CCM18;25;0;;;-1.66;in-house calculations;COSMOperm;0.02187761623949553
2-Mercaptopropionic Acid;MM01024;CC(S)C(=O)O;PMNLUUOXGOOLSP-UHFFFAOYSA-N;106.15;0.39;62326;;DOPC;CCM18;25;0;;0.40558;-1.69;in-house calculations;COSMOperm;0.020417379446695295
2-Naphthylamine;MM00025;Nc1ccc2ccccc2c1;JBIJLHTVPXGSAM-UHFFFAOYSA-N;143.19;2.42;7057;CHEMBL278164;DOPC;CCM18;25;0;;;-0.41;in-house calculations;COSMOperm;0.3890451449942806
2-Nitro-P-phenylenediamine;MM00797;Nc1cccc([N+](=O)[O-])c1N;IOCXBXZBNOYTLQ-UHFFFAOYSA-N;153.14;0.76;4359525;;DOPC;CCM18;25;0;;;-1.78;in-house calculations;COSMOperm;0.016595869074375606
2-Nitrotoluene;MM00140;Cc1ccccc1[N+](=O)[O-];PLAZTCDQAHEYBI-UHFFFAOYSA-N;137.14;1.9;6944;;DOPC;CCM18;25;0;;;-0.56;in-house calculations;COSMOperm;0.2754228703338166
2-Phenoxyethanol;MM00026;OCCOc1ccccc1;QCDWFXQBSFUVSP-UHFFFAOYSA-N;138.17;1.06;31236;CHEMBL1229846;DOPC;CCM18;25;0;;;-0.94;in-house calculations;COSMOperm;0.1148153621496883
2-Pyridylacetic Acid;MM01027;O=C(O)Cc1ccccn1;BPSNETAIJADFTO-UHFFFAOYSA-N;137.14;0.71;85318;;DOPC;CCM18;25;0;;;-1.36;in-house calculations;COSMOperm;0.043651583224016584
3-Nitrophenol;MM00225;O=[N+]([O-])c1cccc(O)c1;RTZZCYNQPHTPPL-UHFFFAOYSA-N;139.11;1.3;11137;;DOPC;CCM18;25;0;;;-1;in-house calculations;COSMOperm;0.1
3-Hydroxycarbamazepine;MM00021;NC(=O)N1c2ccccc2C=Cc2ccc(O)cc21;QQCFBZCATDIWTH-UHFFFAOYSA-N;252.27;3.09;135290;;DOPC;CCM18;25;0;;;-2.93;in-house calculations;COSMOperm;0.001174897554939529
Pregnenolone Sulfate;MM01028;CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C;DIJBBUIOWGGQOP-QGVNFLHTSA-N;396.55;4.34;105074;CHEMBL1179605;DOPC;CCM18;25;0;;;-0.77;in-house calculations;COSMOperm;0.16982436524617442
5-Fluorouracil;MM00829;O=c1[nH]cc(F)c(=O)[nH]1;GHASVSINZRGABV-UHFFFAOYSA-N;130.08;-0.8;3385;CHEMBL185;DOPC;CCM18;25;0;;-0.0908871;-6.04;in-house calculations;COSMOperm;0.0000009120108393559096
5-Carboxyfluorescein;MM00053;O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21;NJYVEMPWNAYQQN-UHFFFAOYSA-N;376.32;3.36;123755;;DOPC;CCM18;25;0;;;-2.56;in-house calculations;COSMOperm;0.002754228703338166
6-Methylcoumarin;MM00830;Cc1ccc2oc(=O)ccc2c1;FXFYOPQLGGEACP-UHFFFAOYSA-N;160.17;2.1;7092;;DOPC;CCM18;25;0;;;-0.25;in-house calculations;COSMOperm;0.5623413251903491
7-ethoxycoumarin;MM00831;CCOc1ccc2ccc(=O)oc2c1;LIFAQMGORKPVDH-UHFFFAOYSA-N;190.2;2.19;35703;;DOPC;CCM18;25;0;;;-0.26;in-house calculations;COSMOperm;0.5495408738576245
2-bromo-2-chloroacetonitrile;MM00924;N#CC(Cl)Br;BMWPPNAUMLRKML-UHFFFAOYSA-N;154.39;1.47;55004;;DOPC;CCM18;25;0;;;-0.88;in-house calculations;COSMOperm;0.1318256738556407
Bromocriptine;MM00338;CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12;OZVBMTJYIDMWIL-AYFBDAFISA-N;654.61;3.19;31101;CHEMBL493;DOPC;CCM18;25;0;;;-1.71;in-house calculations;COSMOperm;0.019498445997580455
Bromo(dichloro)methane;MM00925;ClC(Cl)Br;FMWLUWPQPKEARP-UHFFFAOYSA-N;163.83;2.14;6359;;DOPC;CCM18;25;0;;;-0.46;in-house calculations;COSMOperm;0.3467368504525316
Bromoform;MM00027;BrC(Br)Br;DIKBFYAXUHHXCS-UHFFFAOYSA-N;252.73;2.45;5558;CHEMBL345248;DOPC;CCM18;25;0;;;0.2;in-house calculations;COSMOperm;1.5848931924611136
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;MM00453;CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1;ZDIGNSYAACHWNL-HNNXBMFYSA-N;319.25;3.93;6834;CHEMBL811;DOPC;CCM18;25;0;;;-1.06;in-house calculations;COSMOperm;0.08709635899560805
Budesonide;MM00339;CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1;VOVIALXJUBGFJZ-VXKMTNQYSA-N;430.54;2.72;5281004;CHEMBL1370;DOPC;CCM18;25;0;;;-2.68;in-house calculations;COSMOperm;0.0020892961308540386
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;MM00454;CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C;LEBVLXFERQHONN-INIZCTEOSA-N;288.44;3.9;2474;CHEMBL1098;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
Bupropion;MM00455;CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1;SNPPWIUOZRMYNY-VIFPVBQESA-N;239.75;3.3;444;CHEMBL894;DOPC;CCM18;25;0;;;-0.88;in-house calculations;COSMOperm;0.1318256738556407
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;MM00456;O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1;QWCRAEMEVRGPNT-UHFFFAOYSA-N;385.51;2.09;2477;CHEMBL49;DOPC;CCM18;25;0;;;-1.61;in-house calculations;COSMOperm;0.024547089156850298
3-(dibutylamino)propyl 4-aminobenzoate;MM00457;CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1;HQFWVSGBVLEQGA-UHFFFAOYSA-N;306.45;3.72;2480;;DOPC;CCM18;25;0;;;0.45;in-house calculations;COSMOperm;2.8183829312644537
1-butanol;MM00340;CCCCO;LRHPLDYGYMQRHN-UHFFFAOYSA-N;74.12;0.78;263;CHEMBL14245;DOPC;CCM18;25;0;;;-1.18;in-house calculations;COSMOperm;0.06606934480075961
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione;MM00844;CCCCC1(CC)C(=O)NC(=O)NC1=O;STDBAQMTJLUMFW-UHFFFAOYSA-N;212.25;0.94;6473;CHEMBL404422;DOPC;CCM18;25;0;;;-2.97;in-house calculations;COSMOperm;0.001071519305237606
Butyl P-aminobenzoate;MM00028;CCCCOC(=O)c1ccc(N)cc1;IUWVALYLNVXWKX-UHFFFAOYSA-N;193.25;2.23;2482;CHEMBL127516;DOPC;CCM18;25;0;;;-0.32;in-house calculations;COSMOperm;0.4786300923226383
Butyl 4-hydroxybenzoate;MM00029;CCCCOC(=O)c1ccc(O)cc1;QFOHBWFCKVYLES-UHFFFAOYSA-N;194.23;2.35;7184;;DOPC;CCM18;25;0;;2.8085;-0.17;in-house calculations;COSMOperm;0.6760829753919817
Cyclothiazide;MM00350;NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O;BOCUKUHCLICSIY-UHFFFAOYSA-N;389.89;1.23;2910;CHEMBL61593;DOPC;CCM18;25;0;;;-4.81;in-house calculations;COSMOperm;0.000015488166189124828
4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine;MM00472;CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1;JJCFRYNCJDLXIK-UHFFFAOYSA-N;287.41;4.7;2913;CHEMBL516;DOPC;CCM18;25;0;;;-0.98;in-house calculations;COSMOperm;0.10471285480508996
Cytarabine;MM00929;Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1;UHDGCWIWMRVCDJ-UHFFFAOYSA-N;243.22;-2.56;6253;CHEMBL803;DOPC;CCM18;25;0;;-5.47713;-11.61;in-house calculations;COSMOperm;0.0000000000024547089156850334
D-Fructose;MM00351;OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O;LKDRXBCSQODPBY-VRPWFDPXSA-N;180.16;-3.22;2723872;;DOPC;CCM18;25;0;;-5.47635;-6.74;in-house calculations;COSMOperm;0.00000018197008586099824
D-Glucose;MM00352;OCC1OC(O)C(O)C(O)C1O;WQZGKKKJIJFFOK-GASJEMHNSA-N;180.16;-3.22;5793;CHEMBL1222250;DOPC;CCM18;25;0;;-4.09189;-9.43;in-house calculations;COSMOperm;0.0000000003715352290971728
Morphine;MM00524;CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5;BQJCRHHNABKAKU-UHFFFAOYSA-N;285.34;1.2;5288826;CHEMBL70;DOPC;CCM18;25;0;;1.4625;-1.25;in-house calculations;COSMOperm;0.05623413251903491
D8-tetrahydrocannabinol;MM00852;CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21;HCAWPGARWVBULJ-UHFFFAOYSA-N;314.47;5.74;2977;;DOPC;CCM18;25;0;;;0.07;in-house calculations;COSMOperm;1.1748975549395295
DPDPE;MM00731;CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O;MCMMCRYPQBNCPH-UHFFFAOYSA-N;645.8;1.11;104787;CHEMBL31421;DOPC;CCM18;25;0;;;-6.62;in-house calculations;COSMOperm;0.000000239883291901949
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;MM00930;O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12;ZQSIJRDFPHDXIC-UHFFFAOYSA-N;254.24;2.87;5281708;;DOPC;CCM18;25;0;;1.5864;-2;in-house calculations;COSMOperm;0.01
Danazol;MM00353;C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C;POZRVZJJTULAOH-LHZXLZLDSA-N;337.46;4.22;28417;CHEMBL1479;DOPC;CCM18;25;0;;;-1.2;in-house calculations;COSMOperm;0.06309573444801933
Decan-1-ol;MM00853;CCCCCCCCCCO;MWKFXSUHUHTGQN-UHFFFAOYSA-N;158.29;3.12;8174;;DOPC;CCM18;25;0;;;1.18;in-house calculations;COSMOperm;15.13561248436208
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;DOPC;CCM18;25;0;;;-2.26;in-house calculations;COSMOperm;0.005495408738576248
Dextromethorphan;MM00475;COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3;MKXZASYAUGDDCJ-UHFFFAOYSA-N;271.4;3.38;5360696;CHEMBL52440;DOPC;CCM18;25;0;;;-1.32;in-house calculations;COSMOperm;0.047863009232263824
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;MM00476;CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13;JAQUASYNZVUNQP-PVAVHDDUSA-N;257.38;3.08;5360697;;DOPC;CCM18;25;0;;;-0.63;in-house calculations;COSMOperm;0.2344228815319922
1,2-bis(oxiran-2-yl)ethane-1,2-diol;MM00356;OC(C1CO1)C(O)C1CO1;AAFJXZWCNVJTMK-UHFFFAOYSA-N;146.14;-1.49;31789;CHEMBL3137322;DOPC;CCM18;25;0;;-2.55415;-3.8;in-house calculations;COSMOperm;0.00015848931924611142
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;DOPC;CCM18;25;0;;2.88;-0.75;in-house calculations;COSMOperm;0.1778279410038923
Diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane;MM00931;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;FHIVAFMUCKRCQO-UHFFFAOYSA-N;304.35;3.58;3017;;DOPC;CCM18;25;0;;;-1.14;in-house calculations;COSMOperm;0.07244359600749903
2,2-dibromoacetonitrile;MM00933;N#CC(Br)Br;NDSBDLSWTGLNQA-UHFFFAOYSA-N;198.85;1.63;18617;;DOPC;CCM18;25;0;;;-0.62;in-house calculations;COSMOperm;0.23988329190194904
2,2-dichloroacetonitrile;MM00935;N#CC(Cl)Cl;STZZWJCGRKXEFF-UHFFFAOYSA-N;109.94;1.31;18177;;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;DOPC;CCM18;25;0;;;0.02;in-house calculations;COSMOperm;1.0471285480508996
N,N-diethyl-4-methylpiperazine-1-carboxamide;MM00854;CCN(CC)C(=O)N1CCN(C)CC1;RCKMWOKWVGPNJF-UHFFFAOYSA-N;199.3;0.7;3052;CHEMBL684;DOPC;CCM18;25;0;;;-1.16;in-house calculations;COSMOperm;0.06918309709189366
2-(2-hydroxyethoxy)ethanol;MM00014;OCCOCCO;MTHSVFCYNBDYFN-UHFFFAOYSA-N;106.12;-1.01;8117;;DOPC;CCM18;25;0;;-2.29946;-3.07;in-house calculations;COSMOperm;0.0008511380382023768
Diethylene Glycol Butyl Ether;MM00855;CCCCOCCOCCOCCCC;KZVBBTZJMSWGTK-UHFFFAOYSA-N;218.34;2.64;8177;;DOPC;CCM18;25;0;;;-1.27;in-house calculations;COSMOperm;0.05370317963702527
Ethoxyethane;MM00936;CCOCC;RTZKZFJDLAIYFH-UHFFFAOYSA-N;74.12;1.04;3283;;DOPC;CCM18;25;0;;;-1.36;in-house calculations;COSMOperm;0.043651583224016584
Digitoxin;MM00857;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;WDJUZGPOPHTGOT-UHFFFAOYSA-N;764.95;3.25;441207;CHEMBL254219;DOPC;CCM18;25;0;;;-2.34;in-house calculations;COSMOperm;0.004570881896148752
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;DOPC;CCM18;25;0;;;-4.52;in-house calculations;COSMOperm;0.000030199517204020192
Dihydromorphine;MM00858;CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5;IJVCSMSMFSCRME-KBQPJGBKSA-N;287.36;1.42;5359421;CHEMBL1500;DOPC;CCM18;25;0;;;-1.3;in-house calculations;COSMOperm;0.05011872336272722
Diltiazem;MM00477;COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1;HSUGRBWQSSZJOP-UHFFFAOYSA-N;414.53;3.37;39186;CHEMBL23;DOPC;CCM18;25;0;;;-2.07;in-house calculations;COSMOperm;0.008511380382023767
2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide;MM00937;CNC(=O)CSP(=S)(OC)OC;MCWXGJITAZMZEV-UHFFFAOYSA-N;229.26;0.98;3082;;DOPC;CCM18;25;0;;;-1.54;in-house calculations;COSMOperm;0.028840315031266057
N,N-dimethylethanamine;MM00859;CCN(C)C;DAZXVJBJRMWXJP-UHFFFAOYSA-N;73.14;0.57;11723;;DOPC;CCM18;25;0;;;-1.2;in-house calculations;COSMOperm;0.06309573444801933
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;DOPC;CCM18;25;0;;;-0.91;in-house calculations;COSMOperm;0.12302687708123815
Dipyridamole;MM00479;OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1;IZEKFCXSFNUWAM-UHFFFAOYSA-N;504.64;-0.02;3108;CHEMBL932;DOPC;CCM18;25;0;;;-3.18;in-house calculations;COSMOperm;0.0006606934480075957
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;MM00480;CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C;UVTNFZQICZKOEM-UHFFFAOYSA-N;339.48;3.36;3114;CHEMBL517;DOPC;CCM18;25;0;;;-0.57;in-house calculations;COSMOperm;0.2691534803926916
Domperidone;MM00481;O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1;FGXWKSZFVQUSTL-UHFFFAOYSA-N;425.92;3.35;3151;CHEMBL219916;DOPC;CCM18;25;0;;;-1.43;in-house calculations;COSMOperm;0.03715352290971726
Donepezil;MM00482;COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2;ADEBPBSSDYVVLD-UHFFFAOYSA-N;379.5;4.36;3152;CHEMBL502;DOPC;CCM18;25;0;;6.1607;-0.87;in-house calculations;COSMOperm;0.13489628825916536
L-dopamine;MM00483;NCCc1ccc(O)c(O)c1;VYFYYTLLBUKUHU-UHFFFAOYSA-N;153.18;0.6;681;CHEMBL59;DOPC;CCM18;25;0;;;-2.74;in-house calculations;COSMOperm;0.0018197008586099826
(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine;MM00484;CN(C)CCC=C1c2ccccc2COc2ccccc21;ODQWQRRAPPTVAG-UHFFFAOYSA-N;279.38;3.96;667477;CHEMBL101740;DOPC;CCM18;25;0;;;-0.98;in-house calculations;COSMOperm;0.10471285480508996
2-Propylideneoctanoic Acid;MM00860;CCC=C(CCCCCC)C(=O)O;WAYFJTUZNWOHQH-UHFFFAOYSA-N;184.28;3.38;54421236;;DOPC;CCM18;25;0;;;0.25;in-house calculations;COSMOperm;1.7782794100389228
Enalaprilat;MM00732;CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;LZFZMUMEGBBDTC-UHFFFAOYSA-N;348.4;1.13;5462501;CHEMBL577;DOPC;CCM18;25;0;;;-1.51;in-house calculations;COSMOperm;0.030902954325135904
Enoxacin;MM00733;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21;IDYZIJYBMGIQMJ-UHFFFAOYSA-N;320.32;0.66;3229;CHEMBL826;DOPC;CCM18;25;0;;;-2.58;in-house calculations;COSMOperm;0.0026302679918953813
Enrofloxacin;MM00734;CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1;SPFYMRJSYKOXGV-UHFFFAOYSA-N;359.4;2.32;71188;;DOPC;CCM18;25;0;;3.2747;-1.06;in-house calculations;COSMOperm;0.08709635899560805
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;MM00486;CN[C@@H](C)[C@H](O)c1ccccc1;KWGRBVOPPLSCSI-WPRPVWTQSA-N;165.24;1.33;9294;CHEMBL211456;DOPC;CCM18;25;0;;;-1.1;in-house calculations;COSMOperm;0.07943282347242814
L-epinephrine;MM00644;CNCC(O)c1ccc(O)c(O)c1;UCTWMZQNUQWSLP-UHFFFAOYSA-N;183.21;0.35;5816;CHEMBL679;DOPC;CCM18;25;0;;;-3.58;in-house calculations;COSMOperm;0.00026302679918953814
Ergonovine;MM00487;CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1;WVVSZNPYNCNODU-UHFFFAOYSA-N;325.41;1.53;443884;CHEMBL119443;DOPC;CCM18;25;0;;;-1.69;in-house calculations;COSMOperm;0.020417379446695295
Ergotamine;MM00488;CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21;XCGSFFUVFURLIX-VFGNJEKYSA-N;581.67;1.99;8223;CHEMBL442;DOPC;CCM18;25;0;;;-1.78;in-house calculations;COSMOperm;0.016595869074375606
Meso-erythritol;MM00068;OC[C@H](O)[C@H](O)CO;UNXHWFMMPAWVPI-ZXZARUISSA-N;122.12;-2.31;222285;CHEMBL349605;DOPC;CCM18;25;0;;-5.44031;-5;in-house calculations;COSMOperm;0.00001
Erythromycin;MM00489;CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O;ULGZDMOVFRHVEP-UHFFFAOYSA-N;733.94;1.79;12560;CHEMBL532;DOPC;CCM18;25;0;;;-2.93;in-house calculations;COSMOperm;0.001174897554939529
Estradiol;MM00197;CC12CCC3c4ccc(O)cc4CCC3C1CCC2O;VOXZDWNPVJITMN-UHFFFAOYSA-N;272.39;3.61;5757;CHEMBL135;DOPC;CCM18;25;0;;;-0.94;in-house calculations;COSMOperm;0.1148153621496883
Estriol;MM00201;C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O;PROQIPRRNZUXQM-ZXXIGWHRSA-N;288.39;2.58;5756;CHEMBL193482;DOPC;CCM18;25;0;;;-1.85;in-house calculations;COSMOperm;0.01412537544622754
Estrone;MM00114;CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O;DNXHEGUUPJUMQT-UHFFFAOYSA-N;270.37;3.82;5870;CHEMBL1405;DOPC;CCM18;25;0;;;-1.07;in-house calculations;COSMOperm;0.08511380382023763
Ethanolamine;MM00490;NCCO;HZAXFHJVJLSVMW-UHFFFAOYSA-N;61.08;-1.06;700;CHEMBL104943;DOPC;CCM18;25;0;;-5.37549;-4.42;in-house calculations;COSMOperm;0.000038018939632056124
3-ethyl-3-methylpyrrolidine-2,5-dione;MM00359;CCC1(C)CC(=O)NC1=O;HAPOVYFOVVWLRS-UHFFFAOYSA-N;141.17;0.45;3291;CHEMBL696;DOPC;CCM18;25;0;;;-2.87;in-house calculations;COSMOperm;0.0013489628825916532
Ethanamine;MM00491;CCN;QUSNBJAOOMFDIB-UHFFFAOYSA-N;45.09;-0.04;6341;;DOPC;CCM18;25;0;;-0.0988084;-1.85;in-house calculations;COSMOperm;0.01412537544622754
Ethylbenzene;MM00861;CCc1ccccc1;YNQLUTRBYVCPMQ-UHFFFAOYSA-N;106.17;2.25;7500;;DOPC;CCM18;25;0;;;-0.53;in-house calculations;COSMOperm;0.29512092266663853
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid;MM00946;CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3;NNYBQONXHNTVIJ-UHFFFAOYSA-N;287.36;3.38;3308;CHEMBL622;DOPC;CCM18;25;0;;;-0.4;in-house calculations;COSMOperm;0.3981071705534972
Etoposide;MM00361;COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O;VJJPUSNTGOMMGY-UHFFFAOYSA-N;588.56;1.34;36462;CHEMBL44657;DOPC;CCM18;25;0;;;-2.88;in-house calculations;COSMOperm;0.0013182567385564075
MM01031;MM01031;Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1;MNJVRJDLRVPLFE-UHFFFAOYSA-N;358.85;4.18;;;DOPC;CCM18;25;0;;;-1.54;in-house calculations;COSMOperm;0.028840315031266057
Etorphine;MM00863;CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5;CAHCBJPUTCKATP-FAWZKKEFSA-N;411.54;3.16;644209;;DOPC;CCM18;25;0;;;-1.19;in-house calculations;COSMOperm;0.06456542290346556
3-methylimidazo[4,5-f]quinolin-2-amine;MM00880;Cn1c(N)nc2c3cccnc3ccc21;ARZWATDYIYAUTA-UHFFFAOYSA-N;198.23;1.7;53462;;DOPC;CCM18;25;0;;;-2.74;in-house calculations;COSMOperm;0.0018197008586099826
Ibuprofen;MM00045;CC(C)Cc1ccc(C(C)C(=O)O)cc1;HEFNNWSXXWATRW-UHFFFAOYSA-N;206.29;3.07;3672;CHEMBL521;DOPC;CCM18;25;0;;;0.32;in-house calculations;COSMOperm;2.0892961308540396
Imatinib;MM00503;Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1;KTUFNOKKBVMGRW-UHFFFAOYSA-N;493.62;4.59;5291;CHEMBL941;DOPC;CCM18;25;0;;;-1.35;in-house calculations;COSMOperm;0.0446683592150963
Imipramine;MM00504;CN(C)CCCN1c2ccccc2CCc2ccccc21;BCGWQEUPMDMJNV-UHFFFAOYSA-N;280.42;3.88;3696;CHEMBL11;DOPC;CCM18;25;0;;;-0.94;in-house calculations;COSMOperm;0.1148153621496883
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;DOPC;CCM18;25;0;;;-0.36;in-house calculations;COSMOperm;0.436515832240166
Iso-thymol;MM00954;Cc1ccc(C(C)C)cc1O;RECUKUPTGUEGMW-UHFFFAOYSA-N;150.22;2.82;10364;;DOPC;CCM18;25;0;;;-0.3;in-house calculations;COSMOperm;0.5011872336272722
Isobutyramide;MM00378;CC(C)C(N)=O;WFKAJVHLWXSISD-UHFFFAOYSA-N;87.12;0.13;68424;;DOPC;CCM18;25;0;;-0.0242024;-2.77;in-house calculations;COSMOperm;0.0016982436524617442
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;MM00379;Cc1cc(C(=O)NNCc2ccccc2)no1;XKFPYPQQHFEXRZ-UHFFFAOYSA-N;231.26;1.42;3759;;DOPC;CCM18;25;0;;1.3611;-1.4;in-house calculations;COSMOperm;0.039810717055349734
2-methoxy-4-[(E)-prop-1-enyl]phenol;MM00881;C/C=C/c1ccc(O)c(OC)c1;BJIOGJUNALELMI-ONEGZZNKSA-N;164.2;2.43;853433;;DOPC;CCM18;25;0;;;-0.16;in-house calculations;COSMOperm;0.6918309709189365
Propan-2-ol;MM00380;CC(C)O;KFZMGEQAYNKOFK-UHFFFAOYSA-N;60.1;0.39;3776;CHEMBL582;DOPC;CCM18;25;0;;-0.0437329;-1.8;in-house calculations;COSMOperm;0.015848931924611134
Isoquinoline;MM00882;c1ccc2cnccc2c1;AWJUIBRHMBBTKR-UHFFFAOYSA-N;129.16;2.23;8405;CHEMBL12315;DOPC;CCM18;25;0;;;-0.67;in-house calculations;COSMOperm;0.2137962089502232
Isoxicam;MM00660;Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1;YYUAYBYLJSNDCX-UHFFFAOYSA-N;335.34;1.48;54677972;CHEMBL53292;DOPC;CCM18;25;0;;;-0.87;in-house calculations;COSMOperm;0.13489628825916536
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;MM00661;O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12;IYRMWMYZSQPJKC-UHFFFAOYSA-N;286.24;2.28;5280863;CHEMBL150;DOPC;CCM18;25;0;;;-0.58;in-house calculations;COSMOperm;0.2630267991895382
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one;MM00956;CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1;ALFGKMXHOUSVAD-UHFFFAOYSA-N;247.34;2.33;10101;CHEMBL47072;DOPC;CCM18;25;0;;;-1.05;in-house calculations;COSMOperm;0.08912509381337455
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;DOPC;CCM18;25;0;;;-0.57;in-house calculations;COSMOperm;0.2691534803926916
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;MM00957;O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O;OZWKMVRBQXNZKK-UHFFFAOYSA-N;255.27;2.29;3826;CHEMBL469;DOPC;CCM18;25;0;;;-0.72;in-house calculations;COSMOperm;0.19054607179632474
L-Dopa;MM00746;NC(Cc1ccc(O)c(O)c1)C(=O)O;WTDRDQBEARUVNC-UHFFFAOYSA-N;197.19;0.05;6047;CHEMBL1009;DOPC;CCM18;25;0;;;-4.53;in-house calculations;COSMOperm;0.00002951209226666384
L-Kynurenine;MM00751;Nc1ccccc1C(=O)C[C@H](N)C(=O)O;YGPSJZOEDVAXAB-QMMMGPOBSA-N;208.22;0.25;161166;CHEMBL498416;DOPC;CCM18;25;0;;;-2.19;in-house calculations;COSMOperm;0.006456542290346556
L-alanyl-L-tryptophan;MM00883;CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O;WUGMRIBZSVSJNP-UHFFFAOYSA-N;275.31;0.63;85362;;DOPC;CCM18;25;0;;;-4.65;in-house calculations;COSMOperm;0.00002238721138568338
Labetalol;MM00507;CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1;SGUAFYQXFOLMHL-UHFFFAOYSA-N;328.41;2.14;3869;CHEMBL429;DOPC;CCM18;25;0;;;0.21;in-house calculations;COSMOperm;1.62181009735893
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;MM00382;Nc1ccn(C2CSC(CO)O2)c(=O)n1;JTEGQNOMFQHVDC-UHFFFAOYSA-N;229.26;-0.59;60825;CHEMBL141;DOPC;CCM18;25;0;;-1.14851;-7.95;in-house calculations;COSMOperm;0.00000001122018454301963
Lamotrigine;MM00383;Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1;PYZRQGJRPPTADH-UHFFFAOYSA-N;256.1;2.01;3878;CHEMBL741;DOPC;CCM18;25;0;;0.9884;-2.63;in-house calculations;COSMOperm;0.0023442288153199225
Lansoprazole;MM00384;Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1;MJIHNNLFOKEZEW-UHFFFAOYSA-N;369.37;3.52;3883;CHEMBL480;DOPC;CCM18;25;0;;;-0.85;in-house calculations;COSMOperm;0.14125375446227545
Levofloxacin;MM00762;C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23;GSDSWSVVBLHKDQ-JTQLQIEISA-N;361.37;1.54;149096;CHEMBL33;DOPC;CCM18;25;0;;;-3.02;in-house calculations;COSMOperm;0.0009549925860214359
Lidocaine;MM00092;CCN(CC)CC(=O)Nc1c(C)cccc1C;NNJVILVZKWQKPM-UHFFFAOYSA-N;234.34;2.58;3676;CHEMBL79;DOPC;CCM18;25;0;;;-0.75;in-house calculations;COSMOperm;0.1778279410038923
Lomefloxacin;MM00764;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21;ZEKZLJVOYLTDKK-UHFFFAOYSA-N;351.35;1.8;3948;CHEMBL561;DOPC;CCM18;25;0;;;-3;in-house calculations;COSMOperm;0.001
Loratadine;MM00385;CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1;JCCNYMKQOSZNPW-UHFFFAOYSA-N;382.89;4.89;3957;CHEMBL998;DOPC;CCM18;25;0;;;-1.24;in-house calculations;COSMOperm;0.057543993733715694
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;MM00960;CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O;WLHQHAUOOXYABV-UHFFFAOYSA-N;371.83;2.3;54690031;CHEMBL1569487;DOPC;CCM18;25;0;;;-0.6;in-house calculations;COSMOperm;0.251188643150958
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine;MM00510;CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1;XJGVXQDUIWGIRW-UHFFFAOYSA-N;327.82;3.77;3964;CHEMBL831;DOPC;CCM18;25;0;;;-1.29;in-house calculations;COSMOperm;0.05128613839913648
Methylurea;MM00389;CNC(N)=O;XGEGHDBEHXKFPX-UHFFFAOYSA-N;74.08;-0.72;11719;;DOPC;CCM18;25;0;;-0.786375;-5.62;in-house calculations;COSMOperm;0.0000023988329190194897
Metipranolol;MM00516;CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C;BQIPXWYNLPYNHW-UHFFFAOYSA-N;309.41;2.27;31477;CHEMBL1291;DOPC;CCM18;25;0;;3.1538;-1.41;in-house calculations;COSMOperm;0.03890451449942807
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;MM00517;CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC;TTWJBBZEZQICBI-UHFFFAOYSA-N;299.8;2;4168;CHEMBL86;DOPC;CCM18;25;0;;;-0.84;in-house calculations;COSMOperm;0.14454397707459277
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;DOPC;CCM18;25;0;;2.4125;-3.84;in-house calculations;COSMOperm;0.0001445439770745928
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;DOPC;CCM18;25;0;;;-1.14;in-house calculations;COSMOperm;0.07244359600749903
Metronidazole;MM00391;Cc1ncc([N+](=O)[O-])n1CCO;VAOCPAMSLUNLGC-UHFFFAOYSA-N;171.16;0.09;4173;CHEMBL137;DOPC;CCM18;25;0;;;-2.41;in-house calculations;COSMOperm;0.003890451449942805
1-(2,6-dimethylphenoxy)propan-2-amine;MM00518;Cc1cccc(C)c1OCC(C)N;VLPIATFUUWWMKC-UHFFFAOYSA-N;179.26;2.03;4178;CHEMBL558;DOPC;CCM18;25;0;;;-0.7;in-house calculations;COSMOperm;0.19952623149688797
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;MM00088;Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1;BYBLEWFAAKGYCD-UHFFFAOYSA-N;416.14;6.45;4189;CHEMBL91;DOPC;CCM18;25;0;;;-0.69;in-house calculations;COSMOperm;0.20417379446695297
Midazolam;MM00519;Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2;DDLIGBOFAVUZHB-UHFFFAOYSA-N;325.77;4.32;4192;CHEMBL655;DOPC;CCM18;25;0;;;-0.84;in-house calculations;COSMOperm;0.14454397707459277
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;MM00520;CN1CCN2c3ncccc3Cc3ccccc3C2C1;RONZAEMNMFQXRA-UHFFFAOYSA-N;265.36;2.48;4205;CHEMBL654;DOPC;CCM18;25;0;;;-1;in-house calculations;COSMOperm;0.1
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol;MM00521;COCC(O)Cn1ccnc1[N+](=O)[O-];OBBCSXFCDPPXOL-UHFFFAOYSA-N;201.18;-0.2;26105;CHEMBL42161;DOPC;CCM18;25;0;;;-2.69;in-house calculations;COSMOperm;0.0020417379446695297
Montelukast;MM00669;CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1;UCHDWCPVSPXUMX-UHFFFAOYSA-N;586.2;8.95;5281040;CHEMBL787;DOPC;CCM18;25;0;;;-0.68;in-house calculations;COSMOperm;0.20892961308540392
1-methyl-2-[(E)-2-(3-methylthiophen-2-yl)ethenyl]-5,6-dihydro-4H-pyrimidine;MM00523;Cc1ccsc1/C=C/C1=NCCCN1C;NVEPPWDVLBMNMB-SNAWJCMRSA-N;220.34;2.8;5353792;;DOPC;CCM18;25;0;;4.1203;-0.6;in-house calculations;COSMOperm;0.251188643150958
Morphine;MM00524;CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5;BQJCRHHNABKAKU-UHFFFAOYSA-N;285.34;1.2;5288826;CHEMBL70;DOPC;CCM18;25;0;;;-1.37;in-house calculations;COSMOperm;0.04265795188015926
Moxifloxacin;MM00767;COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12;FABPRXSRWADJSP-MEDUHNTESA-N;401.44;2.37;152946;CHEMBL32;DOPC;CCM18;25;0;;3.1616;-1.87;in-house calculations;COSMOperm;0.013489628825916533
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;DOPC;CCM18;25;0;;;-1.2;in-house calculations;COSMOperm;0.06309573444801933
Nalbuphine;MM00526;Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314;NETZHAKZCGBWSS-CEDHKZHLSA-N;357.45;1.71;5311304;CHEMBL895;DOPC;CCM18;25;0;;;-0.33;in-house calculations;COSMOperm;0.4677351412871982
Naloxone;MM00277;C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5;UZHSEJADLWPNLE-UHFFFAOYSA-N;327.38;1.3;5284596;CHEMBL80;DOPC;CCM18;25;0;;1.7917;-0.99;in-house calculations;COSMOperm;0.10232929922807542
Naltrindole;MM00527;Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314;WIYUZYBFCWCCQJ-IFKAHUTRSA-N;414.51;3.57;5497186;;DOPC;CCM18;25;0;;;-0.37;in-house calculations;COSMOperm;0.42657951880159267
Naphthalene;MM00890;c1ccc2ccccc2c1;UFWIBTONFRDIAS-UHFFFAOYSA-N;128.17;2.84;931;;DOPC;CCM18;25;0;;3.8262;-0.18;in-house calculations;COSMOperm;0.660693448007596
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;DOPC;CCM18;25;0;;;-0.15;in-house calculations;COSMOperm;0.7079457843841379
Naringenin;MM00673;O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21;FTVWIRXFELQLPI-UHFFFAOYSA-N;272.26;2.51;439246;CHEMBL9352;DOPC;CCM18;25;0;;;-1.09;in-house calculations;COSMOperm;0.0812830516164099
Neotrofin;MM00674;O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)[O-])cc1.[K+];MICLTPPSCUXHJT-UHFFFAOYSA-M;365.39;-3.48;23663995;;DOPC;CCM18;25;0;;;-7.07;in-house calculations;COSMOperm;0.00000008511380382023759
Netivudine;MM00395;CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O;QLOCVMVCRJOTTM-SDNRWEOFSA-N;282.25;-2.48;55281;CHEMBL1097615;DOPC;CCM18;25;0;;-1.47863;-8.4;in-house calculations;COSMOperm;0.000000003981071705534969
Nicardipine;MM00278;COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1;ZBBHBTPTTSWHBA-UHFFFAOYSA-N;479.53;3.68;4474;CHEMBL1484;DOPC;CCM18;25;0;;;-1.47;in-house calculations;COSMOperm;0.033884415613920256
2-(pyridine-3-carbonylamino)ethyl nitrate;MM00891;O=C(NCCO[N+](=O)[O-])c1cccnc1;LBHIOVVIQHSOQN-UHFFFAOYSA-N;211.18;0.02;47528;CHEMBL284906;DOPC;CCM18;25;0;;1.3924;-1.16;in-house calculations;COSMOperm;0.06918309709189366
(s)-3-(1-methylpyrrolidin-2-yl)pyridine;MM00529;CN1CCCC1c1cccnc1;SNICXCGAKADSCV-UHFFFAOYSA-N;162.24;1.85;89594;CHEMBL3;DOPC;CCM18;25;0;;;-0.78;in-house calculations;COSMOperm;0.16595869074375605
4-nitro-2-phenoxymethanesulfonanilide;MM00279;CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1;HYWYRSMBCFDLJT-UHFFFAOYSA-N;308.32;2.76;4495;CHEMBL56367;DOPC;CCM18;25;0;;;-0.41;in-house calculations;COSMOperm;0.3890451449942806
Nitrobenzene;MM00136;O=[N+]([O-])c1ccccc1;LQNUZADURLCDLV-UHFFFAOYSA-N;123.11;1.59;7416;;DOPC;CCM18;25;0;;1.5118;-0.7;in-house calculations;COSMOperm;0.19952623149688797
Propane-1,2,3-triyl trinitrate;MM00893;O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-];SNIOPGDIGTZGOP-UHFFFAOYSA-N;227.09;-1.02;4510;CHEMBL730;DOPC;CCM18;25;0;;;-0.08;in-house calculations;COSMOperm;0.831763771102671
Nizatidine;MM00084;CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1;SGXXNSQHWDMGGP-UHFFFAOYSA-N;331.47;1.32;3033637;CHEMBL3183075;DOPC;CCM18;25;0;;1.5536;-1.69;in-house calculations;COSMOperm;0.020417379446695295
Nonan-1-ol;MM00894;CCCCCCCCCO;ZWRUINPWMLAQRD-UHFFFAOYSA-N;144.26;2.73;8914;CHEMBL24563;DOPC;CCM18;25;0;;;1.07;in-house calculations;COSMOperm;11.748975549395297
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;DOPC;CCM18;25;0;;;-4.92;in-house calculations;COSMOperm;0.000012022644346174132
Nortriptyline;MM00280;CNCCC=C1c2ccccc2CCc2ccccc21;PHVGLTMQBUFIQQ-UHFFFAOYSA-N;263.38;3.83;4543;CHEMBL445;DOPC;CCM18;25;0;;;-0.59;in-house calculations;COSMOperm;0.2570395782768864
2-methylphenol;MM01283;Cc1ccccc1O;QWVGKYWNOKOFNN-UHFFFAOYSA-N;108.14;1.7;335;;DOPC;CCM18;25;0;;;-0.85;in-house calculations;COSMOperm;0.14125375446227545
O-Phenylenediamine;MM00282;Nc1ccccc1N;GEYOCULIXLDCMW-UHFFFAOYSA-N;108.14;0.85;7243;;DOPC;CCM18;25;0;;-0.144029;-2.05;in-house calculations;COSMOperm;0.008912509381337459
O-toluidine;MM00284;Cc1ccccc1N;RNVCVTLRINQCPJ-UHFFFAOYSA-N;107.16;1.58;7242;;DOPC;CCM18;25;0;;;-1.01;in-house calculations;COSMOperm;0.09772372209558107
O-Tolunitrile;MM00285;Cc1ccccc1C#N;NWPNXBQSRGKSJB-UHFFFAOYSA-N;117.15;1.87;10721;;DOPC;CCM18;25;0;;;-0.52;in-house calculations;COSMOperm;0.3019951720402016
Octan-1-ol;MM00895;CCCCCCCCO;KBPLFHHGFOOTCA-UHFFFAOYSA-N;130.23;2.34;957;CHEMBL26215;DOPC;CCM18;25;0;;;0.82;in-house calculations;COSMOperm;6.606934480075959
Octyl 4-hydroxybenzoate;MM00287;CCCCCCCCOC(=O)c1ccc(O)cc1;RIKCMEDSBFQFAL-UHFFFAOYSA-N;250.34;3.91;14642;;DOPC;CCM18;25;0;;;0.86;in-house calculations;COSMOperm;7.244359600749901
Ouabain;MM00896;CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O;LPMXVESGRSUGHW-UHFFFAOYSA-N;584.66;-1.52;439501;CHEMBL222863;DOPC;CCM18;25;0;;-3.22862;-11.43;in-house calculations;COSMOperm;0.0000000000037153522909717275
Oxazolone;MM00897;CCOC=C1N=C(c2ccccc2)OC1=O;SJHPCNCNNSSLPL-UHFFFAOYSA-N;217.22;1.87;1712094;;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
Oxprenolol;MM00289;C=CCOc1ccccc1OCC(O)CNC(C)C;CEMAWMOMDPGJMB-UHFFFAOYSA-N;265.35;1.99;4631;CHEMBL546;DOPC;CCM18;25;0;;;-1.31;in-house calculations;COSMOperm;0.04897788193684462
Oxycodone;MM00533;COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314;BRUQQQPBMZOVGD-XFKAJCMBSA-N;315.37;1.05;5284603;CHEMBL656;DOPC;CCM18;25;0;;1.7342;-1.38;in-house calculations;COSMOperm;0.04168693834703355
Propanamide;MM00413;CCC(N)=O;QLNJFJADRCOGBJ-UHFFFAOYSA-N;73.1;-0.12;6578;CHEMBL1235716;DOPC;CCM18;25;0;;-0.484378;-3.53;in-house calculations;COSMOperm;0.0002951209226666387
Propoxyphene;MM00552;CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C;XLMALTXPSGQGBX-GCJKJVERSA-N;339.48;4.28;10100;CHEMBL1213351;DOPC;CCM18;25;0;;;-1.5;in-house calculations;COSMOperm;0.03162277660168379
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;DOPC;CCM18;25;0;;;-0.78;in-house calculations;COSMOperm;0.16595869074375605
Propyl 4-hydroxybenzoate;MM00299;CCCOC(=O)c1ccc(O)cc1;QELSKZZBTMNZEB-UHFFFAOYSA-N;180.2;1.96;7175;;DOPC;CCM18;25;0;;2.2912;-0.47;in-house calculations;COSMOperm;0.33884415613920255
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one;MM00415;CCCc1cc(=O)[nH]c(=S)[nH]1;KNAHARQHSZJURB-UHFFFAOYSA-N;170.24;1.38;657298;CHEMBL1518;DOPC;CCM18;25;0;;;-3.3;in-house calculations;COSMOperm;0.0005011872336272725
Pumafentrine;MM00554;CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21;CVDXFPBVOIERBH-JWQCQUIFSA-N;477.65;4.99;3052763;;DOPC;CCM18;25;0;;6.67985;-1.78;in-house calculations;COSMOperm;0.016595869074375606
Pyridoxine;MM00555;Cc1ncc(CO)c(CO)c1O;LXNHXLLTXMVWPM-UHFFFAOYSA-N;169.18;0.08;1054;CHEMBL1364;DOPC;CCM18;25;0;;-0.227191;-6.42;in-house calculations;COSMOperm;0.00000038018939632056126
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;MM00556;CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1;WKSAUQYGYAYLPV-UHFFFAOYSA-N;248.72;2.52;4993;CHEMBL36;DOPC;CCM18;25;0;;;-0.54;in-house calculations;COSMOperm;0.28840315031266056
Benzene-1,2,3-triol;MM00300;Oc1cccc(O)c1O;WQGWDDDVZFFDIG-UHFFFAOYSA-N;126.11;0.8;1057;;DOPC;CCM18;25;0;;;-2.46;in-house calculations;COSMOperm;0.0034673685045253167
Quercetin;MM00047;O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12;REFJWTPEDVJJIY-UHFFFAOYSA-N;302.24;1.99;5280343;CHEMBL50;DOPC;CCM18;25;0;;;-1.84;in-house calculations;COSMOperm;0.014454397707459272
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;MM00557;OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1;URKOMYMAXPYINW-UHFFFAOYSA-N;383.52;2.86;5002;CHEMBL716;DOPC;CCM18;25;0;;;-0.94;in-house calculations;COSMOperm;0.1148153621496883
Quinidine;MM00558;C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-LHHVKLHASA-N;324.42;3.17;441074;CHEMBL1294;DOPC;CCM18;25;0;;3.5466;-1.15;in-house calculations;COSMOperm;0.0707945784384138
Quinine;MM00559;C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-WZBLMQSHSA-N;324.42;3.17;3034034;CHEMBL170;DOPC;CCM18;25;0;;;-0.99;in-house calculations;COSMOperm;0.10232929922807542
1,2,3,4,5-pentachloro-6-nitrobenzene;MM00416;O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl;LKPLKUMXSAEKID-UHFFFAOYSA-N;295.34;4.86;6720;;DOPC;CCM18;25;0;;;0.09;in-house calculations;COSMOperm;1.2302687708123816
Raffinose;MM00301;OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O;MUPFEKGTMRGPLJ-ZQSKZDJDSA-N;504.44;-7.57;439242;;DOPC;CCM18;25;0;;-5.47713;-14.96;in-house calculations;COSMOperm;0.0000000000000010964781961431829
Ranitidine;MM01053;CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1;VMXUWOKSQNHOCA-UHFFFAOYSA-N;314.41;1.46;5039;;DOPC;CCM18;25;0;;;-1.14;in-house calculations;COSMOperm;0.07244359600749903
Resorcinol;MM00903;Oc1cccc(O)c1;GHMLBKRAJCXXBS-UHFFFAOYSA-N;110.11;1.1;5054;CHEMBL24147;DOPC;CCM18;25;0;;;-2.92;in-house calculations;COSMOperm;0.001202264434617413
Resveratrol;MM00418;Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1;LUKBXSAWLPMMSZ-UHFFFAOYSA-N;228.25;2.97;445154;CHEMBL1237022;DOPC;CCM18;25;0;;;-2.23;in-house calculations;COSMOperm;0.00588843655355589
1-(1-adamantyl)ethanamine;MM00560;CC(N)C12CC3CC(CC(C3)C1)C2;UBCHPRBFMUDMNC-UHFFFAOYSA-N;179.31;2.55;5071;CHEMBL959;DOPC;CCM18;25;0;;;0.25;in-house calculations;COSMOperm;1.7782794100389228
Risperidone;MM00561;Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2;RAPZEAPATHNIPO-UHFFFAOYSA-N;410.49;3.59;5073;CHEMBL85;DOPC;CCM18;25;0;;;-1.14;in-house calculations;COSMOperm;0.07244359600749903
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;MM00562;CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12;ULFRLSNUDGIQQP-UHFFFAOYSA-N;269.35;1.91;5078;CHEMBL905;DOPC;CCM18;25;0;;;-1.13;in-house calculations;COSMOperm;0.07413102413009177
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;MM00576;O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12;PHLBKPHSAVXXEF-UHFFFAOYSA-N;371.87;2.36;5533;CHEMBL621;DOPC;CCM18;25;0;;;-1.12;in-house calculations;COSMOperm;0.07585775750291836
Triamcinolone;MM00307;CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F;GFNANZIMVAIWHM-OBYCQNJPSA-N;394.44;0.62;31307;CHEMBL1451;DOPC;CCM18;25;0;;-0.0838858;-4.04;in-house calculations;COSMOperm;0.00009120108393559096
6-phenylpteridine-2,4,7-triamine;MM00577;Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1;FNYLWPVRPXGIIP-UHFFFAOYSA-N;253.27;0.83;5546;CHEMBL585;DOPC;CCM18;25;0;;;-4.36;in-house calculations;COSMOperm;0.000043651583224016566
Chloroform;MM00912;ClC(Cl)Cl;HEDRZPFGACZZDS-UHFFFAOYSA-N;119.38;1.99;6212;;DOPC;CCM18;25;0;;;-0.14;in-house calculations;COSMOperm;0.72443596007499
Triclosan;MM00310;Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl;XEFQLINVKFYRCS-UHFFFAOYSA-N;289.55;5.14;5564;CHEMBL849;DOPC;CCM18;25;0;;;0.03;in-house calculations;COSMOperm;1.0715193052376064
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;MM00578;CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1;ZEWQUBUPAILYHI-UHFFFAOYSA-N;407.51;4.95;5566;CHEMBL422;DOPC;CCM18;25;0;;;-1.35;in-house calculations;COSMOperm;0.0446683592150963
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;MM00580;OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1;HWHLPVGTWGOCJO-UHFFFAOYSA-N;301.47;4.33;5572;CHEMBL1490;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
Trimethoprim;MM00581;COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC;IEDVJHCEMCRBQM-UHFFFAOYSA-N;290.32;1.26;5578;CHEMBL22;DOPC;CCM18;25;0;;;-2.46;in-house calculations;COSMOperm;0.0034673685045253167
Trimipramine;MM00254;CC(CN(C)C)CN1c2ccccc2CCc2ccccc21;ZSCDBOWYZJWBIY-UHFFFAOYSA-N;294.44;4.12;5584;CHEMBL644;DOPC;CCM18;25;0;;;-1.04;in-house calculations;COSMOperm;0.09120108393559097
2,5,9-trimethylfuro[3,2-g]chromen-7-one;MM00429;Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1;FMHHVULEAZTJMA-UHFFFAOYSA-N;228.25;3.46;5585;CHEMBL1475;DOPC;CCM18;25;0;;;-0.18;in-house calculations;COSMOperm;0.660693448007596
Trovafloxacin;MM00774;NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12;WVPSKSLAZQPAKQ-SOSAQKQKSA-N;416.36;1.89;62959;CHEMBL428;DOPC;CCM18;25;0;;;-1.3;in-house calculations;COSMOperm;0.05011872336272722
Tryptamine;MM00582;NCCc1c[nH]c2ccccc12;APJYDQYYACXCRM-UHFFFAOYSA-N;160.22;1.67;1150;CHEMBL6640;DOPC;CCM18;25;0;;;-0.97;in-house calculations;COSMOperm;0.10715193052376065
N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;MM00583;CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1;PGZRDDYTKFZSFR-ONTIZHBOSA-N;356.51;3.25;105104;;DOPC;CCM18;25;0;;;-1.93;in-house calculations;COSMOperm;0.011748975549395297
Urea;MM00065;NC(N)=O;XSQUKJJJFZCRTK-UHFFFAOYSA-N;60.06;-0.98;1176;CHEMBL985;DOPC;CCM18;25;0;;-0.403734;-5.39;in-house calculations;COSMOperm;0.000004073802778041131
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide;MM00430;Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1;LNPDTQAFDNKSHK-UHFFFAOYSA-N;314.37;2.96;119607;CHEMBL865;DOPC;CCM18;25;0;;;-0.97;in-house calculations;COSMOperm;0.10715193052376065
Valsartan;MM00311;CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C;ACWBQPMHZXGDFX-UHFFFAOYSA-N;435.53;4.16;60846;CHEMBL1069;DOPC;CCM18;25;0;;;-1.21;in-house calculations;COSMOperm;0.06165950018614822
4-hydroxy-3-methoxybenzaldehyde;MM00913;COc1cc(C=O)ccc1O;MWOOGOJBHIARFG-UHFFFAOYSA-N;152.15;1.21;1183;;DOPC;CCM18;25;0;;;-1.22;in-house calculations;COSMOperm;0.06025595860743578
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;MM00584;COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1;PNVNVHUZROJLTJ-UHFFFAOYSA-N;277.41;3.04;5656;CHEMBL637;DOPC;CCM18;25;0;;;-1.19;in-house calculations;COSMOperm;0.06456542290346556
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;DOPC;CCM18;25;0;;;-1.65;in-house calculations;COSMOperm;0.0223872113856834
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;DOPC;CCM18;25;0;;;-0.69;in-house calculations;COSMOperm;0.20417379446695297
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;DOPC;CCM18;25;0;;-1.84384;-4.61;in-house calculations;COSMOperm;0.000024547089156850286
Zaleplon;MM00434;CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1;HUNXMJYCHXQEGX-UHFFFAOYSA-N;305.34;2.64;5719;CHEMBL1521;DOPC;CCM18;25;0;;;-1.58;in-house calculations;COSMOperm;0.026302679918953815
Zearalenone;MM00312;C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1;MBMQEIFVQACCCH-QBODLPLBSA-N;318.37;3.58;5281576;;DOPC;CCM18;25;0;;;-1.05;in-house calculations;COSMOperm;0.08912509381337455
Zidovudine;MM00077;Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O;HBOMLICNUCNMMY-UHFFFAOYSA-N;267.25;-0.2;35370;CHEMBL129;DOPC;CCM18;25;0;;-0.0703064;-4.63;in-house calculations;COSMOperm;0.00002344228815319923
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;MM00588;CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1;OYPPVKRFBIWMSX-SXGWCWSVSA-N;317.23;3.84;5365247;CHEMBL37744;DOPC;CCM18;25;0;;;-1.11;in-house calculations;COSMOperm;0.07762471166286916
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;MM00589;O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1;MVWVFYHBGMAFLY-UHFFFAOYSA-N;412.95;3.81;60854;CHEMBL708;DOPC;CCM18;25;0;;;-0.62;in-house calculations;COSMOperm;0.23988329190194904
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;MM00590;CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12;ULSDMUVEXKOYBU-UHFFFAOYSA-N;287.36;1.92;60857;CHEMBL1185;DOPC;CCM18;25;0;;;-0.98;in-house calculations;COSMOperm;0.10471285480508996
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;MM00591;Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1;ZAFYATHCZYHLPB-UHFFFAOYSA-N;307.4;3.25;5732;CHEMBL911;DOPC;CCM18;25;0;;;-1.03;in-house calculations;COSMOperm;0.0933254300796991
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;MM00713;Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1;ZXVNMYWKKDOREA-UHFFFAOYSA-N;291.73;2.85;5733;CHEMBL19490;DOPC;CCM18;25;0;;3.1335;-0.39;in-house calculations;COSMOperm;0.40738027780411273
1,4-Butanediol;MM00314;OCCCCO;WERYXYBDKMZEQL-UHFFFAOYSA-N;90.12;-0.25;8064;CHEMBL171623;DOPC;CCM18;25;0;;-1.08;-3.79;in-house calculations;COSMOperm;0.00016218100973589298
1,6-Hexanediol;MM00009;C[C@@H](O)CC[C@@H](C)O;OHMBHFSEKCCCBW-PHDIDXHHSA-N;118.18;0.53;43078;CHEMBL458616;DOPC;CCM18;25;0;;0.08;-2.46;in-house calculations;COSMOperm;0.0034673685045253167
1-Naphthoic Acid;MM00592;O=C(O)c1cccc2ccccc12;LNETULKMXZVUST-UHFFFAOYSA-N;172.18;2.54;6847;;DOPC;CCM18;25;0;;2.22;-0.19;in-house calculations;COSMOperm;0.6456542290346555
2,4-Dihydroxybenzoic Acid;MM00595;O=C(O)c1ccc(O)cc1O;UIAFKZKHHVMJGS-UHFFFAOYSA-N;154.12;0.8;1491;CHEMBL328910;DOPC;CCM18;25;0;;0.82;-2.57;in-house calculations;COSMOperm;0.0026915348039269166
2-Deoxyadenosine;MM00320;Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1;OLXZPDWKRNYJJZ-RRKCRQDMSA-N;251.25;-0.95;13730;;DOPC;CCM18;25;0;;-5.47;-6.26;in-house calculations;COSMOperm;0.0000005495408738576248
2-Hydroxybutyric Acid;MM00597;CC[C@H](O)C(=O)O;AFENDNXGAFYKQO-VKHMYHEASA-N;104.11;-0.16;11266;;DOPC;CCM18;25;0;;-0.07;-3.29;in-house calculations;COSMOperm;0.0005128613839913648
2-Hydroxycaproic Acid;MM00598;CCCC[C@H](O)C(=O)O;NYHNVHGFPZAZGA-YFKPBYRVSA-N;132.16;0.62;99824;;DOPC;CCM18;25;0;;0.72;-2.15;in-house calculations;COSMOperm;0.00707945784384138
2-Hydroxyvaleric Acid;MM00600;CCC[C@H](O)C(=O)O;JRHWHSJDIILJAT-BYPYZUCNSA-N;118.13;0.23;98009;;DOPC;CCM18;25;0;;0.47;-2.39;in-house calculations;COSMOperm;0.004073802778041126
2-Naphthoic Acid;MM00601;O=C(O)c1ccc2ccccc2c1;UOBYKYZJUGYBDK-UHFFFAOYSA-N;172.18;2.54;7123;114648;DOPC;CCM18;25;0;;2.62;0.16;in-house calculations;COSMOperm;1.4454397707459274
4-carboxymethylphenyl Acetyl_NHMe;MM01305;CNC(=O)Cc1ccc(C(=O)O)cc1;YPRZYKHZGFQSPK-UHFFFAOYSA-N;193.2;0.67;;;DOPC;CCM18;25;0;;0.44;-2.96;in-house calculations;COSMOperm;0.0010964781961431851
4-carboxymethylphenyl Acetyl-Gly-NMe2;MM01304;CN(C)C(=O)CNC(=O)Cc1ccc(C(=O)O)cc1;GDAMBRWKLGWCQC-UHFFFAOYSA-N;264.28;0.13;;;DOPC;CCM18;25;0;;0.45;-3.09;in-house calculations;COSMOperm;0.0008128305161640995
4-carboxymethylphenyl Acetyl-NMe2;MM01306;CN(C)C(=O)Cc1ccc(C(=O)O)cc1;LJTQUFHONBMKSS-UHFFFAOYSA-N;207.23;1.02;;;DOPC;CCM18;25;0;;0.96;-2.78;in-house calculations;COSMOperm;0.0016595869074375613
4-Hydroxybenzoic Acid;MM00609;O=C(O)c1ccc(O)cc1;FJKROLUGYXJWQN-UHFFFAOYSA-N;138.12;1.09;135;CHEMBL441343;DOPC;CCM18;25;0;;0.72;-2.91;in-house calculations;COSMOperm;0.0012302687708123812
4-Methylbenzoic Acid;MM00610;Cc1ccc(C(=O)O)cc1;LPNBBFKOUUSUDB-UHFFFAOYSA-N;136.15;1.69;7470;;DOPC;CCM18;25;0;;1.71;-0.45;in-house calculations;COSMOperm;0.35481338923357547
4-Methylphenylacetic Acid;MM00611;Cc1ccc(CC(=O)O)cc1;GXXXUZIRGXYDFP-UHFFFAOYSA-N;150.18;1.62;248474;;DOPC;CCM18;25;0;;1.61;-0.6;in-house calculations;COSMOperm;0.251188643150958
9-Anthroic Acid;MM00612;O=C(O)c1c2ccccc2cc2ccccc12;XGWFJBFNAQHLEF-UHFFFAOYSA-N;222.24;3.69;2201;;DOPC;CCM18;25;0;;3.49;0.34;in-house calculations;COSMOperm;2.1877616239495525
Acetamide;MM00321;CC(N)=O;DLFVBJFMPXGRIB-UHFFFAOYSA-N;59.07;-0.51;178;CHEMBL16081;DOPC;CCM18;25;0;;-0.84;-4.35;in-house calculations;COSMOperm;0.00004466835921509635
Acetic Acid;MM00613;CC(=O)O;QTBSBXVTEAMEQO-UHFFFAOYSA-N;60.05;0.09;176;CHEMBL539;DOPC;CCM18;25;0;;-0.19;-2.35;in-house calculations;COSMOperm;0.0044668359215096305
Adenine;MM00324;Nc1ncnc2nc[nH]c12;GFFGJBXGBJISGV-UHFFFAOYSA-N;135.13;-0.06;190;CHEMBL226345;DOPC;CCM18;25;0;;-0.5;-6.01;in-house calculations;COSMOperm;0.000000977237220955811
Alpha-Carbamoyl-methylhippuric Acid;MM00615;Cc1ccc(C(=O)NC(C(N)=O)C(=O)O)cc1;XJHVEOWGYHOARJ-UHFFFAOYSA-N;236.23;-0.34;54472514;;DOPC;CCM18;25;0;;-0.02;-7.51;in-house calculations;COSMOperm;0.00000003090295432513592
Alpha-Carbamoyl-p-Toluic Acid;MM01303;NC(=O)Cc1ccc(C(=O)O)cc1;YMKXCDDRWMQOBA-UHFFFAOYSA-N;179.18;0.41;23273690;;DOPC;CCM18;25;0;;0.16;-4.34;in-house calculations;COSMOperm;0.000045708818961487516
Alpha-Carboxy-p-methylhippuric Acid;MM00617;Cc1ccc(C(=O)NC(C(=O)O)C(=O)O)cc1;UMFHYXBPSFCHSI-UHFFFAOYSA-N;237.21;0.26;17851005;;DOPC;CCM18;25;0;;0.34;-6.57;in-house calculations;COSMOperm;0.0000002691534803926914
Alpha-Carboxy-p-Toluic Acid;MM00618;O=C(O)Cc1ccc(C(=O)O)cc1;DMEDOWYXHVUPMO-UHFFFAOYSA-N;180.16;1.01;220005;;DOPC;CCM18;25;0;;0.61;-4.42;in-house calculations;COSMOperm;0.000038018939632056124
Alpha-Cyano-p-methylhippuric Acid;MM00621;Cc1ccc(C(=O)NC(C#N)C(=O)O)cc1;ALQYGLQIKVIMRP-UHFFFAOYSA-N;218.21;0.7;129821670;;DOPC;CCM18;25;0;;0.29;-5.13;in-house calculations;COSMOperm;0.000007413102413009177
Alpha-Cyano-p-Toluic Acid;MM00622;N#CCc1ccc(C(=O)O)cc1;RSGBXCFAYHOKQZ-UHFFFAOYSA-N;161.16;1.45;270871;;DOPC;CCM18;25;0;;0.84;-1.65;in-house calculations;COSMOperm;0.0223872113856834
Alpha-Hydroxy-p-Toluic Acid;MM00624;O=C(O)c1ccc(CO)cc1;WWYFPDXEIFBNKE-UHFFFAOYSA-N;152.15;0.88;76360;;DOPC;CCM18;25;0;;0.2;-3.22;in-house calculations;COSMOperm;0.0006025595860743575
Alpha-Chloro-p-methylhippuric Acid;MM00619;Cc1ccc(C(=O)NC(Cl)C(=O)O)cc1;JYSJDCPCSAHBNY-UHFFFAOYSA-N;227.65;1.37;129821671;;DOPC;CCM18;25;0;;1.26;-3.15;in-house calculations;COSMOperm;0.000707945784384138
Alpha-Chloro-p-Toluic Acid;MM00620;O=C(O)c1ccc(CCl)cc1;OITNBJHJJGMFBN-UHFFFAOYSA-N;170.6;2.12;74234;;DOPC;CCM18;25;0;;1.69;-0.55;in-house calculations;COSMOperm;0.28183829312644537
Ammonia;MM00445;N;QGZKDVFQNNGYKY-UHFFFAOYSA-N;17.03;0.16;222;;DOPC;CCM18;25;0;;-2.15;-2.78;in-house calculations;COSMOperm;0.0016595869074375613
Benzoic Acid;MM00630;O=C(O)c1ccccc1;WPYMKLBDIGXBTP-UHFFFAOYSA-N;122.12;1.38;243;CHEMBL541;DOPC;CCM18;25;0;;1.3;-0.77;in-house calculations;COSMOperm;0.16982436524617442
Bromoacetic Acid;MM00633;O=C(O)CBr;KDPAWGWELVVRCH-UHFFFAOYSA-N;138.95;0.47;6227;CHEMBL60851;DOPC;CCM18;25;0;;0.27;-2.38;in-house calculations;COSMOperm;0.004168693834703355
Butyric Acid;MM00634;CCCC(=O)O;FERIUCNNQQJTOY-UHFFFAOYSA-N;88.11;0.87;264;CHEMBL14227;DOPC;CCM18;25;0;;0.59;-1.41;in-house calculations;COSMOperm;0.03890451449942807
Citric Acid;MM00642;O=C(O)CC(O)(CC(=O)O)C(=O)O;KRKNYBCHXYNGOX-UHFFFAOYSA-N;192.12;-1.25;311;CHEMBL1261;DOPC;CCM18;25;0;;0.35;-4.38;in-house calculations;COSMOperm;0.00004168693834703355
Codeine;MM00470;COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314;OROGSEYTTFOCAN-DNJOTXNNSA-N;299.37;1.5;5284371;CHEMBL485;DOPC;CCM18;25;0;;2.08;-1.24;in-house calculations;COSMOperm;0.057543993733715694
Capric Acid;MM00635;CCCCCCCCCC(=O)O;GHVNFZFCNZKVNT-UHFFFAOYSA-N;172.27;3.21;2969;CHEMBL107498;DOPC;CCM18;25;0;;4.9;1.05;in-house calculations;COSMOperm;11.220184543019636
D-Fructose;MM00351;OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O;LKDRXBCSQODPBY-VRPWFDPXSA-N;180.16;-3.22;2723872;;DOPC;CCM18;25;0;;-5.48;-6.74;in-house calculations;COSMOperm;0.00000018197008586099824
D-Glucose;MM00352;OCC1OC(O)C(O)C(O)C1O;WQZGKKKJIJFFOK-GASJEMHNSA-N;180.16;-3.22;5793;CHEMBL1222250;DOPC;CCM18;25;0;;-4.58;-9.43;in-house calculations;COSMOperm;0.0000000003715352290971728
Dipicolinic Acid;MM00643;O=C(O)c1cccc(C(=O)O)n1;WJJMNDUMQPNECX-UHFFFAOYSA-N;167.12;0.48;10367;;DOPC;CCM18;25;0;;0.47;-2.03;in-house calculations;COSMOperm;0.009332543007969915
Meso-erythritol;MM00068;OC[C@H](O)[C@H](O)CO;UNXHWFMMPAWVPI-ZXZARUISSA-N;122.12;-2.31;222285;CHEMBL349605;DOPC;CCM18;25;0;;-5.4;-5;in-house calculations;COSMOperm;0.00001
Ethanolamine;MM00490;NCCO;HZAXFHJVJLSVMW-UHFFFAOYSA-N;61.08;-1.06;700;CHEMBL104943;DOPC;CCM18;25;0;;-5.28;-4.42;in-house calculations;COSMOperm;0.000038018939632056124
Ethanamine;MM00491;CCN;QUSNBJAOOMFDIB-UHFFFAOYSA-N;45.09;-0.04;6341;;DOPC;CCM18;25;0;;-0.01;-1.85;in-house calculations;COSMOperm;0.01412537544622754
Ethylene glycol;MM00360;OCCO;LYCAIKOWRPUZTN-UHFFFAOYSA-N;62.07;-1.03;174;;DOPC;CCM18;25;0;;-5.27;-4.36;in-house calculations;COSMOperm;0.000043651583224016566
Formamide;MM00365;NC=O;ZHNUHDYFZUAESO-UHFFFAOYSA-N;45.04;-0.9;713;;DOPC;CCM18;25;0;;-1;-4.39;in-house calculations;COSMOperm;0.0000407380277804113
Formic Acid;MM00649;O=CO;BDAGIHXWWSANSR-UHFFFAOYSA-N;46.03;-0.3;284;CHEMBL116736;DOPC;CCM18;25;0;;-0.25;-2.56;in-house calculations;COSMOperm;0.002754228703338166
Glycerol;MM00067;OCC(O)CO;PEDCQBHIVMGVHV-UHFFFAOYSA-N;92.09;-1.67;753;CHEMBL692;DOPC;CCM18;25;0;;-3.7;-5.15;in-house calculations;COSMOperm;0.000007079457843841373
Caproic Acid;MM00636;CCCCCC(=O)O;FUZZWVXGSFPDMH-UHFFFAOYSA-N;116.16;1.65;8892;;DOPC;CCM18;25;0;;1.65;-0.51;in-house calculations;COSMOperm;0.30902954325135906
Histamine;MM00500;NCCc1cnc[nH]1;NTYJJOPFIAHURM-UHFFFAOYSA-N;111.15;-0.09;774;CHEMBL90;DOPC;CCM18;25;0;;-0.34;-4.59;in-house calculations;COSMOperm;0.000025703957827688645
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;DOPC;CCM18;25;0;;0.78;-2.51;in-house calculations;COSMOperm;0.003090295432513592
Hydrofluoric Acid;MM00655;F;KRHYYFGTRYWZRS-UHFFFAOYSA-N;20.01;0.15;14917;CHEMBL1232767;DOPC;CCM18;25;0;;0.34;-2.96;in-house calculations;COSMOperm;0.0010964781961431851
Hydrochloric Acid;MM00654;Cl;VEXZGXHMUGYJMC-UHFFFAOYSA-N;36.46;0.42;313;;DOPC;CCM18;25;0;;0.53;-1.22;in-house calculations;COSMOperm;0.06025595860743578
Chloroacetic Acid;MM00032;O=C(O)CCl;FOCAUTSVDIKZOP-UHFFFAOYSA-N;94.5;0.31;300;;DOPC;CCM18;25;0;;0.2;-2.47;in-house calculations;COSMOperm;0.003388441561392024
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;DOPC;CCM18;25;0;;6.22;-0.99;in-house calculations;COSMOperm;0.10232929922807542
Isobutyramide;MM00378;CC(C)C(N)=O;WFKAJVHLWXSISD-UHFFFAOYSA-N;87.12;0.13;68424;;DOPC;CCM18;25;0;;0.06;-2.77;in-house calculations;COSMOperm;0.0016982436524617442
Isobutyric Acid;MM00658;CC(C)C(=O)O;KQNPFQTWMSNSAP-UHFFFAOYSA-N;88.11;0.73;6590;CHEMBL108778;DOPC;CCM18;25;0;;0.62;-1.4;in-house calculations;COSMOperm;0.039810717055349734
Isovaleric Acid;MM00659;CC(C)CC(=O)O;GWYFCOCPABKNJV-UHFFFAOYSA-N;102.13;1.12;10430;CHEMBL568737;DOPC;CCM18;25;0;;1.1;-0.95;in-house calculations;COSMOperm;0.11220184543019636
L-Lactic Acid;MM00664;CC(O)C(=O)O;JVTAAEKCZFNVCJ-UHFFFAOYSA-N;90.08;-0.55;107689;;DOPC;CCM18;25;0;;-0.28;-3.05;in-house calculations;COSMOperm;0.0008912509381337459
Loperamide;MM00509;CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1;RDOIQAHITMMDAJ-UHFFFAOYSA-N;477.05;5.09;3955;CHEMBL841;DOPC;CCM18;25;0;;6.29;-1.16;in-house calculations;COSMOperm;0.06918309709189366
Malic Acid;MM00666;O=C(O)CC(O)C(=O)O;BJEPYKJPYRNKOW-UHFFFAOYSA-N;134.09;-1.09;525;CHEMBL1455497;DOPC;CCM18;25;0;;-0.18;-4.62;in-house calculations;COSMOperm;0.0000239883291901949
Methylamine;MM00515;CN;BAVYZALUXZFZLV-UHFFFAOYSA-N;31.06;-0.43;6329;CHEMBL43280;DOPC;CCM18;25;0;;-0.58;-2.24;in-house calculations;COSMOperm;0.005754399373371567
Nitric Acid;MM00675;O=[N+]([O-])O;GRYLNZFGIOXLOG-UHFFFAOYSA-N;63.01;-0.35;944;;DOPC;CCM18;25;0;;0.62;-1.46;in-house calculations;COSMOperm;0.034673685045253165
Octanoic Acid;MM00676;CCCCCCCC(=O)O;WWZKQHOCKIZLMA-UHFFFAOYSA-N;144.21;2.43;379;CHEMBL324846;DOPC;CCM18;25;0;;3.1;0.44;in-house calculations;COSMOperm;2.7542287033381663
Pentanamide;MM00403;CCCCC(N)=O;IPWFJLQDVFKJDU-UHFFFAOYSA-N;101.15;0.66;12298;;DOPC;CCM18;25;0;;0.51;-2.29;in-house calculations;COSMOperm;0.005128613839913648
Phenylacetic Acid;MM00679;O=C(O)Cc1ccccc1;WLJVXDMOQOGPHL-UHFFFAOYSA-N;136.15;1.31;999;CHEMBL1044;DOPC;CCM18;25;0;;0.99;-1.69;in-house calculations;COSMOperm;0.020417379446695295
Phloretin;MM00681;O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O;VGEREEWJJVICBM-UHFFFAOYSA-N;274.27;2.32;4788;CHEMBL45068;DOPC;CCM18;25;0;;1.68;-2.82;in-house calculations;COSMOperm;0.0015135612484362087
Pivalic Acid;MM00683;CC(C)(C)C(=O)O;IUGYQRQAERSCNH-UHFFFAOYSA-N;102.13;1.12;6417;;DOPC;CCM18;25;0;;1.13;-0.95;in-house calculations;COSMOperm;0.11220184543019636
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;DOPC;CCM18;25;0;;1;-2.65;in-house calculations;COSMOperm;0.00223872113856834
1-Propanol;MM00061;CCCO;BDERNNFJNOPAEC-UHFFFAOYSA-N;60.1;0.39;1031;CHEMBL14687;DOPC;CCM18;25;0;;0.23;-1.64;in-house calculations;COSMOperm;0.022908676527677734
Propanamide;MM00413;CCC(N)=O;QLNJFJADRCOGBJ-UHFFFAOYSA-N;73.1;-0.12;6578;CHEMBL1235716;DOPC;CCM18;25;0;;-0.4;-3.53;in-house calculations;COSMOperm;0.0002951209226666387
Propionic Acid;MM00685;CCC(=O)O;XBDQKXXYIPTUBI-UHFFFAOYSA-N;74.08;0.48;1032;CHEMBL14021;DOPC;CCM18;25;0;;0.09;-1.95;in-house calculations;COSMOperm;0.011220184543019636
Propylene Glycol;MM00414;CC(O)CO;DNIAPMSPPWPWGF-UHFFFAOYSA-N;76.1;-0.64;1030;CHEMBL286398;DOPC;CCM18;25;0;;-2.08;-4;in-house calculations;COSMOperm;0.0001
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;DOPC;CCM18;25;0;;1.31;-0.72;in-house calculations;COSMOperm;0.19054607179632474
Sebacic Acid;MM00689;O=C(O)CCCCCCCCC(=O)O;CXMXRPHRNRROMY-UHFFFAOYSA-N;202.25;2.28;5192;CHEMBL1232164;DOPC;CCM18;25;0;;1.78;-0.93;in-house calculations;COSMOperm;0.11748975549395294
Sucrose;MM00421;OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O;CZMRCDWAGMRECN-UGDNZRGBSA-N;342.3;-5.4;5988;CHEMBL253582;DOPC;CCM18;25;0;;-5.48;-13.16;in-house calculations;COSMOperm;0.00000000000006918309709189363
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;DOPC;CCM18;25;0;;-0.71;-3.96;in-house calculations;COSMOperm;0.00010964781961431851
Thiocyanic Acid;MM00692;N#CS;ZMZDMBWJUHKJPS-UHFFFAOYSA-N;59.09;0.4;781;;DOPC;CCM18;25;0;;0.17;-1.61;in-house calculations;COSMOperm;0.024547089156850298
Tiglic Acid;MM00694;C/C=C(\C)C(=O)O;UIERETOOQGIECD-ONEGZZNKSA-N;100.12;1.04;125468;;DOPC;CCM18;25;0;;0.88;-1.21;in-house calculations;COSMOperm;0.06165950018614822
Tol-Ala;MM00695;Cc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1;LUQFCOKRPYVJGV-QMMMGPOBSA-N;207.23;1.2;702949;;DOPC;CCM18;25;0;;1.64;-0.91;in-house calculations;COSMOperm;0.12302687708123815
Tol-Ala-Ala;MM00696;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)O)cc1;FBAZKLTYPHRTPD-RGURZIINSA-N;278.31;0.7;;;DOPC;CCM18;25;0;;1.71;-2.83;in-house calculations;COSMOperm;0.0014791083881682072
Tol-Ala-Ala-Ala;MM00697;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1;AWXUDMFMJWEFLI-CXQJBGSLSA-N;349.39;0.21;;;DOPC;CCM18;25;0;;1.3;-5.85;in-house calculations;COSMOperm;0.0000014125375446227554
Tol-Gly;MM00698;Cc1ccc(C(=O)NCC(=O)O)cc1;NRSCPTLHWVWLLH-UHFFFAOYSA-N;193.2;0.81;97479;;DOPC;CCM18;25;0;;1.1;-3.79;in-house calculations;COSMOperm;0.00016218100973589298
Tol-Gly-Gly;MM00699;Cc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1;GFMIXHRADKOCKD-UHFFFAOYSA-N;250.25;-0.07;1612474;;DOPC;CCM18;25;0;;0.82;-6.28;in-house calculations;COSMOperm;0.0000005248074602497723
Tol-Gly-Gly-Gly;MM00700;Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1;OQIOHQJDADAQRO-UHFFFAOYSA-N;307.31;-0.96;;;DOPC;CCM18;25;0;;1.04;-8.69;in-house calculations;COSMOperm;0.0000000020417379446695317
Tol-Gly-Gly-Sar;MM00701;Cc1ccc(C(=O)NCC(=O)NCC(=O)N(C)CC(=O)O)cc1;GPOXNQMQXBXEJG-UHFFFAOYSA-N;321.33;-0.62;;;DOPC;CCM18;25;0;;0.36;-8.84;in-house calculations;COSMOperm;0.000000001445439770745928
Tol-Gly-Sar;MM00702;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)O)cc1;LKGQGAPFEYAOCE-UHFFFAOYSA-N;264.28;0.27;43356167;;DOPC;CCM18;25;0;;1.3;-3.2;in-house calculations;COSMOperm;0.000630957344480193
Tol-Gly-Sar-Gly;MM00703;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)NCC(=O)O)cc1;VDLFQRLCHVTMPD-UHFFFAOYSA-N;321.33;-0.62;;;DOPC;CCM18;25;0;;0.37;-8.07;in-house calculations;COSMOperm;0.000000008511380382023759
Tol-Sar;MM00704;Cc1ccc(C(=O)N(C)CC(=O)O)cc1;WKEPQHRTXMIHLM-UHFFFAOYSA-N;207.23;1.15;16777360;;DOPC;CCM18;25;0;;1.28;-3.25;in-house calculations;COSMOperm;0.0005623413251903491
Tol-Sar-Gly;MM00705;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)O)cc1;JDZZMSKJRWYDMH-UHFFFAOYSA-N;264.28;0.27;;;DOPC;CCM18;25;0;;1.31;-3.95;in-house calculations;COSMOperm;0.0001122018454301963
Tol-Sar-Gly-Gly;MM00706;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)NCC(=O)O)cc1;GQINUZIFINBVAM-UHFFFAOYSA-N;321.33;-0.62;;;DOPC;CCM18;25;0;;0.75;-6.92;in-house calculations;COSMOperm;0.00000012022644346174132
Tol-Sar-Sar-Gly;MM00707;Cc1ccc(C(=O)N(C)CC(=O)N(C)CC(=O)NCC(=O)O)cc1;GQJNIDFZAHXWIX-UHFFFAOYSA-N;335.36;-0.27;;;DOPC;CCM18;25;0;;0.59;-7.28;in-house calculations;COSMOperm;0.00000005248074602497723
L-Tryptophan;MM00759;N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O;QIVBCDIJIAJPQS-VIFPVBQESA-N;204.23;1.12;6305;CHEMBL54976;DOPC;CCM18;25;0;;1.28;-1.15;in-house calculations;COSMOperm;0.0707945784384138
Urea;MM00065;NC(N)=O;XSQUKJJJFZCRTK-UHFFFAOYSA-N;60.06;-0.98;1176;CHEMBL985;DOPC;CCM18;25;0;;-0.47;-5.39;in-house calculations;COSMOperm;0.000004073802778041131
Valeric Acid;MM00710;CCCCC(=O)O;NQPDZGIKBAWPEJ-UHFFFAOYSA-N;102.13;1.26;7991;CHEMBL268736;DOPC;CCM18;25;0;;1.13;-0.92;in-house calculations;COSMOperm;0.12022644346174129
Vanillic Acid;MM00712;COc1cc(C(=O)O)ccc1O;WKOLLVMJNQIZCI-UHFFFAOYSA-N;168.15;1.1;8468;CHEMBL120568;DOPC;CCM18;25;0;;0.87;-1.55;in-house calculations;COSMOperm;0.028183829312644536
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;DOPC;CCM18;25;0;;-1.95;-4.61;in-house calculations;COSMOperm;0.000024547089156850286
12-Hydroxydodecanoic Acid;MM00593;O=C(O)CCCCCCCCCCCO;ZDHCZVWCTKTBRY-UHFFFAOYSA-N;216.32;2.96;79034;CHEMBL55068;DOPC;CCM18;25;0;;;-0.58;in-house calculations;COSMOperm;0.2630267991895382
2-Hydroxynicotinic Acid;MM00599;O=C(O)c1ccc[nH]c1=O;UEYQJQVBUVAELZ-UHFFFAOYSA-N;139.11;0.07;69114;;DOPC;CCM18;25;0;;;-7.27;in-house calculations;COSMOperm;0.000000053703179637025324
3,4-Dihydroxyphenylacetic Acid;MM00602;O=C(O)Cc1ccc(O)c(O)c1;CFFZDZCDUFSOFZ-UHFFFAOYSA-N;168.15;0.72;547;CHEMBL1284;DOPC;CCM18;25;0;;;-3.82;in-house calculations;COSMOperm;0.00015135612484362088
3,5-Dichlorobenzoic Acid;MM00603;O=C(O)c1cc(Cl)cc(Cl)c1;CXKCZFDUOYMOOP-UHFFFAOYSA-N;191.01;2.69;5811;;DOPC;CCM18;25;0;;;0.2;in-house calculations;COSMOperm;1.5848931924611136
3-Hydroxyphenylacetic Acid;MM00604;O=C(O)Cc1cccc(O)c1;FVMDYYGIDFPZAX-UHFFFAOYSA-N;152.15;1.02;12122;190035;DOPC;CCM18;25;0;;;-4.03;in-house calculations;COSMOperm;0.00009332543007969905
3-Phenylpropionic Acid;MM00605;O=C(O)CCc1ccccc1;XMIIGOLPHOKFCH-UHFFFAOYSA-N;150.18;1.7;107;CHEMBL851;DOPC;CCM18;25;0;;;-0.47;in-house calculations;COSMOperm;0.33884415613920255
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;DOPC;CCM18;25;0;;;-1.21;in-house calculations;COSMOperm;0.06165950018614822
2-Aminobenzoic Acid;MM00596;Nc1ccccc1C(=O)O;RWZYAGGXGHYGMB-UHFFFAOYSA-N;137.14;0.97;227;CHEMBL14173;DOPC;CCM18;25;0;;;-1.33;in-house calculations;COSMOperm;0.046773514128719815
Ascorbic Acid;MM00628;O=C1O[C@H]([C@@H](O)CO)C(O)=C1O;CIWBSHSKHKDKBQ-JLAZNSOCSA-N;176.12;-1.41;54670067;CHEMBL196;DOPC;CCM18;25;0;;;-7.44;in-house calculations;COSMOperm;0.0000000363078054770101
L-Aspartic Acid;MM00745;N[C@@H](CC(=O)O)C(=O)O;CKLJMWTZIZZHCS-REOHCLBHSA-N;133.1;-1.13;5960;CHEMBL274323;DOPC;CCM18;25;0;;;-5.47;in-house calculations;COSMOperm;0.0000033884415613920275
Flufenamic Acid;MM00645;O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1;LPEPZBJOKDYZAD-UHFFFAOYSA-N;281.23;4.15;3371;CHEMBL23588;DOPC;CCM18;25;0;;;0.37;in-house calculations;COSMOperm;2.344228815319922
L-Glutamic Acid;MM00747;NC(CCC(=O)O)C(=O)O;WHUUTDBJXJRKMK-UHFFFAOYSA-N;147.13;-0.74;33032;CHEMBL575060;DOPC;CCM18;25;0;;;-4.57;in-house calculations;COSMOperm;0.00002691534803926914
Iodoacetic Acid;MM00657;O=C(O)CI;JDNTWHVOXJZDSN-UHFFFAOYSA-N;185.95;0.51;5240;;DOPC;CCM18;25;0;;;-2.42;in-house calculations;COSMOperm;0.0038018939632056127
Lactic Acid;MM01543;CC(O)C(=O)O;JVTAAEKCZFNVCJ-UHFFFAOYSA-N;90.08;-0.55;612;;DOPC;CCM18;25;0;;;-3.05;in-house calculations;COSMOperm;0.0008912509381337459
Rosmarinic Acid;MM00687;O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O;DOUMFZQKYFQNTF-WUTVXBCWSA-N;360.32;1.76;5281792;;DOPC;CCM18;25;0;;;-3.42;in-house calculations;COSMOperm;0.00038018939632056124
11-Dehydrocorticosterone;MM00315;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO;FUFLCEKSBBHCMO-KJQYFISQSA-N;344.45;2.87;5311364;;DOPC;CCM18;25;0;;;-2.33;in-house calculations;COSMOperm;0.004677351412871981
Cortexolone;MM00036;C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO;WHBHBVVOGNECLV-OBQKJFGGSA-N;346.47;2.81;440707;;DOPC;CCM18;25;0;;;-2.12;in-house calculations;COSMOperm;0.007585775750291836
4-Phenylbutylamine;MM00096;NCCCCc1ccccc1;AGNFWIZBEATIAK-UHFFFAOYSA-N;149.24;1.97;83242;CHEMBL79512;DOPC;CCM18;25;0;;;-0.59;in-house calculations;COSMOperm;0.2570395782768864
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;DOPC;CCM18;25;0;;;-1.24;in-house calculations;COSMOperm;0.057543993733715694
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;DOPC;CCM18;25;0;;;-3.6;in-house calculations;COSMOperm;0.00025118864315095795
Acrivastine;MM00715;Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1;PWACSDKDOHSSQD-IUTFFREVSA-N;348.45;4.02;5284514;CHEMBL1224;DOPC;CCM18;25;0;;;-0.01;in-house calculations;COSMOperm;0.9772372209558107
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;MM476464;Nc1nc2c(ncn2COCCO)c(=O)[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;135398513;;DOPC;CCM18;25;0;;;-10.75;in-house calculations;COSMOperm;0.000000000017782794100389227
Adenosine;MM00325;Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O;OIRDTQYFTABQOQ-KQYNXXCUSA-N;267.25;-1.98;60961;CHEMBL477;DOPC;CCM18;25;0;;;-7.46;in-house calculations;COSMOperm;0.000000034673685045253164
L-Alanine;MM00743;C[C@H](N)C(=O)O;QNAYBMKLOCPYGJ-REOHCLBHSA-N;89.09;-0.58;5950;CHEMBL279597;DOPC;CCM18;25;0;;;-2.57;in-house calculations;COSMOperm;0.0026915348039269166
Methyl 5-(propylsulfinyl)-1h-benzimidazol-2-ylcarbamate;MM00326;CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1;HXHWSAZORRCQMX-UHFFFAOYSA-N;265.34;3.24;2082;CHEMBL1483;DOPC;CCM18;25;0;;;-0.43;in-house calculations;COSMOperm;0.37153522909717257
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;MM00438;CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1;NDAUXUAQIAJITI-GFCCVEGCSA-N;239.32;1.31;2083;CHEMBL714;DOPC;CCM18;25;0;;;-1.18;in-house calculations;COSMOperm;0.06606934480075961
Aldosterone;MM00327;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12;PQSUYGKTWSAVDQ-ZVIOFETBSA-N;360.45;1.85;5839;CHEMBL273453;DOPC;CCM18;25;0;;;-2.56;in-house calculations;COSMOperm;0.002754228703338166
Alfentanil;MM00439;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1;IDBPHNDTYPBSNI-UHFFFAOYSA-N;416.53;1.38;51263;CHEMBL634;DOPC;CCM18;25;0;;;-2.26;in-house calculations;COSMOperm;0.005495408738576248
Alfuzosin;MM00328;COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC;WNMJYKCGWZFFKR-UHFFFAOYSA-N;389.46;1.35;2092;CHEMBL709;DOPC;CCM18;25;0;;;-1.76;in-house calculations;COSMOperm;0.017378008287493755
Alprazolam;MM00329;Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2;IYQBGWNRKQNSIE-LQAWEQHXSA-N;314.82;2.62;2118;CHEMBL661;DOPC;CCM18;25;0;;;-0.85;in-house calculations;COSMOperm;0.14125375446227545
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;DOPC;CCM18;25;0;;;-0.89;in-house calculations;COSMOperm;0.1288249551693134
Adamantan-1-amine;MM00441;N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2;DKNWSYNQZKUICI-CHIWXEEVSA-N;151.25;1.91;2130;CHEMBL660;DOPC;CCM18;25;0;;;-0.14;in-house calculations;COSMOperm;0.72443596007499
Amiloride;MM00267;N=C(N)NC(=O)c1nc(Cl)c(N)nc1N;XSDQTOBWRPYKKA-UHFFFAOYSA-N;229.63;-1.08;16231;CHEMBL945;DOPC;CCM18;25;0;;;-7.01;in-house calculations;COSMOperm;0.00000009772372209558111
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;MM00330;CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O;ROBVIMPUHSLWNV-ZDUSSCGKSA-N;232.28;1.35;2145;CHEMBL488;DOPC;CCM18;25;0;;;-2.08;in-house calculations;COSMOperm;0.008317637711026709
Aminoguanidine;MM00442;NN=C(N)N;HAMNKKUPIHEESI-UHFFFAOYSA-N;74.09;-1.87;2146;CHEMBL225304;DOPC;CCM18;25;0;;;-7.12;in-house calculations;COSMOperm;0.00000007585775750291836
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;MM00331;Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C;RMMXTBMQSGEXHJ-UHFFFAOYSA-N;231.3;1.55;6009;CHEMBL288470;DOPC;CCM18;25;0;;;-0.82;in-house calculations;COSMOperm;0.15135612484362082
Amitriptyline;MM00444;CN(C)CCC=C1c2ccccc2CCc2ccccc21;KRMDCWKBEZIMAB-UHFFFAOYSA-N;277.41;4.17;2160;CHEMBL629;DOPC;CCM18;25;0;;;-0.88;in-house calculations;COSMOperm;0.1318256738556407
Amlodipine;MM00098;CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl;HTIQEAQVCYTUBX-QGZVFWFLSA-N;408.88;2.27;2162;CHEMBL1491;DOPC;CCM18;25;0;;3.21;-1.98;in-house calculations;COSMOperm;0.010471285480508996
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;MM00446;CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O;OVCDSSHSILBFBN-UHFFFAOYSA-N;355.87;5.18;2165;CHEMBL682;DOPC;CCM18;25;0;;;-0.35;in-house calculations;COSMOperm;0.44668359215096315
8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine;MM00447;Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2;QWGDMFLQWFTERH-UHFFFAOYSA-N;313.79;3.43;2170;CHEMBL1113;DOPC;CCM18;25;0;;;-0.94;in-house calculations;COSMOperm;0.1148153621496883
Amoxicillin;MM00716;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O;LSQZJLSUYDQPKJ-NJBDSQKTSA-N;365.41;0.02;33613;CHEMBL1082;DOPC;CCM18;25;0;;;-6.1;in-house calculations;COSMOperm;0.0000007943282347242822
Ampicillin;MM00627;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O;AVKUERGKIZMTKX-NJBDSQKTSA-N;349.41;0.32;6249;CHEMBL174;DOPC;CCM18;25;0;;;-2.7;in-house calculations;COSMOperm;0.001995262314968879
Amprenavir;MM00332;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1;YMARZQAQMVYCKC-OEMFJLHTSA-N;505.64;2.4;65016;CHEMBL116;DOPC;CCM18;25;0;;;-1.3;in-house calculations;COSMOperm;0.05011872336272722
Aniline;MM00039;Nc1ccccc1;PAYRUJLWNCNPSJ-UHFFFAOYSA-N;93.13;1.27;6115;CHEMBL538;DOPC;CCM18;25;0;;;-1.13;in-house calculations;COSMOperm;0.07413102413009177
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;DOPC;CCM18;25;0;;;-1.16;in-house calculations;COSMOperm;0.06918309709189366
(3R,4S,5S)-oxane-2,3,4,5-tetrol;MM00334;OC1OC[C@H](O)[C@H](O)[C@H]1O;SRBFZHDQGSBBOR-HWQSCIPKSA-N;150.13;-2.58;439195;;DOPC;CCM18;25;0;;;-7.17;in-house calculations;COSMOperm;0.00000006760829753919818
L-Arginine;MM00744;NC(N)=NCCC[C@H](N)C(=O)O;ODKSFYDXXFIFQN-BYPYZUCNSA-N;174.2;-1.55;6322;CHEMBL1485;DOPC;CCM18;25;0;;;-7.26;in-house calculations;COSMOperm;0.00000005495408738576248
Astemizole;MM00448;COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1;GXDALQBWZGODGZ-UHFFFAOYSA-N;458.58;5.35;2247;CHEMBL296419;DOPC;CCM18;25;0;;;-1.05;in-house calculations;COSMOperm;0.08912509381337455
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;DOPC;CCM18;25;0;;;-2.78;in-house calculations;COSMOperm;0.0016595869074375613
Atomoxetine;MM00449;CNCCC(Oc1ccccc1C)c1ccccc1;VHGCDTVCOLNTBX-QGZVFWFLSA-N;255.36;3.72;54841;CHEMBL641;DOPC;CCM18;25;0;;;-0.82;in-house calculations;COSMOperm;0.15135612484362082
MM476465;MM476465;CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O;MQTOSJVFKKJCRP-BICOPXKESA-N;749;1.9;447043;CHEMBL529;DOPC;CCM18;25;0;;;-3.5;in-house calculations;COSMOperm;0.00031622776601683794
Beclomethasone;MM00335;C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;NBMKJKDGKREAPL-DVTGEIKXSA-N;408.92;2.17;20469;;DOPC;CCM18;25;0;;;-2.36;in-house calculations;COSMOperm;0.004365158322401661
Benazepril;MM00629;CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O;XPCFTKFZXHTYIP-PMACEKPBSA-N;424.5;2.57;5362124;CHEMBL838;DOPC;CCM18;25;0;;;-0.96;in-house calculations;COSMOperm;0.1096478196143185
Bendroflumethiazide;MM00336;NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@@H](Cc1ccccc1)NS2(=O)=O;HDWIHXWEUNVBIY-CQSZACIVSA-N;421.42;1.63;2315;CHEMBL1684;DOPC;CCM18;25;0;;;-2.92;in-house calculations;COSMOperm;0.001202264434617413
2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;MM00337;NC(CO)C(=O)NNCc1ccc(O)c(O)c1O;BNQDCRGUHNALGH-UHFFFAOYSA-N;257.25;-1.76;2327;CHEMBL1096979;DOPC;CCM18;25;0;;;-9.19;in-house calculations;COSMOperm;0.0000000006456542290346563
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide;MM00631;NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCc1ccccc1)NS2(=O)=O;ZUNJWRJEKCRIMZ-HNNXBMFYSA-N;433.96;1.95;2343;CHEMBL1201039;DOPC;CCM18;25;0;;;-5.65;in-house calculations;COSMOperm;0.0000022387211385683376
1-isobutoxy-2-pyrrolidino-3[n-benzylanilino] propane;MM00451;CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1;UIEATEWHFDRYRU-XMMPIXPASA-N;366.55;4.83;2351;CHEMBL1008;DOPC;CCM18;25;0;;;-1.59;in-house calculations;COSMOperm;0.025703957827688632
Bremazocine;MM00452;CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C;ZDXGFIXMPOUDFF-XLIONFOSSA-N;315.46;3.22;443406;;DOPC;CCM18;25;0;;;-1.31;in-house calculations;COSMOperm;0.04897788193684462
Bromocriptine;MM00338;CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12;OZVBMTJYIDMWIL-AYFBDAFISA-N;654.61;3.19;31101;CHEMBL493;DOPC;CCM18;25;0;;;-1.49;in-house calculations;COSMOperm;0.03235936569296283
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;MM00453;CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1;ZDIGNSYAACHWNL-HNNXBMFYSA-N;319.25;3.93;6834;CHEMBL811;DOPC;CCM18;25;0;;;-1.1;in-house calculations;COSMOperm;0.07943282347242814
Budesonide;MM00339;CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1;VOVIALXJUBGFJZ-VXKMTNQYSA-N;430.54;2.72;5281004;CHEMBL1370;DOPC;CCM18;25;0;;;-2.74;in-house calculations;COSMOperm;0.0018197008586099826
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;MM00454;CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C;LEBVLXFERQHONN-INIZCTEOSA-N;288.44;3.9;2474;CHEMBL1098;DOPC;CCM18;25;0;;;-0.79;in-house calculations;COSMOperm;0.16218100973589297
Bupropion;MM00455;CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1;SNPPWIUOZRMYNY-VIFPVBQESA-N;239.75;3.3;444;CHEMBL894;DOPC;CCM18;25;0;;;-0.96;in-house calculations;COSMOperm;0.1096478196143185
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;MM00456;O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1;QWCRAEMEVRGPNT-UHFFFAOYSA-N;385.51;2.09;2477;CHEMBL49;DOPC;CCM18;25;0;;3.96;-1.55;in-house calculations;COSMOperm;0.028183829312644536
1-Butylamine;MM00435;CCCCN;HQABUPZFAYXKJW-UHFFFAOYSA-N;73.14;0.75;8007;CHEMBL13968;DOPC;CCM18;25;0;;;-1.12;in-house calculations;COSMOperm;0.07585775750291836
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;DOPC;CCM18;25;0;;;-2.54;in-house calculations;COSMOperm;0.0028840315031266055
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;DOPC;CCM18;25;0;;;-0.41;in-house calculations;COSMOperm;0.3890451449942806
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;MM00458;COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12;OGHNVEJMJSYVRP-UHFFFAOYSA-N;406.48;3.74;2585;CHEMBL723;DOPC;CCM18;25;0;;;-0.52;in-house calculations;COSMOperm;0.3019951720402016
Cefaclor;MM00717;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1;QYIYFLOTGYLRGG-UHFFFAOYSA-N;367.81;0.62;51039;CHEMBL680;DOPC;CCM18;25;0;;;-2.55;in-house calculations;COSMOperm;0.002818382931264455
Cefadroxil;MM00718;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1;BOEGTKLJZSQCCD-UHFFFAOYSA-N;363.4;0.15;47965;CHEMBL1644;DOPC;CCM18;25;0;;;-8.49;in-house calculations;COSMOperm;0.000000003235936569296281
Cefatrizine;MM00719;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CSC12)c1ccc(O)cc1;UOCJDOLVGGIYIQ-PBFPGSCMSA-N;462.51;0.04;6410758;CHEMBL1095284;DOPC;CCM18;25;0;;;-9.93;in-house calculations;COSMOperm;0.00000000011748975549395304
Ceftibuten;MM00637;Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1;UNJFKXSSGBWRBZ-UHFFFAOYSA-N;410.43;-0.05;5282242;CHEMBL1605;DOPC;CCM18;25;0;;;-8.42;in-house calculations;COSMOperm;0.0000000038018939632056126
Cephalexin;MM00721;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1;ZAIPMKNFIOOWCQ-UHFFFAOYSA-N;347.4;0.44;27447;CHEMBL1727;DOPC;CCM18;25;0;;;-6.38;in-house calculations;COSMOperm;0.0000004168693834703355
Cephaloglycin;MM00722;CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1;FUBBGQLTSCSAON-PBFPGSCMSA-N;405.43;-0.01;19150;CHEMBL1200971;DOPC;CCM18;25;0;;;-4.75;in-house calculations;COSMOperm;0.00001778279410038923
Cephradine;MM00723;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1;RDLPVSKMFDYCOR-UHFFFAOYSA-N;349.41;0.35;38103;CHEMBL1604;DOPC;CCM18;25;0;;;-5.16;in-house calculations;COSMOperm;0.0000069183097091893625
Cerivastatin;MM00639;COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1;SEERZIQQUAZTOL-UHFFFAOYSA-N;459.56;4.88;446156;CHEMBL1477;DOPC;CCM18;25;0;;;-0.62;in-house calculations;COSMOperm;0.23988329190194904
Cetirizine;MM00724;O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;ZKLPARSLTMPFCP-UHFFFAOYSA-N;388.9;3.15;2678;;DOPC;CCM18;25;0;;;-0.71;in-house calculations;COSMOperm;0.19498445997580455
Chlorambucil;MM00640;O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1;JCKYGMPEJWAADB-UHFFFAOYSA-N;304.22;3.38;2708;CHEMBL515;DOPC;CCM18;25;0;;;-0.27;in-house calculations;COSMOperm;0.5370317963702527
Chloramphenicol;MM00342;O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl;WIIZWVCIJKGZOK-UHFFFAOYSA-N;323.13;0.91;5959;CHEMBL130;DOPC;CCM18;25;0;;;-1.84;in-house calculations;COSMOperm;0.014454397707459272
N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine;MM00459;CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12;WHTVZRBIWZFKQO-UHFFFAOYSA-N;319.88;4.81;2719;CHEMBL76;DOPC;CCM18;25;0;;;-0.68;in-house calculations;COSMOperm;0.20892961308540392
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;DOPC;CCM18;25;0;;;-7.94;in-house calculations;COSMOperm;0.000000011481536214968817
Chlorpheniramine;MM00460;CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1;SOYKEARSMXGVTM-UHFFFAOYSA-N;274.8;3.82;2725;CHEMBL505;DOPC;CCM18;25;0;;;-1.07;in-house calculations;COSMOperm;0.08511380382023763
(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine;MM00462;CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21;WSPOMRSOLSGNFJ-UHFFFAOYSA-N;315.87;5.19;667467;CHEMBL90125;DOPC;CCM18;25;0;;;-0.86;in-house calculations;COSMOperm;0.1380384264602885
Chlortetracycline;MM00725;CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12;DHPRQBPJLMKORJ-XRNKAMNCSA-N;478.89;0.28;54675777;CHEMBL404520;DOPC;CCM18;25;0;;;-3.22;in-house calculations;COSMOperm;0.0006025595860743575
Chlorthalidone;MM00343;NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl;JIVPVXMEBJLZRO-UHFFFAOYSA-N;338.77;0.92;2732;CHEMBL1055;DOPC;CCM18;25;0;;;-9.22;in-house calculations;COSMOperm;0.0000000006025595860743569
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;DOPC;CCM18;25;0;;;-4.14;in-house calculations;COSMOperm;0.00007244359600749906
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;MM00464;C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1;DERZBLKQOCDDDZ-UHFFFAOYSA-N;368.52;5.11;1547484;CHEMBL43064;DOPC;CCM18;25;0;;;-0.78;in-house calculations;COSMOperm;0.16595869074375605
Ciprofloxacin;MM00726;O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O;MYSWGUAQZAJSOK-UHFFFAOYSA-N;331.35;1.58;2764;CHEMBL8;DOPC;CCM18;25;0;;;-1.97;in-house calculations;COSMOperm;0.010715193052376065
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;MM00465;CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21;WSEQXVZVJXJVFP-UHFFFAOYSA-N;324.4;3.81;2771;CHEMBL549;DOPC;CCM18;25;0;;;-1.57;in-house calculations;COSMOperm;0.026915348039269153
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine;MM00466;CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1;YNNUSGIPVFPVBX-UHFFFAOYSA-N;343.9;5.1;26987;CHEMBL1626;DOPC;CCM18;25;0;;;-1.39;in-house calculations;COSMOperm;0.04073802778041128
Clonidine;MM00344;Clc1cccc(Cl)c1NC1=NCCN1;GJSURZIOUXUGAL-UHFFFAOYSA-N;230.1;2.17;2803;CHEMBL134;DOPC;CCM18;25;0;;;-0.58;in-house calculations;COSMOperm;0.2630267991895382
1-[(2-chlorophenyl)-diphenylmethyl]imidazole;MM00468;Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1;VNFPBHJOKIVQEB-UHFFFAOYSA-N;344.85;5.38;2812;CHEMBL104;DOPC;CCM18;25;0;;;-0.49;in-house calculations;COSMOperm;0.32359365692962827
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine;MM476466;CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1;QZUDBNBUXVUHMW-UHFFFAOYSA-N;326.83;3.72;135398737;;DOPC;CCM18;25;0;;;-1.13;in-house calculations;COSMOperm;0.07413102413009177
Colchicine;MM00345;COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2;IAKHMKGGTNLKSZ-UHFFFAOYSA-N;399.44;2.87;6167;CHEMBL87;DOPC;CCM18;25;0;;;-2.18;in-house calculations;COSMOperm;0.006606934480075957
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;DOPC;CCM18;25;0;;;-2.42;in-house calculations;COSMOperm;0.0038018939632056127
Cortisone;MM00347;CC12CCC(O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO;LPYXTAPPNYMYOP-UHFFFAOYSA-N;362.47;1.78;222786;;DOPC;CCM18;25;0;;;-2.35;in-house calculations;COSMOperm;0.0044668359215096305
CP-141938;MM00471;COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1;GZLOIBNBDUHEFY-UHFFFAOYSA-N;403.55;2.67;10363809;;DOPC;CCM18;25;0;;;-1.47;in-house calculations;COSMOperm;0.033884415613920256
Danazol;MM00353;C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C;POZRVZJJTULAOH-LHZXLZLDSA-N;337.46;4.22;28417;CHEMBL1479;DOPC;CCM18;25;0;;;-1.18;in-house calculations;COSMOperm;0.06606934480075961
Daunorubicin;MM00473;COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1;STQGQHZAVUOBTE-UHFFFAOYSA-N;527.53;1.03;30323;CHEMBL178;DOPC;CCM18;25;0;;;-2.02;in-house calculations;COSMOperm;0.009549925860214359
Cortexone;MM00037;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12;ZESRJSPZRDMNHY-UHFFFAOYSA-N;330.47;3.7;6166;;DOPC;CCM18;25;0;;;-2.29;in-house calculations;COSMOperm;0.005128613839913648
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;DOPC;CCM18;25;0;;;-0.79;in-house calculations;COSMOperm;0.16218100973589297
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;DOPC;CCM18;25;0;;;-2.25;in-house calculations;COSMOperm;0.005623413251903491
(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;MM00476;CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13;JAQUASYNZVUNQP-PVAVHDDUSA-N;257.38;3.08;5360697;;DOPC;CCM18;25;0;;;-0.66;in-house calculations;COSMOperm;0.21877616239495523
(1S,2R)-1-[(2S)-oxiran-2-yl]-2-[(2R)-oxiran-2-yl]ethane-1,2-diol;MM476467;O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1;AAFJXZWCNVJTMK-GUCUJZIJSA-N;146.14;-1.49;15942827;;DOPC;CCM18;25;0;;;-4.81;in-house calculations;COSMOperm;0.000015488166189124828
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;DOPC;CCM18;25;0;;;-0.73;in-house calculations;COSMOperm;0.18620871366628675
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;DOPC;CCM18;25;0;;;-4.19;in-house calculations;COSMOperm;0.00006456542290346549
Diltiazem;MM00477;COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1;HSUGRBWQSSZJOP-UHFFFAOYSA-N;414.53;3.37;39186;CHEMBL23;DOPC;CCM18;25;0;;;-1.49;in-house calculations;COSMOperm;0.03235936569296283
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;DOPC;CCM18;25;0;;;-1.02;in-house calculations;COSMOperm;0.09549925860214359
Dipyridamole;MM00479;OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1;IZEKFCXSFNUWAM-UHFFFAOYSA-N;504.64;-0.02;3108;CHEMBL932;DOPC;CCM18;25;0;;;-2.75;in-house calculations;COSMOperm;0.0017782794100389228
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;MM00480;CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C;UVTNFZQICZKOEM-UHFFFAOYSA-N;339.48;3.36;3114;CHEMBL517;DOPC;CCM18;25;0;;;-0.63;in-house calculations;COSMOperm;0.2344228815319922
Donepezil;MM00482;COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2;ADEBPBSSDYVVLD-UHFFFAOYSA-N;379.5;4.36;3152;CHEMBL502;DOPC;CCM18;25;0;;;-1.03;in-house calculations;COSMOperm;0.0933254300796991
L-dopamine;MM00483;NCCc1ccc(O)c(O)c1;VYFYYTLLBUKUHU-UHFFFAOYSA-N;153.18;0.6;681;CHEMBL59;DOPC;CCM18;25;0;;;-2.52;in-house calculations;COSMOperm;0.003019951720402016
DPDPE;MM00731;CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O;MCMMCRYPQBNCPH-UHFFFAOYSA-N;645.8;1.11;104787;CHEMBL31421;DOPC;CCM18;25;0;;;-10.65;in-house calculations;COSMOperm;0.000000000022387211385683377
Enalaprilat;MM00732;CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;LZFZMUMEGBBDTC-UHFFFAOYSA-N;348.4;1.13;5462501;CHEMBL577;DOPC;CCM18;25;0;;;-1.49;in-house calculations;COSMOperm;0.03235936569296283
Enoxacin;MM00733;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21;IDYZIJYBMGIQMJ-UHFFFAOYSA-N;320.32;0.66;3229;CHEMBL826;DOPC;CCM18;25;0;;;-3.3;in-house calculations;COSMOperm;0.0005011872336272725
Enrofloxacin;MM00734;CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1;SPFYMRJSYKOXGV-UHFFFAOYSA-N;359.4;2.32;71188;;DOPC;CCM18;25;0;;;-1.07;in-house calculations;COSMOperm;0.08511380382023763
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;MM00486;CN[C@@H](C)[C@H](O)c1ccccc1;KWGRBVOPPLSCSI-WPRPVWTQSA-N;165.24;1.33;9294;CHEMBL211456;DOPC;CCM18;25;0;;;-1.07;in-house calculations;COSMOperm;0.08511380382023763
Ergonovine;MM00487;CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1;WVVSZNPYNCNODU-UHFFFAOYSA-N;325.41;1.53;443884;CHEMBL119443;DOPC;CCM18;25;0;;;-1.05;in-house calculations;COSMOperm;0.08912509381337455
Ergotamine;MM00488;CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21;XCGSFFUVFURLIX-VFGNJEKYSA-N;581.67;1.99;8223;CHEMBL442;DOPC;CCM18;25;0;;;-2.23;in-house calculations;COSMOperm;0.00588843655355589
Estradiol;MM00197;CC12CCC3c4ccc(O)cc4CCC3C1CCC2O;VOXZDWNPVJITMN-UHFFFAOYSA-N;272.39;3.61;5757;CHEMBL135;DOPC;CCM18;25;0;;;-0.95;in-house calculations;COSMOperm;0.11220184543019636
3-ethyl-3-methylpyrrolidine-2,5-dione;MM00359;CCC1(C)CC(=O)NC1=O;HAPOVYFOVVWLRS-UHFFFAOYSA-N;141.17;0.45;3291;CHEMBL696;DOPC;CCM18;25;0;;;-2.74;in-house calculations;COSMOperm;0.0018197008586099826
Flumequine;MM00646;CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23;DPSPPJIUMHPXMA-UHFFFAOYSA-N;261.25;2.35;3374;CHEMBL370252;DOPC;CCM18;25;0;;;-3.5;in-house calculations;COSMOperm;0.00031622776601683794
2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-benzoic acid;MM00054;O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21;GNBHRKFJIUUOQI-UHFFFAOYSA-N;332.31;3.67;16850;CHEMBL1057;DOPC;CCM18;25;0;;;-0.41;in-house calculations;COSMOperm;0.3890451449942806
Fluoxetine;MM00082;CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1;RTHCYVBBDHJXIQ-UHFFFAOYSA-N;309.33;4.44;3386;CHEMBL41;DOPC;CCM18;25;0;;;-0.65;in-house calculations;COSMOperm;0.22387211385683395
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol;MM00494;OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1;PLDUPXSUYLZYBN-UHFFFAOYSA-N;437.53;4.31;3372;CHEMBL726;DOPC;CCM18;25;0;;;-0.9;in-house calculations;COSMOperm;0.12589254117941673
Flurbiprofen;MM00647;CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1;SYTBZMRGLBWNTM-UHFFFAOYSA-N;244.27;3.68;3394;CHEMBL563;DOPC;CCM18;25;0;;;0.19;in-house calculations;COSMOperm;1.5488166189124815
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;MM00648;CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21;FJLGEFLZQAZZCD-UHFFFAOYSA-N;411.47;4.63;446155;CHEMBL350239;DOPC;CCM18;25;0;;;-0.75;in-house calculations;COSMOperm;0.1778279410038923
Fluvoxamine;MM00495;COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1;CJOFXWAVKWHTFT-UHFFFAOYSA-N;318.34;3.2;5324346;CHEMBL814;DOPC;CCM18;25;0;;;-0.97;in-house calculations;COSMOperm;0.10715193052376065
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;DOPC;CCM18;25;0;;;-4.26;in-house calculations;COSMOperm;0.00005495408738576248
Gabapentin;MM00737;NCC1(CC(=O)O)CCCCC1;UGJMXCAKCUNAIE-UHFFFAOYSA-N;171.24;1.37;3446;CHEMBL940;DOPC;CCM18;25;0;;;-1.09;in-house calculations;COSMOperm;0.0812830516164099
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol;MM00366;OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;FBPFZTCFMRRESA-GUCUJZIJSA-N;182.17;-3.59;11850;;DOPC;CCM18;25;0;;;-6.18;in-house calculations;COSMOperm;0.0000006606934480075964
Galantamine;MM00496;COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2;ASUTZQLVASHGKV-UHFFFAOYSA-N;287.36;1.85;9651;CHEMBL659;DOPC;CCM18;25;0;;;-1.37;in-house calculations;COSMOperm;0.04265795188015926
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;MM476468;Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1;IRSCQMHQWWYFCW-UHFFFAOYSA-N;255.23;-1.97;135398740;;DOPC;CCM18;25;0;;;-11.14;in-house calculations;COSMOperm;0.000000000007244359600749891
Gatifloxacin;MM00738;COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12;XUBOMFCQGDBHNK-UHFFFAOYSA-N;375.4;1.98;5379;CHEMBL31;DOPC;CCM18;25;0;;;-2.59;in-house calculations;COSMOperm;0.0025703957827688645
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;MM00650;Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1;HEMJJKBWTPKOJG-UHFFFAOYSA-N;250.34;3.57;3463;CHEMBL457;DOPC;CCM18;25;0;;;0.11;in-house calculations;COSMOperm;1.288249551693134
Genistein;MM00368;O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12;TZBJGXHYKVUXJN-UHFFFAOYSA-N;270.24;2.58;5280961;CHEMBL44;DOPC;CCM18;25;0;;;-1.1;in-house calculations;COSMOperm;0.07943282347242814
Glipizide;MM00651;Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1;ZJJXGWJIGJFDTL-UHFFFAOYSA-N;445.55;2.08;3478;CHEMBL1073;DOPC;CCM18;25;0;;;-1.41;in-house calculations;COSMOperm;0.03890451449942807
L-Glutamine;MM00748;NC(=O)CC[C@H](N)C(=O)O;ZDXPYRJPNDTMRX-VKHMYHEASA-N;146.15;-1.34;5961;CHEMBL930;DOPC;CCM18;25;0;;;-7.02;in-house calculations;COSMOperm;0.00000009549925860214369
Glycine;MM00741;NCC(=O)O;DHMQDGOQFOQNFH-UHFFFAOYSA-N;75.07;-0.97;750;CHEMBL773;DOPC;CCM18;25;0;;;-3.34;in-house calculations;COSMOperm;0.0004570881896148752
Grepafloxacin;MM00742;Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1;AIJTTZAVMXIJGM-UHFFFAOYSA-N;359.4;2.28;72474;CHEMBL583;DOPC;CCM18;25;0;;;-1.88;in-house calculations;COSMOperm;0.013182567385564075
Griseofulvin;MM00369;COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O;DDUHZTYCFQRHIY-UHFFFAOYSA-N;352.77;2.81;441140;CHEMBL562;DOPC;CCM18;25;0;;;-1.02;in-house calculations;COSMOperm;0.09549925860214359
Guanabenz;MM00497;NC(N)=NN=Cc1c(Cl)cccc1Cl;WDZVGELJXXEGPV-UHFFFAOYSA-N;231.09;1.81;5702063;CHEMBL420;DOPC;CCM18;25;0;;;-1.49;in-house calculations;COSMOperm;0.03235936569296283
Guanfacine;MM00370;N=C(N)NC(=O)Cc1c(Cl)cccc1Cl;INJOMKTZOLKMBF-UHFFFAOYSA-N;246.1;1.55;3519;CHEMBL862;DOPC;CCM18;25;0;;;-1.66;in-house calculations;COSMOperm;0.02187761623949553
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;DOPC;CCM18;25;0;;;-0.88;in-house calculations;COSMOperm;0.1318256738556407
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;DOPC;CCM18;25;0;;;-0.52;in-house calculations;COSMOperm;0.3019951720402016
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;MM00372;COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O;IHFBPDAQLQOCBX-UHFFFAOYSA-N;300.27;2.59;5281628;;DOPC;CCM18;25;0;;;-0.4;in-house calculations;COSMOperm;0.3981071705534972
L-Histidine;MM00749;N[C@@H](Cc1cnc[nH]1)C(=O)O;HNDVDQJCIGZPNO-YFKPBYRVSA-N;155.16;-0.64;6274;CHEMBL17962;DOPC;CCM18;25;0;;;-7.05;in-house calculations;COSMOperm;0.00000008912509381337459
1-hydrazinophthalazine;MM00501;NNc1nncc2ccccc12;RPTUSVTUFVMDQK-UHFFFAOYSA-N;160.18;0.92;3637;CHEMBL276832;DOPC;CCM18;25;0;;;-4.52;in-house calculations;COSMOperm;0.000030199517204020192
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;DOPC;CCM18;25;0;;;-7.33;in-house calculations;COSMOperm;0.000000046773514128719815
L-Lysine;MM00753;NCCCC[C@H](N)C(=O)O;KDXKERNSBIXSRK-YFKPBYRVSA-N;146.19;-0.47;5962;CHEMBL8085;DOPC;CCM18;25;0;;;-3.76;in-house calculations;COSMOperm;0.00017378008287493763
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;DOPC;CCM18;25;0;;;-4.76;in-house calculations;COSMOperm;0.000017378008287493764
Pefloxacin;MM00770;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21;FHFYDNQZQSQIAI-UHFFFAOYSA-N;333.36;1.61;51081;CHEMBL267648;DOPC;CCM18;25;0;;;-1.14;in-house calculations;COSMOperm;0.07244359600749903
Amylamine;MM00537;CCCCCN;DPBLXKKOBLCELK-UHFFFAOYSA-N;87.17;1.14;8060;;DOPC;CCM18;25;0;;;-0.63;in-house calculations;COSMOperm;0.2344228815319922
L-Phenylalanine;MM00756;NC(Cc1ccccc1)C(=O)O;COLNVLDHVKWLRT-QMMMGPOBSA-N;165.19;0.64;6140;CHEMBL301523;DOPC;CCM18;25;0;;;-1.6;in-house calculations;COSMOperm;0.025118864315095794
Prednisone;MM00408;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO;XOFYZVNMUHMLCC-ZPOLXVRWSA-N;358.43;1.77;5865;CHEMBL635;DOPC;CCM18;25;0;;;-2.41;in-house calculations;COSMOperm;0.003890451449942805
MM476470;MM476470;CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1;VMXUWOKSQNHOCA-UKTHLTGXSA-N;314.41;1.46;3001055;;DOPC;CCM18;25;0;;;-1.68;in-house calculations;COSMOperm;0.020892961308540396
Resveratrol;MM00418;Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1;LUKBXSAWLPMMSZ-UHFFFAOYSA-N;228.25;2.97;445154;CHEMBL1237022;DOPC;CCM18;25;0;;;-2.29;in-house calculations;COSMOperm;0.005128613839913648
1-(1-adamantyl)ethanamine;MM00560;CC(N)C12CC3CC(CC(C3)C1)C2;UBCHPRBFMUDMNC-UHFFFAOYSA-N;179.31;2.55;5071;CHEMBL959;DOPC;CCM18;25;0;;;0.21;in-house calculations;COSMOperm;1.62181009735893
Risperidone;MM00561;Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2;RAPZEAPATHNIPO-UHFFFAOYSA-N;410.49;3.59;5073;CHEMBL85;DOPC;CCM18;25;0;;;-1.08;in-house calculations;COSMOperm;0.08317637711026708
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;MM00562;CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12;ULFRLSNUDGIQQP-UHFFFAOYSA-N;269.35;1.91;5078;CHEMBL905;DOPC;CCM18;25;0;;;-0.84;in-house calculations;COSMOperm;0.14454397707459277
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;MM00771;O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O;XBHBWNFJWIASRO-UHFFFAOYSA-N;385.37;2.38;56208;CHEMBL37858;DOPC;CCM18;25;0;;;-1.9;in-house calculations;COSMOperm;0.012589254117941675
Scopolamine;MM00564;CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21;STECJAGHUSJQJN-USLFZFAMSA-N;303.36;0.92;3000322;CHEMBL569713;DOPC;CCM18;25;0;;;-1.85;in-house calculations;COSMOperm;0.01412537544622754
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine;MM00565;C#CCN(C)[C@H](C)Cc1ccccc1;MEZLKOACVSPNER-GFCCVEGCSA-N;187.29;2.18;26757;CHEMBL972;DOPC;CCM18;25;0;;;-0.65;in-house calculations;COSMOperm;0.22387211385683395
Sertraline;MM00566;CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21;VGKDLMBJGBXTGI-SJCJKPOMSA-N;306.24;5.18;68617;CHEMBL809;DOPC;CCM18;25;0;;;-0.93;in-house calculations;COSMOperm;0.11748975549395294
Silibinin;MM00420;COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O;SEBFKMXJBCUCAI-HKTJVKLFSA-N;482.44;2.36;31553;CHEMBL431701;DOPC;CCM18;25;0;;;-1.23;in-house calculations;COSMOperm;0.0588843655355589
Sotalol;MM00567;CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1;ZBMZVLHSJCTVON-UHFFFAOYSA-N;272.37;1.09;5253;CHEMBL471;DOPC;CCM18;25;0;;;-1.44;in-house calculations;COSMOperm;0.03630780547701014
Sparfloxacin;MM00772;CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1;DZZWHBIBMUVIIW-UHFFFAOYSA-N;392.41;2.08;60464;CHEMBL850;DOPC;CCM18;25;0;;;-1.57;in-house calculations;COSMOperm;0.026915348039269153
Sufentanil;MM00304;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1;GGCSSNBKKAUURC-UHFFFAOYSA-N;386.56;4.21;41693;CHEMBL658;DOPC;CCM18;25;0;;;-1.79;in-house calculations;COSMOperm;0.0162181009735893
Sulpiride;MM00568;CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC;BGRJTUBHPOOWDU-UHFFFAOYSA-N;341.43;0.56;5355;CHEMBL26;DOPC;CCM18;25;0;;;-3.62;in-house calculations;COSMOperm;0.000239883291901949
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;MM00569;CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1;KQKPFRSPSRPDEB-UHFFFAOYSA-N;295.41;1.32;5358;CHEMBL128;DOPC;CCM18;25;0;;;-1.15;in-house calculations;COSMOperm;0.0707945784384138
Tamoxifen;MM00570;CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1;NKANXQFJJICGDU-UHFFFAOYSA-N;371.52;6;2733526;CHEMBL83;DOPC;CCM18;25;0;;;-0.97;in-house calculations;COSMOperm;0.10715193052376065
7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;MM00422;CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21;SEQDDYPDSLOBDC-UHFFFAOYSA-N;300.75;2.47;5391;CHEMBL967;DOPC;CCM18;25;0;;;-0.73;in-house calculations;COSMOperm;0.18620871366628675
Terfenadine;MM00571;CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;GUGOEEXESWIERI-UHFFFAOYSA-N;471.69;6.45;5405;CHEMBL17157;DOPC;CCM18;25;0;;;-0.92;in-house calculations;COSMOperm;0.12022644346174129
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;DOPC;CCM18;25;0;;;-1.82;in-house calculations;COSMOperm;0.01513561248436208
Theobromine;MM00424;Cn1cnc2c1c(=O)[nH]c(=O)n2C;YAPQBXQYLJRXSA-UHFFFAOYSA-N;180.17;-1.04;5429;CHEMBL1114;DOPC;CCM18;25;0;;;-4.17;in-house calculations;COSMOperm;0.00006760829753919819
2-(1,3-thiazol-4-yl)-1h-benzimidazole;MM00425;c1ccc2[nH]c(-c3cscn3)nc2c1;WJCNZQLZVWNLKY-UHFFFAOYSA-N;201.25;2.69;5430;CHEMBL625;DOPC;CCM18;25;0;;;-1.03;in-house calculations;COSMOperm;0.0933254300796991
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine;MM00572;CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2;KLBQZWRITKRQQV-UHFFFAOYSA-N;370.59;5.89;5452;CHEMBL479;DOPC;CCM18;25;0;;;-1.04;in-house calculations;COSMOperm;0.09120108393559097
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;MM00693;CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1;GFBKORZTTCHDGY-UWVJOHFNSA-N;443.64;3.47;941651;CHEMBL1201;DOPC;CCM18;25;0;;;-1.78;in-house calculations;COSMOperm;0.016595869074375606
L-Threonine;MM00758;C[C@@H](O)[C@H](N)C(=O)O;AYFVYJQAPQTCCC-GBXIJSLDSA-N;119.12;-1.22;6288;CHEMBL291747;DOPC;CCM18;25;0;;;-3.34;in-house calculations;COSMOperm;0.0004570881896148752
L-deoxythymidine;MM00427;Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O;IQFYYKKMVGJFEH-XLPZGREQSA-N;242.23;-1.51;5789;CHEMBL374731;DOPC;CCM18;25;0;;;-7.76;in-house calculations;COSMOperm;0.000000017378008287493763
Thymine;MM00428;Cc1c[nH]c(=O)[nH]c1=O;RWQNBRDOKXIBIV-UHFFFAOYSA-N;126.12;-0.63;1135;CHEMBL993;DOPC;CCM18;25;0;;;-5.57;in-house calculations;COSMOperm;0.0000026915348039269138
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;MM00773;Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C;PBJUNZJWGZTSKL-UHFFFAOYSA-N;375.56;5.04;60648;CHEMBL1027;DOPC;CCM18;25;0;;;-0.81;in-house calculations;COSMOperm;0.1548816618912481
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;MM00573;CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1;BLJRIMJGRPQVNF-UHFFFAOYSA-N;316.43;0.5;33624;CHEMBL499;DOPC;CCM18;25;0;;;-2.08;in-house calculations;COSMOperm;0.008317637711026709
Tolbutamide;MM00708;CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1;JLRGJRBPOGGCBT-UHFFFAOYSA-N;270.35;1.78;5505;CHEMBL782;DOPC;CCM18;25;0;;;-0.26;in-house calculations;COSMOperm;0.5495408738576245
Topotecan;MM00575;CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1;UCFGDBYHRUNTLO-UHFFFAOYSA-N;421.45;1.85;60700;CHEMBL84;DOPC;CCM18;25;0;;;-1.15;in-house calculations;COSMOperm;0.0707945784384138
6-phenylpteridine-2,4,7-triamine;MM00577;Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1;FNYLWPVRPXGIIP-UHFFFAOYSA-N;253.27;0.83;5546;CHEMBL585;DOPC;CCM18;25;0;;;-4.37;in-house calculations;COSMOperm;0.00004265795188015926
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;MM00578;CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1;ZEWQUBUPAILYHI-UHFFFAOYSA-N;407.51;4.95;5566;CHEMBL422;DOPC;CCM18;25;0;;;-1.3;in-house calculations;COSMOperm;0.05011872336272722
N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;MM00579;CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21;XSCGXQMFQXDFCW-UHFFFAOYSA-N;352.43;5.26;5568;CHEMBL570;DOPC;CCM18;25;0;;;-0.97;in-house calculations;COSMOperm;0.10715193052376065
Zaleplon;MM00434;CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1;HUNXMJYCHXQEGX-UHFFFAOYSA-N;305.34;2.64;5719;CHEMBL1521;DOPC;CCM18;25;0;;;-1.45;in-house calculations;COSMOperm;0.03548133892335755
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;MM00588;CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1;OYPPVKRFBIWMSX-SXGWCWSVSA-N;317.23;3.84;5365247;CHEMBL37744;DOPC;CCM18;25;0;;;-1.31;in-house calculations;COSMOperm;0.04897788193684462
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;MM00589;O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1;MVWVFYHBGMAFLY-UHFFFAOYSA-N;412.95;3.81;60854;CHEMBL708;DOPC;CCM18;25;0;;;-0.59;in-house calculations;COSMOperm;0.2570395782768864
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;MM00590;CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12;ULSDMUVEXKOYBU-UHFFFAOYSA-N;287.36;1.92;60857;CHEMBL1185;DOPC;CCM18;25;0;;;-0.85;in-house calculations;COSMOperm;0.14125375446227545
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;MM00713;Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1;ZXVNMYWKKDOREA-UHFFFAOYSA-N;291.73;2.85;5733;CHEMBL19490;DOPC;CCM18;25;0;;;-0.33;in-house calculations;COSMOperm;0.4677351412871982
Butyramide;MM00059;CCCC(N)=O;DNSISZSEWVHGLH-UHFFFAOYSA-N;87.12;0.27;10927;CHEMBL1231396;DOPC;CCM18;25;0;;;-2.83;in-house calculations;COSMOperm;0.0014791083881682072
Hexane-1,6-diol;MM476473;OCCCCCCO;XXMIOPMDWAUFGU-UHFFFAOYSA-N;118.18;0.53;12374;;DOPC;CCM18;25;0;;;-1.88;in-house calculations;COSMOperm;0.013182567385564075
11beta-Hydroxyprogesterone;MM00317;CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C;BFZHCUBIASXHPK-ATWVFEABSA-N;330.47;3.69;101788;;DOPC;CCM18;25;0;;;-2.08;in-house calculations;COSMOperm;0.008317637711026709
2,3-Dideoxyadenosine;MM00318;Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1;WVXRAFOPTSTNLL-NKWVEPMBSA-N;235.25;0.08;20039;;DOPC;CCM18;25;0;;;-5.11;in-house calculations;COSMOperm;0.00000776247116628691
2,4-Dibromoestradiol;MM00319;CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O;UTXNYGUZJLLOSP-UHFFFAOYSA-N;430.18;5.13;266051;;DOPC;CCM18;25;0;;;-0.9;in-house calculations;COSMOperm;0.12589254117941673
N-Octylmalonic Acid;MM00670;CCCCCCCCC(C(=O)O)C(=O)O;QJGNSTCICFBACB-UHFFFAOYSA-N;216.28;2.52;12972;;DOPC;CCM18;25;0;;;0.01;in-house calculations;COSMOperm;1.023292992280754
Alpha-Methoxy-p-Toluic Acid;MM00626;COCc1ccc(C(=O)O)cc1;OORFINRYBCDBEN-UHFFFAOYSA-N;166.18;1.53;308473;;DOPC;CCM18;25;0;;;-0.67;in-house calculations;COSMOperm;0.2137962089502232
5-Aminolevulinic Acid;MM00714;NCC(=O)CCC(=O)O;ZGXJTSGNIOSYLO-UHFFFAOYSA-N;131.13;-0.62;137;CHEMBL601;DOPC;CCM18;25;0;;;-4.8;in-house calculations;COSMOperm;0.00001584893192461114
Biochanin A;MM00632;COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1;WUADCCWRTIWANL-UHFFFAOYSA-N;284.27;2.88;5280373;;DOPC;CCM18;25;0;;;-0.38;in-house calculations;COSMOperm;0.4168693834703354
CNV97100;MM00727;CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1.O=C(O)C(F)(F)F;URJUNYOPXJPQGS-UHFFFAOYSA-N;459.4;2.61;46781144;;DOPC;CCM18;25;0;;;-3.77;in-house calculations;COSMOperm;0.00016982436524617443
MM476474;MM476474;CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1C;POMKZSJIYNWBRP-GFCCVEGCSA-N;373.43;2.7;;;DOPC;CCM18;25;0;;;-2.11;in-house calculations;COSMOperm;0.00776247116628692
MM476475;MM476475;CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1C;WPGHZQMHNTXSAF-CYBMUJFWSA-N;387.46;3.09;;;DOPC;CCM18;25;0;;;-1.8;in-house calculations;COSMOperm;0.015848931924611134
MM476476;MM476476;CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1C;QPVCGSGGZMAACV-CQSZACIVSA-N;401.48;3.48;;;DOPC;CCM18;25;0;;;-0.78;in-house calculations;COSMOperm;0.16595869074375605
DMP-450;MM00358;Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1;KYRSNWPSSXSNEP-ZRTHHSRSSA-N;536.68;4.23;154044;CHEMBL223824;DOPC;CCM18;25;0;;;-1.74;in-house calculations;COSMOperm;0.018197008586099836
MM476477;MM476477;NCC(=O)N1CCC[C@H]1C(=O)O;KZNQNBZMBZJQJO-YFKPBYRVSA-N;172.18;-0.98;;;DOPC;CCM18;25;0;;;-3.19;in-house calculations;COSMOperm;0.0006456542290346556
2-[(2-aminoacetyl)-methylamino]acetic acid;MM00740;CN(CC(=O)O)C(=O)CN;VYAMLSCELQQRAE-UHFFFAOYSA-N;146.15;-1.51;93131;;DOPC;CCM18;25;0;;;-6.61;in-house calculations;COSMOperm;0.00000024547089156850283
MM476479;MM476479;COCc1ccc(C(=O)NCC(=O)O)cc1;QYJPIRDOGBXKAT-UHFFFAOYSA-N;223.23;0.65;;;DOPC;CCM18;25;0;;;-3.58;in-house calculations;COSMOperm;0.00026302679918953814
N-(3,4-Dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide;MM01251;Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C;UKQWTRJZFLXIQL-UHFFFAOYSA-N;358.35;2.67;6875690;;DOPC;CCM18;25;0;;2.85;-1.92;in-house calculations;COSMOperm;0.012022644346174132
MM476428;MM476428;CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21;WMWCGYUJKNEVBP-UHFFFAOYSA-N;394.47;4.74;6480931;CHEMBL190558;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-4.89;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000012882495516931348
MM476429;MM476429;CCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O;;373.49;3.08;9969592;CHEMBL212526;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862878/target=_blank>CHEMBL862878</a>;;-5.22;Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides. J Med Chem, Volume 49 (14), 2006;CACO-2;0.000006025595860743581
MM476430;MM476430;COCCC(CC1(C(=O)NCCCc2ccc(F)cc2)CCCC1)C(=O)O;MPWCDZKWKGSZCI-QGZVFWFLSA-N;379.47;3.56;44422283;CHEMBL224670;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914047/target=_blank>CHEMBL914047</a>;;-4.92;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000012022644346174132
MM476431;MM476431;COCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O;;389.49;2.32;10110899;CHEMBL225084;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914047/target=_blank>CHEMBL914047</a>;;-6;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000001
MM476432;MM476432;COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O;;395.93;4.08;15978653;CHEMBL225085;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914047/target=_blank>CHEMBL914047</a>;;-4.92;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000012022644346174132
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896861/target=_blank>CHEMBL896861</a>;;-7.36;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000043651583224016566
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896863/target=_blank>CHEMBL896863</a>;;-7.54;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000028840315031266057
MM476434;MM476434;Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)Cc2ccccc2)c1;;456.54;5.36;16739272;CHEMBL246270;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886587/target=_blank>CHEMBL886587</a>;;-4.65;Devasthale PV, Chen S, Jeon Y, Qu F, Ryono DE, Wang W, Zhang H, Cheng L, Farrelly D, Golla R, Grover G, Ma Z, Moore L, Seethala R, Sun W, Doweyko AM, Chandrasena G, Sleph P, Hariharan N, Cheng PT.: Discovery of tertiary aminoacids as dual PPARalpha/gamma agonists-I. Bioorg Med Chem Lett, Volume 17 (8), 2007;CACO-2;0.00002238721138568338
MM476438;MM476438;CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O;;339.46;3.49;9949799;CHEMBL378763;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914047/target=_blank>CHEMBL914047</a>;;-5.05;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.00000891250938133746
MM476438;MM476438;CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O;;339.46;3.49;9949799;CHEMBL378763;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862878/target=_blank>CHEMBL862878</a>;;-5.05;Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides. J Med Chem, Volume 49 (14), 2006;CACO-2;0.00000891250938133746
MM476440;MM476440;COCCC(CC1(C(=O)NC2CC2c2ccc(OC)cc2)CCCC1)C(=O)O;WAFMGROHMCCENJ-NZSAHSFTSA-N;389.49;3.36;44422282;CHEMBL389061;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914047/target=_blank>CHEMBL914047</a>;;-5.15;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000007079457843841373
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896861/target=_blank>CHEMBL896861</a>;;-7.68;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000020892961308540408
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896863/target=_blank>CHEMBL896863</a>;;-7.28;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000005248074602497723
MM476445;MM476445;COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1;;419.5;2.19;;CHEMBL569185;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039590/target=_blank>CHEMBL1039590</a>;;-4.4;Blass BE, Fensome A, Trybulski E, Magolda R, Gardell SJ, Liu K, Samuel M, Feingold I, Huselton C, Jackson CM, Djandjighian L, Ho D, Hennan J, Janusz JM.: Selective Kv1.5 blockers: development of (R)-1-(methylsulfonylamino)-3-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)-2-imidazolidinone (KVI-020/WYE-160020) as a potential treatment for atrial arrhythmia. J Med Chem, Volume 52 (21), 2009;CACO-2;0.000039810717055349695
MM476448;MM476448;O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1;AXCDCTDPQGHPHW-UHFFFAOYSA-N;503.64;5.73;11375542;CHEMBL600222;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-5.85;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.0000014125375446227554
MM476449;MM476449;O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1;UYKGLIHNWJZRAE-UHFFFAOYSA-N;519.71;6.2;10256099;CHEMBL600613;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-6.7;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.00000019952623149688787
MM476450;MM476450;CCN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1;RUNGOSGEIDQARZ-UHFFFAOYSA-N;463.58;4.81;46232544;CHEMBL601030;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-5.19;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000006456542290346549
MM476451;MM476451;CC(C)N1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1;OLJMSYJNZOXIEK-UHFFFAOYSA-N;477.61;5.2;46232545;CHEMBL601031;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-5.15;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000007079457843841373
MM476452;MM476452;CN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1;PVPJOOULWFAITO-UHFFFAOYSA-N;449.55;4.42;46232543;CHEMBL602142;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-5.77;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000001698243652461746
MM476453;MM476453;CN1CCC(N(C)C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1;PDPAKDRWKAZOJT-UHFFFAOYSA-N;477.61;5.2;46232428;CHEMBL604945;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-6.7;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.00000019952623149688787
MM476454;MM476454;O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1;KDYXOWBSSDOZCK-UHFFFAOYSA-N;436.51;4.51;21105257;CHEMBL606202;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067063/target=_blank>CHEMBL1067063</a>;;-5.28;Beaulieu PL, Jolicoeur E, Gillard J, Brochu C, Coulombe R, Dansereau N, Duan J, Garneau M, Jakalian A, KĂĽhn P, LagacĂ© L, LaPlante S, McKercher G, Perrault S, Poirier M, Poupart MA, Stammers T, Thauvette L, Thavonekham B, Kukolj G.: N-Acetamideindolecarboxylic acid allosteric 'finger-loop' inhibitors of the hepatitis C virus NS5B polymerase: discovery and initial optimization studies. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000005248074602497723
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933017/target=_blank>CHEMBL933017</a>;;-4.92;Colabufo NA, Abate C, Contino M, Inglese C, Niso M, Berardi F, Perrone R.: PB183, a sigma receptor ligand, as a potential PET probe for the imaging of prostate adenocarcinoma. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.000012022644346174132
MM476455;MM476455;COc1cccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc12;OAXSBEWCGPXYFN-UHFFFAOYSA-N;366.55;4.73;11428574;CHEMBL75286;CACO;ECACO;25;0;fromAtoB,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933017/target=_blank>CHEMBL933017</a>;;-5.2;Colabufo NA, Abate C, Contino M, Inglese C, Niso M, Berardi F, Perrone R.: PB183, a sigma receptor ligand, as a potential PET probe for the imaging of prostate adenocarcinoma. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.00000630957344480193
MM476429;MM476429;CCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O;;373.49;3.08;9969592;CHEMBL212526;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862879/target=_blank>CHEMBL862879</a>;;-5;Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides. J Med Chem, Volume 49 (14), 2006;CACO-2;0.00001
MM476431;MM476431;COCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O;;389.49;2.32;10110899;CHEMBL225084;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914048/target=_blank>CHEMBL914048</a>;;-5.6;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.0000025118864315095823
MM476432;MM476432;COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O;;395.93;4.08;15978653;CHEMBL225085;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914048/target=_blank>CHEMBL914048</a>;;-4.85;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000014125375446227555
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896862/target=_blank>CHEMBL896862</a>;;-7.29;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000005128613839913648
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896864/target=_blank>CHEMBL896864</a>;;-7.31;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000048977881936844667
MM476437;MM476437;CCCC(CC1(C(=O)Nc2nnc(C)s2)CCCC1)C(=O)O;FEIWTOVFMGPLGF-LLVKDONJSA-N;325.43;3.24;44413731;CHEMBL378762;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862879/target=_blank>CHEMBL862879</a>;;-5.7;Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides. J Med Chem, Volume 49 (14), 2006;CACO-2;0.0000019952623149688787
MM476438;MM476438;CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O;;339.46;3.49;9949799;CHEMBL378763;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL914048/target=_blank>CHEMBL914048</a>;;-4.85;Pryde DC, Cook AS, Burring DJ, Jones LH, Foll S, Platts MY, Sanderson V, Corless M, Stobie A, Middleton DS, Foster L, Barker L, Van Der Graaf P, Stacey P, Kohl C, Coggon S, Beaumont K.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000014125375446227555
MM476438;MM476438;CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O;;339.46;3.49;9949799;CHEMBL378763;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862879/target=_blank>CHEMBL862879</a>;;-4.85;Pryde DC, Maw GN, Planken S, Platts MY, Sanderson V, Corless M, Stobie A, Barber CG, Russell R, Foster L, Barker L, Wayman C, Van Der Graaf P, Stacey P, Morren D, Kohl C, Beaumont K, Coggon S, Tute M.: Novel selective inhibitors of neutral endopeptidase for the treatment of female sexual arousal disorder. Synthesis and activity of functionalized glutaramides. J Med Chem, Volume 49 (14), 2006;CACO-2;0.000014125375446227555
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896862/target=_blank>CHEMBL896862</a>;;-6.94;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000011481536214968817
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896864/target=_blank>CHEMBL896864</a>;;-7.28;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000005248074602497723
MM476445;MM476445;COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1;;419.5;2.19;;CHEMBL569185;CACO;ECACO;25;0;fromBtoA,ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039591/target=_blank>CHEMBL1039591</a>;;-4.41;Blass BE, Fensome A, Trybulski E, Magolda R, Gardell SJ, Liu K, Samuel M, Feingold I, Huselton C, Jackson CM, Djandjighian L, Ho D, Hennan J, Janusz JM.: Selective Kv1.5 blockers: development of (R)-1-(methylsulfonylamino)-3-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)-2-imidazolidinone (KVI-020/WYE-160020) as a potential treatment for atrial arrhythmia. J Med Chem, Volume 52 (21), 2009;CACO-2;0.000038904514499428046
MM476427;MM476427;CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1;;535.67;4.93;9871837;CHEMBL12106;CACO;ECACO;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656471/target=_blank>CHEMBL656471</a>;;-5.4;Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE.: Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. Bioorg Med Chem Lett, Volume 13 (6), 2003;CACO-2;0.000003981071705534969
MM476435;MM476435;CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1;;549.7;5.19;9985001;CHEMBL266628;CACO;ECACO;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL653929/target=_blank>CHEMBL653929</a>;;-5.43;Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE.: Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. Bioorg Med Chem Lett, Volume 13 (6), 2003;CACO-2;0.0000037153522909717276
MM476439;MM476439;Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1;RLMADYPUXGWZSL-UHFFFAOYSA-N;451.54;3.87;15949564;CHEMBL382773;CACO;ECACO;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862323/target=_blank>CHEMBL862323</a>;;-5.3;Geneste H, Amberg W, Backfisch G, Beyerbach A, Braje WM, Delzer J, Haupt A, Hutchins CW, King LL, Sauer DR, Unger L, Wernet W.: Synthesis and SAR of highly potent and selective dopamine D3-receptor antagonists: variations on the 1H-pyrimidin-2-one theme. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.000005011872336272725
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.8;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000001584893192461114
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3270245/target=_blank>CHEMBL3270245</a>;;-3.89;Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R.: Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines. J Med Chem, Volume 57 (7), 2014;PAMPA;0.00012882495516931337
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3370143/target=_blank>CHEMBL3370143</a>;;-3.95;Cross RM, Flanigan DL, Monastyrskyi A, LaCrue AN, SĂˇenz FE, Maignan JR, Mutka TS, White KL, Shackleford DM, Bathurst I, Fronczek FR, Wojtas L, Guida WC, Charman SA, Burrows JN, Kyle DE, Manetsch R.: Orally bioavailable 6-chloro-7-methoxy-4(1H)-quinolones efficacious against multiple stages of Plasmodium. J Med Chem, Volume 57 (21), 2014;PAMPA;0.0001122018454301963
MM471510;MM471510;CC(=O)N(C)CCc1cc(Br)c(OCCCN=c2ncn(C)c3nc[nH]c23)c(Br)c1;;540.26;3.74;135914520;CHEMBL1086155;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111419/target=_blank>CHEMBL1111419</a>;;-3.49;Wright AE, Roth GP, Hoffman JK, Divlianska DB, Pechter D, Sennett SH, GuzmĂˇn EA, Linley P, McCarthy PJ, Pitts TP, Pomponi SA, Reed JK.: Isolation, synthesis, and biological activity of aphrocallistin, an adenine-substituted bromotyramine metabolite from the Hexactinellida sponge Aphrocallistes beatrix. J Nat Prod, Volume 72 (6), 2009;PAMPA;0.0003235936569296281
MM471513;MM471513;CCCN(CCCNc1ccnc2cc(Cl)ccc12)CC1CC1;;331.89;4.81;11278987;CHEMBL1087469;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-2.96;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.0010964781961431851
MM471514;MM471514;Clc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1;;369.85;4.21;46222241;CHEMBL1088123;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-2.62;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.00239883291901949
MM471515;MM471515;COc1cccc(CNCCCNc2ccnc3cc(Cl)ccc23)c1O;;371.87;4.19;46222243;CHEMBL1088255;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-2.87;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.0013489628825916532
MM471854;MM471854;CCOC(=O)c1c(-c2cccc(OC)c2)[nH]c2cc(OC)ccc2c1=O;KWRPQBUOZRTWTK-UHFFFAOYSA-N;353.37;3.39;45103531;CHEMBL1092774;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.77;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.00016982436524617443
MM471851;MM471851;CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(OC)ccc2c1=O;LWEMFPJHVREVBZ-UHFFFAOYSA-N;357.79;4.03;46884043;CHEMBL1093726;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.02;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0009549925860214359
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-6.52;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000003019951720402019
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.75;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000001778279410038923
MM471395;MM471395;N#Cc1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;DCZNYNMIRSBGHQ-GFEQUFNTSA-N;357.36;0.4;46838482;CHEMBL1169700;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-5.7;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000019952623149688787
MM471388;MM471388;OCC1OC(Oc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O;SZBKRKVDBPBJHL-ZBRFXRBCSA-N;332.35;0.53;46838077;CHEMBL1170072;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-4.7;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000019952623149688786
MM471575;MM471575;O=C1CC(c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21;SLRIULRRADAUHV-UHFFFAOYSA-N;392.67;5.81;633805;CHEMBL117217;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.7;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000019952623149688786
MM471518;MM471518;CCN1CCCC1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;IUTRAWUFJOFGJK-FQEVSTJZSA-N;418.55;3.43;49865433;CHEMBL1221431;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228256/target=_blank>CHEMBL1228256</a>;;-4.64;Shimizu H, Tanaka S, Toki T, Yasumatsu I, Akimoto T, Morishita K, Yamasaki T, Yasukochi T, Iimura S.: Discovery of imidazo[1,2-b]pyridazine derivatives as IKKbeta inhibitors. Part 1: Hit-to-lead study and structure-activity relationship. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00002290867652767775
MM471595;MM471595;O=C(NCC1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;VDTACYBUGLTWCI-SFHVURJKSA-N;390.49;2.7;46933384;CHEMBL1222990;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-6.08;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.0000008317637711026709
MM471517;MM471517;CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;DVIFVYZZPLRXHC-UHFFFAOYSA-N;378.48;2.51;24959046;CHEMBL1223203;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228256/target=_blank>CHEMBL1228256</a>;;-4.3;Shimizu H, Tanaka S, Toki T, Yasumatsu I, Akimoto T, Morishita K, Yamasaki T, Yasukochi T, Iimura S.: Discovery of imidazo[1,2-b]pyridazine derivatives as IKKbeta inhibitors. Part 1: Hit-to-lead study and structure-activity relationship. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00005011872336272725
MM471519;MM471519;O=C(NCC1CCCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;VCULOSHGZWNQPI-IBGZPJMESA-N;404.52;3.09;46933383;CHEMBL1223289;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228256/target=_blank>CHEMBL1228256</a>;;-5.64;Shimizu H, Tanaka S, Toki T, Yasumatsu I, Akimoto T, Morishita K, Yamasaki T, Yasukochi T, Iimura S.: Discovery of imidazo[1,2-b]pyridazine derivatives as IKKbeta inhibitors. Part 1: Hit-to-lead study and structure-activity relationship. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.0000022908676527677747
MM471557;MM471557;Cc1cc(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2n1;JQMQNDGGSXZDNL-UHFFFAOYSA-N;311.77;4.84;3524522;CHEMBL1254870;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.27;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0005370317963702527
MM471523;MM471523;CCc1c(C)[nH]c2cc(OC)c(F)cc2c1=O;ZCUUVDIRRJZGFY-UHFFFAOYSA-N;235.26;2.55;49781244;CHEMBL1255728;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.72;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000019054607179632484
MM471524;MM471524;CCc1c(C)[nH]c2cc(OC)c(Cl)cc2c1=O;;251.71;3.06;49781245;CHEMBL1255729;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.24;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000057543993733715664
MM471525;MM471525;CCc1c(C)[nH]c2cc(OC)c(Br)cc2c1=O;;296.16;3.17;49781246;CHEMBL1255730;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.12;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00007585775750291836
MM471528;MM471528;COc1cc2[nH]c(C)cc(=O)c2cc1Cl;;223.66;2.5;49781464;CHEMBL1255776;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.6;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000025118864315095822
MM471531;MM471531;COc1ccc2c(=O)cc(C)[nH]c2c1;VXLZVELXYBOECH-UHFFFAOYSA-N;189.21;1.85;4250952;CHEMBL1256108;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-5.05;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00000891250938133746
MM471532;MM471532;Cc1cc(=O)c2ccccc2[nH]1;;159.19;1.84;69089;CHEMBL1256109;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-5.81;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0000015488166189124828
MM471533;MM471533;Cc1[nH]c2ccccc2c(=O)c1C1CCCCC1;;241.33;3.88;49780578;CHEMBL1256166;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.64;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00022908676527677723
MM471534;MM471534;Cc1[nH]c2ccccc2c(=O)c1-c1ccccc1;;235.29;3.5;219141;CHEMBL1256167;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.48;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000033113112148259076
MM471535;MM471535;Cc1[nH]c2ccccc2c(=O)c1Cc1ccccc1;;249.31;3.43;14661520;CHEMBL1256168;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.99;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00010232929922807536
MM472011;MM472011;OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O;;506.63;3.55;24936626;CHEMBL1257555;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261333/target=_blank>CHEMBL1261333</a>;;-6;Tasler S, Baumgartner R, Ammendola A, Schachtner J, Wieber T, Blisse M, Rath S, Zaja M, Klahn P, Quotschalla U, Ney P.: Thienopyrimidines as Î˛3-adrenoceptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 20 (20), 2010;PAMPA;0.000001
MM471521;MM471521;COc1cc2[nH]c(C)c(-c3ccccc3)c(=O)c2cc1Cl;;299.76;4.17;49781242;CHEMBL1257903;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.32;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000047863009232263804
MM471522;MM471522;COc1cc2[nH]c(C)c(-c3ccccc3)c(=O)c2cc1Br;;344.21;4.27;49781243;CHEMBL1258012;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.48;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0003311311214825911
MM471526;MM471526;COc1cc2[nH]c(C)c(C3CCCCC3)c(=O)c2cc1Cl;;305.81;4.55;49781459;CHEMBL1258132;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.2;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000630957344480193
MM471527;MM471527;COc1cc2[nH]c(C)c(Cc3ccccc3)c(=O)c2cc1Cl;;313.78;4.09;49781460;CHEMBL1258133;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.25;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0005623413251903491
MM471529;MM471529;C=C(CCCCC)c1c(C)[nH]c2cc(OC)c(Cl)cc2c1=O;;319.83;5.09;49781686;CHEMBL1258246;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.12;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0007585775750291836
MM471530;MM471530;COc1cc2[nH]c(C)c(C=CC(=O)OC(C)(C)C)c(=O)c2cc1Cl;;349.81;3.85;49781688;CHEMBL1258248;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.58;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00026302679918953814
MM471915;MM471915;Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1;YQNOQZALLOQMPY-UHFFFAOYSA-N;319.41;3.96;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.92;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.001202264434617413
MM471314;MM471314;O=c1c2cc(F)ccc2sn1-c1ccccc1;ZTQXZKHEMCRFEP-UHFFFAOYSA-N;245.28;3.19;22416235;CHEMBL1406130;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777057/target=_blank>CHEMBL1777057</a>;;-3.2;Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND.: Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. J Med Chem, Volume 54 (10), 2011;PAMPA;0.000630957344480193
MM471921;MM471921;Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccc1;SGHSEHOWYLRAPR-UHFFFAOYSA-N;306.41;4.08;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-3.22;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0006025595860743575
MM471805;MM471805;Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1;;287.34;2.16;;CHEMBL1412853;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2020308/target=_blank>CHEMBL2020308</a>;;-5.13;Khan PM, Correa RG, Divlianska DB, Peddibhotla S, Sessions EH, Magnuson G, Brown B, Suyama E, Yuan H, Mangravita-Novo A, Vicchiarelli M, Su Y, Vasile S, Smith LH, Diaz PW, Reed JC, Roth GP.: Identification of Inhibitors of NOD1-Induced Nuclear Factor-ÎşB Activation. ACS Med Chem Lett, Volume 2 (10), 2011;PAMPA;0.000007413102413009177
MM471401;MM471401;CS(=O)(=O)NCCCc1ccccc1;;213.3;1.17;1744854;CHEMBL1431050;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-4.98;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000010471285480508985
MM471401;MM471401;CS(=O)(=O)NCCCc1ccccc1;;213.3;1.17;1744854;CHEMBL1431050;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-4.98;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000010471285480508985
MM471512;MM471512;CCN(CC)CCCC(C)Nc1ccnc2cc(C(F)(F)F)ccc12;;353.43;5.18;224869;CHEMBL144539;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-2.57;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.0026915348039269166
MM471734;MM471734;CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O;QZPQTZZNNJUOLS-UHFFFAOYSA-N;242.27;2.75;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.33;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00004677351412871981
MM471998;MM471998;O=C(CCc1ccccc1)NO;HYBGBWAPFWWJRE-UHFFFAOYSA-N;165.19;1.12;4118131;CHEMBL152162;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.3;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000005011872336272725
MM471315;MM471315;Cc1ccc(C)c(-n2sc3ccc(F)cc3c2=O)c1;KVSHNLSLZGDCNM-UHFFFAOYSA-N;273.33;3.81;25181201;CHEMBL1601716;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777057/target=_blank>CHEMBL1777057</a>;;-2.9;Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND.: Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. J Med Chem, Volume 54 (10), 2011;PAMPA;0.0012589254117941675
MM472069;MM472069;COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C;;785.89;6.16;6436173;CHEMBL1617;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3386378/target=_blank>CHEMBL3386378</a>;;-8.22;Maccari G, Sanfilippo S, De Luca F, Deodato D, Casian A, Dasso Lang MC, Zamperini C, Dreassi E, Rossolini GM, Docquier JD, Botta M.: Synthesis of linear and cyclic guazatine derivatives endowed with antibacterial activity. Bioorg Med Chem Lett, Volume 24 (23), 2014;PAMPA;0.000000006025595860743569
MM471930;MM471930;c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1;;340.43;4.85;676352;CHEMBL1624459;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3270245/target=_blank>CHEMBL3270245</a>;;-3.42;Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R.: Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines. J Med Chem, Volume 57 (7), 2014;PAMPA;0.00038018939632056124
MM471408;MM471408;O=C1NC(=O)C(Cc2ccccc2)O1;;191.19;0.86;9942360;CHEMBL164450;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.61;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000024547089156850284
MM471408;MM471408;O=C1NC(=O)C(Cc2ccccc2)O1;;191.19;0.86;9942360;CHEMBL164450;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.61;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000024547089156850284
MM472012;MM472012;CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn23)C1;;440.48;4.36;53319267;CHEMBL1667935;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1695284/target=_blank>CHEMBL1695284</a>;;-3.96;Jin M, Gokhale PC, Cooke A, Foreman K, Buck E, May EW, Feng L, Bittner MA, Kadalbajoo M, Landfair D, Siu KW, Stolz KM, Werner DS, Laufer RS, Li AH, Dong H, Steinig AG, Kleinberg A, Yao Y, Pachter JA, Wild R, Mulvihill MJ.: Discovery of an Orally Efficacious Imidazo[5,1-f][1,2,4]triazine Dual Inhibitor of IGF-1R and IR. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00010964781961431851
MM471539;MM471539;NC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn23)CC1;;480.55;5.09;53316637;CHEMBL1667940;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1670386/target=_blank>CHEMBL1670386</a>;;-4.2;Jin M, Kleinberg A, Cooke A, Gokhale PC, Foreman K, Dong H, Siu KW, Bittner MA, Mulvihill KM, Yao Y, Landfair D, O'Connor M, Mak G, Pachter JA, Wild R, Rosenfeld-Franklin M, Ji Q, Mulvihill MJ.: Potent and selective cyclohexyl-derived imidazopyrazine insulin-like growth factor 1 receptor inhibitors with in vivo efficacy. Bioorg Med Chem Lett, Volume 21 (4), 2011;PAMPA;0.00006309573444801929
MM471540;MM471540;Nc1nccn2c(C3CCC(C(=O)Nc4nncs4)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12;IYHDQGNBIDQYLJ-MXVIHJGJSA-N;564.65;6.1;53323211;CHEMBL1667941;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1670386/target=_blank>CHEMBL1670386</a>;;-4.07;Jin M, Kleinberg A, Cooke A, Gokhale PC, Foreman K, Dong H, Siu KW, Bittner MA, Mulvihill KM, Yao Y, Landfair D, O'Connor M, Mak G, Pachter JA, Wild R, Rosenfeld-Franklin M, Ji Q, Mulvihill MJ.: Potent and selective cyclohexyl-derived imidazopyrazine insulin-like growth factor 1 receptor inhibitors with in vivo efficacy. Bioorg Med Chem Lett, Volume 21 (4), 2011;PAMPA;0.0000851138038202376
MM471542;MM471542;COC1CCNC1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;JXUBMUQJWOBLQL-QUCCMNQESA-N;420.52;2.32;53320812;CHEMBL1669326;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-5.19;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.000006456542290346549
MM471543;MM471543;O=C(NCC1CC(F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;FCDBCRNHJZQDCG-MSOLQXFVSA-N;408.48;2.65;53316856;CHEMBL1669329;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-4.44;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.0000363078054770101
MM471544;MM471544;CN(CC1CCCN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;AKWSIDWVFMPINB-IBGZPJMESA-N;404.52;3.04;53318177;CHEMBL1669330;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-5.21;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.000006165950018614822
MM471545;MM471545;CCN(CC1CC(F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;TWEYJMZZQBJMDD-UXHICEINSA-N;436.54;3.38;53324309;CHEMBL1669332;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-4.38;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.00004168693834703355
MM471546;MM471546;O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1ccc(Cl)cc1)CC1CC(F)CN1;JHAQDACUOASJFN-RPBOFIJWSA-N;533.05;5.21;51003477;CHEMBL1669336;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-4.41;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.000038904514499428046
MM471547;MM471547;O=C(O)CN(CC1CC(F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1;FERXNRXQECFJAW-MOPGFXCFSA-N;466.52;2.45;53322965;CHEMBL1669339;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-4.85;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.000014125375446227555
MM471548;MM471548;O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)CC1CC(F)CN1;FCIZALUMQYUBST-UXHICEINSA-N;452.53;2.35;53324797;CHEMBL1669340;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1671203/target=_blank>CHEMBL1671203</a>;;-4.82;Shimizu H, Yasumatsu I, Hamada T, Yoneda Y, Yamasaki T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 2: improvement of potency in vitro and in vivo. Bioorg Med Chem Lett, Volume 21 (3), 2011;PAMPA;0.000015135612484362071
MM471550;MM471550;Cc1cc(NC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2n1;XGJCNQIEHUPXTE-UHFFFAOYSA-N;325.8;5.15;9949224;CHEMBL1687983;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.58;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00026302679918953814
MM471552;MM471552;CCc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1;HNGJNHNCKIZJCK-UHFFFAOYSA-N;305.38;4.75;9948446;CHEMBL1687984;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.27;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0005370317963702527
MM471553;MM471553;Cc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1;HPZZLUMHLOCFLV-UHFFFAOYSA-N;291.35;4.5;16085874;CHEMBL1687985;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.17;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0006760829753919819
MM471554;MM471554;Cc1cc(NC(=O)Nc2cccc(Cl)c2)c2ccccc2n1;BWCYDFBYHRCCKX-UHFFFAOYSA-N;311.77;4.84;4536829;CHEMBL1687986;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.25;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0005623413251903491
MM471555;MM471555;Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1;ADMPDKDPAUHBGP-UHFFFAOYSA-N;346.22;5.49;4673551;CHEMBL1687987;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.71;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00019498445997580456
MM471556;MM471556;Cc1cc(NC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2n1;SZPJCVSCONGCGU-UHFFFAOYSA-N;346.22;5.49;16085904;CHEMBL1687988;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-5.22;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.000006025595860743581
MM471558;MM471558;Cc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1;CVSOPPYMGJDQET-UHFFFAOYSA-N;379.77;5.86;53319754;CHEMBL1687990;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-4.2;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00006309573444801929
MM471559;MM471559;Cc1cc(NC(=O)Nc2ccccc2F)c2ccccc2n1;NCDCHPMCNVQSPX-UHFFFAOYSA-N;295.32;4.33;5052662;CHEMBL1687991;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.09;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0008128305161640995
MM471560;MM471560;Cc1cc(NC(=O)Nc2ccc(F)cc2)c2ccccc2n1;LNIHAMGNOIKRMR-UHFFFAOYSA-N;295.32;4.33;4067480;CHEMBL1687993;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.1;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0007943282347242813
MM471561;MM471561;Cc1cc(NC(=O)Nc2ccc(F)cc2F)c2ccccc2n1;CPGURSRCDYMDNZ-UHFFFAOYSA-N;313.31;4.47;16085890;CHEMBL1687994;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.19;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0006456542290346556
MM471562;MM471562;Cc1cc(NC(=O)Nc2cc(F)ccc2F)c2ccccc2n1;ZFPLGIGDAMVSQN-UHFFFAOYSA-N;313.31;4.47;16085851;CHEMBL1687995;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.27;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0005370317963702527
MM471563;MM471563;Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc2n1;PQDQXZBTLSPWDP-UHFFFAOYSA-N;313.31;4.47;16085852;CHEMBL1687996;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.32;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00047863009232263854
MM471564;MM471564;COc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1F;IYNBUUHJWNFIIW-UHFFFAOYSA-N;325.34;4.33;16085892;CHEMBL1687998;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-4.3;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00005011872336272725
MM471565;MM471565;Cc1cccc(NC(=O)Nc2cc(C)nc3ccccc23)c1;DOWRGPZCQNQNQM-UHFFFAOYSA-N;291.35;4.5;53319755;CHEMBL1687999;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-5.4;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.000003981071705534969
MM472013;MM472013;Nc1ncnn2c(C3CC(N4CCN(C=O)CC4)C3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12;;522.59;3.75;53319892;CHEMBL1688361;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1695284/target=_blank>CHEMBL1695284</a>;;-3.98;Jin M, Gokhale PC, Cooke A, Foreman K, Buck E, May EW, Feng L, Bittner MA, Kadalbajoo M, Landfair D, Siu KW, Stolz KM, Werner DS, Laufer RS, Li AH, Dong H, Steinig AG, Kleinberg A, Yao Y, Pachter JA, Wild R, Mulvihill MJ.: Discovery of an Orally Efficacious Imidazo[5,1-f][1,2,4]triazine Dual Inhibitor of IGF-1R and IR. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00010471285480508996
MM472014;MM472014;CN1CCN(C2CC(c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)ncnn34)C2)CC1;;508.61;4.22;11649146;CHEMBL1688363;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1695284/target=_blank>CHEMBL1695284</a>;;-4.17;Jin M, Gokhale PC, Cooke A, Foreman K, Buck E, May EW, Feng L, Bittner MA, Kadalbajoo M, Landfair D, Siu KW, Stolz KM, Werner DS, Laufer RS, Li AH, Dong H, Steinig AG, Kleinberg A, Yao Y, Pachter JA, Wild R, Mulvihill MJ.: Discovery of an Orally Efficacious Imidazo[5,1-f][1,2,4]triazine Dual Inhibitor of IGF-1R and IR. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.00006760829753919819
MM471312;MM471312;CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1;LSWCOOVGYNLMFY-UHFFFAOYSA-N;283.4;4.35;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777057/target=_blank>CHEMBL1777057</a>;;-2.8;Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND.: Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. J Med Chem, Volume 54 (10), 2011;PAMPA;0.001584893192461114
MM471313;MM471313;Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1;GRGDWLDSVPJEJU-UHFFFAOYSA-N;273.33;3.81;1510389;CHEMBL1725120;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777057/target=_blank>CHEMBL1777057</a>;;-2.9;Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND.: Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. J Med Chem, Volume 54 (10), 2011;PAMPA;0.0012589254117941675
Cephalexin;MM00721;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1;ZAIPMKNFIOOWCQ-UHFFFAOYSA-N;347.4;0.44;27447;CHEMBL1727;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-7.82;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000000015135612484362072
MM471568;MM471568;CC(Cn1ncc2c(Nc3cccc(Cl)c3)ncnc21)c1ccccc1;XFCBZNMZGGDLOU-UHFFFAOYSA-N;363.85;5.03;54585879;CHEMBL1775034;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-4.87;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000013489628825916533
MM471572;MM471572;ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1;;495.05;4.97;52951665;CHEMBL1775035;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-5;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.00001
MM471571;MM471571;Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;;529.5;5.63;52951664;CHEMBL1775036;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-5.02;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000009549925860214369
MM471570;MM471570;ClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1;NBRVSSMSYRPVCE-UHFFFAOYSA-N;509.08;4.84;52951546;CHEMBL1775039;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-5.04;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000009120108393559096
MM471567;MM471567;Clc1cccc(Nc2nc(N3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;OTWMXTGUDMPDEI-UHFFFAOYSA-N;469.38;5.04;52951432;CHEMBL1775041;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-4.83;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000014791083881682072
MM471574;MM471574;OCCNc1nc(NCCc2ccccc2)c2cnn(C=Cc3ccccc3)c2n1;LAOYAWHHLUVMFT-QINSGFPZSA-N;400.49;3.51;52951544;CHEMBL1775042;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-5.59;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.0000025703957827688647
MM471573;MM471573;Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1;LHXWTIIFWARQLP-UHFFFAOYSA-N;399.29;4.47;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-5.27;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000005370317963702533
MM471802;MM471802;O=P(O)(O)CCc1ccccc1;BFDYSJCMAFSRDH-UHFFFAOYSA-N;186.15;1.41;78404;CHEMBL1801643;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-7.03;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000009332543007969905
MM471594;MM471594;O=c1c2c([nH]c3ccc(Cl)cc13)CCCC2;STQOKXJKHUNULH-UHFFFAOYSA-N;233.7;3.06;13999807;CHEMBL1802644;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.24;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000057543993733715664
MM471576;MM471576;COc1ccc2c(=O)c3c([nH]c2c1)CCC3;XRHIRCKOKLQWFR-UHFFFAOYSA-N;215.25;2.03;53362912;CHEMBL1802874;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.96;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000010964781961431852
MM471577;MM471577;COc1ccc2c(=O)c3c([nH]c2c1)CCCC3;LSVXWLDSOHBOOX-UHFFFAOYSA-N;229.28;2.42;56676627;CHEMBL1802875;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.6;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000025118864315095822
MM471578;MM471578;COc1ccc2c(=O)c3c([nH]c2c1)CCCCC3;QXUXBOSZPNMVDU-UHFFFAOYSA-N;243.31;2.81;53362855;CHEMBL1802876;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.41;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000038904514499428046
MM471579;MM471579;COc1ccc2c(=O)c3c([nH]c2c1)CCCCCC3;YXOCXGPUHWAIKT-UHFFFAOYSA-N;257.33;3.2;53362916;CHEMBL1802877;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.14;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00007244359600749906
MM471580;MM471580;O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCC2;WFMYOWVLTUNEOK-UHFFFAOYSA-N;253.22;3.04;53363018;CHEMBL1802878;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.22;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000060255958607435806
MM471581;MM471581;O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCC2;HMGHQUBMNPHEHV-UHFFFAOYSA-N;267.25;3.43;53363019;CHEMBL1802879;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.14;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00007244359600749906
MM471582;MM471582;O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCC2;WTAYGPWOLMJSHX-UHFFFAOYSA-N;281.28;3.82;29270;CHEMBL1802880;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-3.88;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00013182567385564074
MM471583;MM471583;O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCCC2;LOHSFVWYARXTIS-UHFFFAOYSA-N;295.3;4.21;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-3.6;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00025118864315095795
MM471585;MM471585;COc1cccc2c(=O)c3c([nH]c12)CCCC3;DRTNPMJEVFCBHD-UHFFFAOYSA-N;229.28;2.42;56683290;CHEMBL1802882;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.8;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001584893192461114
MM471586;MM471586;COc1ccc2[nH]c3c(c(=O)c2c1)CCCC3;NAKOPQZYTOAWQJ-UHFFFAOYSA-N;229.28;2.42;349164;CHEMBL1802883;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.8;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001584893192461114
MM471587;MM471587;COc1cccc2[nH]c3c(c(=O)c12)CCCC3;YCJXMWQCDPTWNB-UHFFFAOYSA-N;229.28;2.42;53363021;CHEMBL1802884;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.77;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001698243652461746
MM471588;MM471588;Cc1cccc2c(=O)c3c([nH]c12)CCCC3;BVXFTEWGRDIUJD-UHFFFAOYSA-N;213.28;2.72;56669808;CHEMBL1802885;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.59;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000025703957827688645
MM471589;MM471589;Cc1ccc2c(=O)c3c([nH]c2c1)CCCC3;FWDFPYDVWVFYKM-UHFFFAOYSA-N;213.28;2.72;56669809;CHEMBL1802886;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.57;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00002691534803926914
MM471590;MM471590;Cc1ccc2[nH]c3c(c(=O)c2c1)CCCC3;FFRHGRTZMLXUMO-UHFFFAOYSA-N;213.28;2.72;14148570;CHEMBL1802887;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.72;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000019054607179632484
MM471591;MM471591;Cc1cccc2[nH]c3c(c(=O)c12)CCCC3;IPPASRLNICEBAG-UHFFFAOYSA-N;213.28;2.72;53363022;CHEMBL1802888;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.06;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00008709635899560814
MM471592;MM471592;O=c1c2c([nH]c3c(Cl)cccc13)CCCC2;ZRAIXTUKQRXQBM-UHFFFAOYSA-N;233.7;3.06;56662921;CHEMBL1802889;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-3.97;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00010715193052376059
MM471511;MM471511;CCN(CC)CCCC(C)Nc1ccnc2cc(Oc3ccccc3)ccc12;;377.53;5.95;224742;CHEMBL180671;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-2.73;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.0018620871366628676
MM471596;MM471596;O=C(NCC1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F;XYEYHGKCPQJHPX-INIZCTEOSA-N;408.48;2.84;56663214;CHEMBL1807608;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.72;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000019054607179632484
MM471597;MM471597;O=C(NCC1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1Cl;PLRJTOPQRBZHFY-INIZCTEOSA-N;424.94;3.35;56673590;CHEMBL1807610;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.85;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000014125375446227555
MM471598;MM471598;CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)nc1;LTSGHDUZMWKTJB-UHFFFAOYSA-N;379.47;1.9;56673591;CHEMBL1807611;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.85;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000014125375446227555
MM471599;MM471599;O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)nc1;RTPQNRJJDVLYPV-UHFFFAOYSA-N;405.51;2.44;56663215;CHEMBL1807612;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.96;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000010964781961431852
MM471600;MM471600;CSCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1;IAHJEADTZSOQLR-CVEARBPZSA-N;460.55;3.13;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.4;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000039810717055349695
MM471601;MM471601;O=C(NCC1CC(F)CN1)c1ccc(-c2cnc3ccc(NCCCF)nn23)cc1F;WCGKVUGNISNLJH-CABCVRRESA-N;432.45;2.74;56676914;CHEMBL1807622;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.48;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.000033113112148259076
MM471602;MM471602;O=C(NCC1CC(F)CN1)c1ccc(-c2cnc3ccc(NCCCCCF)nn23)cc1F;HAADVGFSSKITLQ-SJORKVTESA-N;460.5;3.52;56673592;CHEMBL1807624;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1809899/target=_blank>CHEMBL1809899</a>;;-4.43;Shimizu H, Yamasaki T, Yoneda Y, Muro F, Hamada T, Yasukochi T, Tanaka S, Toki T, Yokoyama M, Morishita K, Iimura S.: Discovery of imidazo[1,2-b]pyridazines as IKKÎ˛ inhibitors. Part 3: exploration of effective compounds in arthritis models. Bioorg Med Chem Lett, Volume 21 (15), 2011;PAMPA;0.00003715352290971728
MM471603;MM471603;Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1;GCSDBTCZHROCLZ-GOSISDBHSA-N;383.9;5.14;53380924;CHEMBL1808901;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1810108/target=_blank>CHEMBL1810108</a>;;-4.82;Weiss JM, Jimenez HN, Li G, April M, Uberti MA, Bacolod MD, Brodbeck RM, Doller D.: 6-Aryl-3-pyrrolidinylpyridines as mGlu5 receptor negative allosteric modulators. Bioorg Med Chem Lett, Volume 21 (16), 2011;PAMPA;0.000015135612484362071
MM471604;MM471604;CN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1;;385.47;3.93;46869326;CHEMBL1830042;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1833198/target=_blank>CHEMBL1833198</a>;;-5.31;Lu K, Jiang Y, Chen B, Eldemenky EM, Ma G, Packiarajan M, Chandrasena G, White AD, Jones KA, Li B, Hong SP.: Strategies to lower the Pgp efflux liability in a series of potent indole azetidine MCHR1 antagonists. Bioorg Med Chem Lett, Volume 21 (18), 2011;PAMPA;0.000004897788193684467
MM471605;MM471605;COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1;BGDNFVNBVKOWAX-UHFFFAOYSA-N;403.48;5.22;56595007;CHEMBL1834707;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471606;MM471606;COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12;BPOAUWBFJOUOKG-UHFFFAOYSA-N;474.58;5.83;56595008;CHEMBL1834708;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471607;MM471607;c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1;IEMBQFCUMBJOEI-UHFFFAOYSA-N;427.5;5.35;56657922;CHEMBL1834709;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471608;MM471608;COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)ccnc2c1;XGEIVJJDAKGRLA-UHFFFAOYSA-N;403.48;5.22;56595010;CHEMBL1834710;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471609;MM471609;Fc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1;RFWBCMIHMRCBCF-UHFFFAOYSA-N;391.45;5.35;56595011;CHEMBL1834711;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471610;MM471610;COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(Cl)cc3)ccc12;SHCCOLVWBRCRBD-UHFFFAOYSA-N;465.96;6.42;56595012;CHEMBL1834712;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471611;MM471611;COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12;IGPDNXFHIVFNAJ-UHFFFAOYSA-N;449.5;5.91;56595141;CHEMBL1834713;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471612;MM471612;COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12;AVJAAXINKHZLGT-UHFFFAOYSA-N;431.51;5.77;56595142;CHEMBL1834714;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471613;MM471613;COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1;ZMRYSWOSFHVMQZ-UHFFFAOYSA-N;403.48;5.22;56595143;CHEMBL1834715;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471614;MM471614;CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1;RCKMFSJLMAJGGG-UHFFFAOYSA-N;416.53;5.28;56595144;CHEMBL1834716;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471615;MM471615;COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O;BXYAHDTWWYCEEF-UHFFFAOYSA-N;485.63;6.63;56595145;CHEMBL1834759;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471616;MM471616;COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1;VZAORDHRWQXOKK-UHFFFAOYSA-N;461.54;5.78;56595146;CHEMBL1834760;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471617;MM471617;Clc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1;KDIBZFAVIJOCTM-UHFFFAOYSA-N;461.95;6;56657926;CHEMBL1834761;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471618;MM471618;COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1;ZNPXRAIQHVQTFF-UHFFFAOYSA-N;459.55;5.34;56595282;CHEMBL1834762;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471619;MM471619;COc1ccccc1Oc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1;HNIIHQVJOZGRCP-UHFFFAOYSA-N;457.53;5.36;56668312;CHEMBL1834763;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471620;MM471620;COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1;PMLUMEIQOLGEAB-UHFFFAOYSA-N;457.53;5.36;56664893;CHEMBL1834764;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471621;MM471621;COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1;ZXMXSYGRUYATLC-UHFFFAOYSA-N;461.54;5.78;56593658;CHEMBL1834765;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471622;MM471622;Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1;UEWQAJBUMUNJRZ-UHFFFAOYSA-N;445.49;5.49;56661450;CHEMBL1834766;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471623;MM471623;COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O;HEUQEMNEAFXENH-UHFFFAOYSA-N;463.97;5.99;56593662;CHEMBL1834767;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471624;MM471624;Clc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1;IVHAGHYALPYDPQ-UHFFFAOYSA-N;407.9;5.87;56593664;CHEMBL1834768;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837545/target=_blank>CHEMBL1837545</a>;;-3.5;Hwang JY, Kawasuji T, Lowes DJ, Clark JA, Connelly MC, Zhu F, Guiguemde WA, Sigal MS, Wilson EB, Derisi JL, Guy RK.: Synthesis and evaluation of 7-substituted 4-aminoquinoline analogues for antimalarial activity. J Med Chem, Volume 54 (20), 2011;PAMPA;0.00031622776601683794
MM471890;MM471890;O=c1[nH]c2cc(Br)ccc2c2nc(-c3ccccc3Cl)[nH]c12;;374.63;4.49;56834936;CHEMBL1934810;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2389921/target=_blank>CHEMBL2389921</a>;;-4.59;Shiro T, Kakiguchi K, Takahashi H, Nagata H, Tobe M.: 7-Phenyl-imidazoquinolin-4(5H)-one derivatives as selective and orally available mPGES-1 inhibitors. Bioorg Med Chem, Volume 21 (11), 2013;PAMPA;0.000025703957827688645
MM471956;MM471956;CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O;;380.44;3.76;;CHEMBL1958320;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.74;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.000018197008586099827
MM471841;MM471841;O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1;YRDBYJNFZJBXNY-UHFFFAOYSA-N;534.7;5.65;19958773;CHEMBL1962378;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2160416/target=_blank>CHEMBL2160416</a>;;-5.64;Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of antimalarial propafenone analogues. J Med Chem, Volume 55 (13), 2012;PAMPA;0.0000022908676527677747
MM471843;MM471843;O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1;ZHUPKALTWVLYNU-UHFFFAOYSA-N;443.59;5.12;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2160416/target=_blank>CHEMBL2160416</a>;;-3.31;Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of antimalarial propafenone analogues. J Med Chem, Volume 55 (13), 2012;PAMPA;0.0004897788193684461
MM471842;MM471842;O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1;KTGYQSLCEGJTLM-UHFFFAOYSA-N;552.69;5.79;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2160416/target=_blank>CHEMBL2160416</a>;;-6.1;Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of antimalarial propafenone analogues. J Med Chem, Volume 55 (13), 2012;PAMPA;0.0000007943282347242822
MM472034;MM472034;COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C;FKRSSPOQAMALKA-CUPIEXAXSA-N;738.89;6.22;25154714;CHEMBL2023898;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.3;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00005011872336272725
MM472159;MM472159;CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c1;;356.45;3.12;46866596;CHEMBL2035455;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4021476/target=_blank>CHEMBL4021476</a>;;-4.61;Nishida H, Arikawa Y, Hirase K, Imaeda T, Inatomi N, Hori Y, Matsukawa J, Fujioka Y, Hamada T, Iida M, Nishitani M, Imanishi A, Fukui H, Itoh F, Kajino M.: Identification of a novel fluoropyrrole derivative as a potassium-competitive acid blocker with long duration of action. Bioorg Med Chem, Volume 25 (13), 2017;PAMPA;0.000024547089156850286
MM471460;MM471460;CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12;RASMIZWADITSSW-NXEQSAOGSA-N;512.8;7.56;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315699/target=_blank>CHEMBL4315699</a>;;-5.34;BorkovĂˇ L, Frydrych I, JakubcovĂˇ N, AdĂˇmek R, LiĹˇkovĂˇ B, GurskĂˇ S, MedvedĂ­kovĂˇ M, HajdĂşch M, Urban M.: Synthesis and biological evaluation of triterpenoid thiazoles derived from betulonic acid, dihydrobetulonic acid, and ursonic acid. Eur J Med Chem, Volume 185, 2020;PAMPA;0.000004570881896148752
MM472015;MM472015;O=C(OC1CCC(c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1;;519.55;5.03;46174937;CHEMBL2063115;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2065553/target=_blank>CHEMBL2065553</a>;;-4.06;Luo G, Chen L, Conway CM, Denton R, Keavy D, Gulianello M, Huang Y, Kostich W, Lentz KA, Mercer SE, Schartman R, Signor L, Browning M, Macor JE, Dubowchik GM.: Discovery of BMS-846372, a Potent and Orally Active Human CGRP Receptor Antagonist for the Treatment of Migraine. ACS Med Chem Lett, Volume 3 (4), 2012;PAMPA;0.00008709635899560814
MM471333;MM471333;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1;GYRJMFJIIQWJSF-UHFFFAOYSA-N;312.42;5.68;20222540;CHEMBL2070860;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000001
MM471334;MM471334;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1;XECLBYVJWQYBLT-UHFFFAOYSA-N;346.86;6.33;70690978;CHEMBL2070861;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.03;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000009332543007969905
MM471332;MM471332;COc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1;XUEXVGQESDMUCX-UHFFFAOYSA-N;342.44;5.69;70697216;CHEMBL2070862;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.1;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000007943282347242822
MM471331;MM471331;Cc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1;ZSRRDAVCCVHDTL-UHFFFAOYSA-N;326.44;5.99;70682577;CHEMBL2070863;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.34;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000045708818961487516
MM471329;MM471329;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(N(C)C)cc1;ODVYIAMUSCZGRO-UHFFFAOYSA-N;355.49;5.74;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.88;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000013182567385564074
MM471328;MM471328;Cc1[nH]c2ccccc2c1C(C)Nc1ccccc1;DDGANMJHQGZTFA-UHFFFAOYSA-N;250.35;4.65;70690979;CHEMBL2070866;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.4;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000003981071705534969
MM471327;MM471327;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc2ccccc2c1;QOAYZHCBPQVSGD-UHFFFAOYSA-N;362.48;6.83;70690980;CHEMBL2070867;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.3;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000005011872336272725
MM471325;MM471325;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(CCCO)cc1;KAOODWWVZHYMNZ-UHFFFAOYSA-N;370.5;5.6;70682579;CHEMBL2070868;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.83;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000001479108388168207
MM471326;MM471326;Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1Cl;KKYPVDWXGFTXDX-UHFFFAOYSA-N;346.86;6.33;70688890;CHEMBL2070869;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.41;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000003890451449942805
MM471324;MM471324;Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl;FYALZEQZMVNQCR-UHFFFAOYSA-N;381.31;6.98;66550229;CHEMBL2070870;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.24;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000005754399373371567
MM471323;MM471323;COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1;NMSSLXZRBIVVTN-UHFFFAOYSA-N;376.89;6.34;70684663;CHEMBL2070871;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.3;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000005011872336272725
MM471322;MM471322;Cc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1;WGMLMTFVAKEION-UHFFFAOYSA-N;360.89;6.64;70690981;CHEMBL2070872;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.45;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000003548133892335753
MM471320;MM471320;Cc1[nH]c2ccccc2c1C(Nc1ccc(N(C)C)cc1)c1ccccc1Cl;HIZIBVCJGAJFLN-UHFFFAOYSA-N;389.93;6.4;70684664;CHEMBL2070873;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-7.28;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000005248074602497723
MM471318;MM471318;COc1ccccc1NC(c1ccccc1Cl)c1c(C)[nH]c2ccccc12;WYOHPJDZAQURHE-UHFFFAOYSA-N;376.89;6.34;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.22;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000006025595860743581
MM471319;MM471319;Cn1cc(C(Nc2ccccc2)c2ccccc2Cl)c2ccccc21;YRXMYKUYMUGZIR-UHFFFAOYSA-N;346.86;6.03;70688891;CHEMBL2070877;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.58;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000026302679918953816
MM471316;MM471316;Clc1ccccc1C(Nc1ccccc1)c1c[nH]c2ccccc12;QACDMNBMSITDOR-UHFFFAOYSA-N;332.83;6.02;70695167;CHEMBL2070878;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.51;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000003090295432513592
MM471317;MM471317;Cc1[nH]c2ccccc2c1C(Sc1ccccc1)c1ccccc1Cl;YUPCEFFCHQWZDR-UHFFFAOYSA-N;363.91;7.01;70682580;CHEMBL2070879;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073150/target=_blank>CHEMBL2073150</a>;;-6.89;Nandhikonda P, Lynt WZ, McCallum MM, Ara T, Baranowski AM, Yuan NY, Pearson D, Bikle DD, Guy RK, Arnold LA.: Discovery of the first irreversible small molecule inhibitors of the interaction between the vitamin D receptor and coactivators. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000012882495516931348
MM471804;MM471804;O=C(O)C1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O;SMIZKRHOEQTUGE-LURJTMIESA-N;374.63;2.59;11660780;CHEMBL210597;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868184/target=_blank>CHEMBL868184</a>;;-7.7;Gopalsamy A, Chopra R, Lim K, Ciszewski G, Shi M, Curran KJ, Sukits SF, Svenson K, Bard J, Ellingboe JW, Agarwal A, Krishnamurthy G, Howe AY, Orlowski M, Feld B, O'Connell J, Mansour TS.: Discovery of proline sulfonamides as potent and selective hepatitis C virus NS5b polymerase inhibitors. Evidence for a new NS5b polymerase binding site. J Med Chem, Volume 49 (11), 2006;PAMPA;0.000000019952623149688786
MM472019;MM472019;c1cnc2c(c1)CC1(CN3CCC1CC3)O2;OCKIPDMKGPYYJS-ZDUSSCGKSA-N;216.28;1.48;9794392;CHEMBL2151437;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-4.29;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.00005128613839913648
MM471846;MM471846;COc1cc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(C(=O)OCCCN3CCOCC3)c(=O)c2cc1F;;532.57;5.01;57522688;CHEMBL2170866;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.06;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0008709635899560805
MM471845;MM471845;COc1cc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(C(=O)OCCO)c(=O)c2cc1F;ZNUGFQFCUNUYJO-UHFFFAOYSA-N;449.43;4.28;57522807;CHEMBL2170872;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.21;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0006165950018614823
MM471850;MM471850;CCOC(=O)c1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(OC)c(F)cc2c1=O;ZFKZCGYBLXYLJA-UHFFFAOYSA-N;433.44;5.31;71460675;CHEMBL2170884;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.25;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0005623413251903491
MM471849;MM471849;CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(OC)c(F)cc2c1=O;ZIRLMVDCUSOULK-UHFFFAOYSA-N;375.78;4.17;60201275;CHEMBL2170887;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.39;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0004073802778041126
MM471848;MM471848;CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2cc(OC)c(F)cc2c1=O;SUXJWGAAWOVYLH-UHFFFAOYSA-N;420.23;4.28;71458863;CHEMBL2170888;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.17;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0006760829753919819
MM471847;MM471847;CCOC(=O)c1c(-c2cc(F)cc(OC)c2)[nH]c2cc(OC)c(F)cc2c1=O;WDRQAWOIGOJIIL-UHFFFAOYSA-N;389.35;3.67;71455209;CHEMBL2170889;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.64;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.00022908676527677723
MM471844;MM471844;CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2;;425.53;4.13;53362052;CHEMBL2170943;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2174109/target=_blank>CHEMBL2174109</a>;;-3.63;Preuss J, Maloney P, Peddibhotla S, Hedrick MP, Hershberger P, Gosalia P, Milewski M, Li YL, Sugarman E, Hood B, Suyama E, Nguyen K, Vasile S, Sergienko E, Mangravita-Novo A, Vicchiarelli M, McAnally D, Smith LH, Roth GP, Diwan J, Chung TD, Jortzik E, Rahlfs S, Becker K, Pinkerton AB, Bode L.: Discovery of a Plasmodium falciparum glucose-6-phosphate dehydrogenase 6-phosphogluconolactonase inhibitor (R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide (ML276) that reduces parasite growth in vitro. J Med Chem, Volume 55 (16), 2012;PAMPA;0.00023442288153199226
MM471856;MM471856;CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O;OEVZQVIGGVNLLJ-UHFFFAOYSA-N;399.45;5.05;71462396;CHEMBL2171078;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-2.54;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0028840315031266055
MM471855;MM471855;CCOC(=O)c1c(-c2cccc(OCC)c2)[nH]c2cc(OC)ccc2c1=O;OKRMQSDORUSWSS-UHFFFAOYSA-N;367.4;3.78;71460686;CHEMBL2171079;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.59;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0002570395782768865
MM471853;MM471853;CCCOc1cccc(-c2[nH]c3cc(OC)ccc3c(=O)c2C(=O)OCC)c1;HLZLABVDBYMCKV-UHFFFAOYSA-N;381.43;4.17;71457014;CHEMBL2171080;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.47;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0003388441561392024
MM471852;MM471852;CCOC(=O)c1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O;PZODNGYXJBSPAW-UHFFFAOYSA-N;415.45;5.17;71455224;CHEMBL2171085;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-3.12;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0007585775750291836
MM472016;MM472016;NC1c2cccnc2C(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F;;534.57;4.49;51049968;CHEMBL2178422;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183293/target=_blank>CHEMBL2183293</a>;;-4.49;Luo G, Chen L, Conway CM, Denton R, Keavy D, Signor L, Kostich W, Lentz KA, Santone KS, Schartman R, Browning M, Tong G, Houston JG, Houston JG, Dubowchik GM, Macor JE.: Discovery of (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (BMS-927711): an oral calcitonin gene-related peptide (CGRP) antagonist in clinical trials for treating migraine. J Med Chem, Volume 55 (23), 2012;PAMPA;0.00003235936569296281
MM471352;MM471352;O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCC5)sc4c3)c2)ccc1Cl;SKQGZCVEAKVCCM-UHFFFAOYSA-N;465.96;6.39;53390675;CHEMBL2179627;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.4;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000003981071705534969
MM471351;MM471351;CC(C)Cn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O;FTYLVJNMIZIOOL-UHFFFAOYSA-N;467.97;6.32;53390605;CHEMBL2179628;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.00001
MM471350;MM471350;O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl;RBQZSTHTHNKFHW-UHFFFAOYSA-N;451.93;6;53390677;CHEMBL2179629;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000003162277660168379
MM471349;MM471349;CC(C)CCn1sc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2c1=O;JUSYYLGFTXAHLX-UHFFFAOYSA-N;482;6.71;53390604;CHEMBL2179630;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-7.5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.00000003162277660168379
MM471348;MM471348;COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1;BUZSAAKSFZMGDU-UHFFFAOYSA-N;457.53;5.54;66799669;CHEMBL2179631;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.6;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000025118864315095823
MM471347;MM471347;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1O;HLQQHKJXQSBRLN-UHFFFAOYSA-N;443.5;5.23;53390433;CHEMBL2179632;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-6.5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000003162277660168379
MM471346;MM471346;COc1cc(C(=O)O)cc(OC)c1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1;OIEJBPSIAOJISX-UHFFFAOYSA-N;487.55;5.55;53390432;CHEMBL2179633;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000003162277660168379
MM471345;MM471345;O=C(O)c1ccc(Cl)c(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1;WLNNHBHTIDYGLP-UHFFFAOYSA-N;461.95;6.18;53390517;CHEMBL2179634;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.9;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000012589254117941661
MM471344;MM471344;O=C(O)c1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c(Cl)c1;PVRNAOFIVADFMO-UHFFFAOYSA-N;461.95;6.18;53390518;CHEMBL2179635;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-6.5;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000003162277660168379
MM471343;MM471343;Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1;WXJPZVBSFWJYDQ-UHFFFAOYSA-N;441.53;5.84;53390519;CHEMBL2179636;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.8;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000001584893192461114
MM471342;MM471342;O=C(O)c1cc(F)cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c1;JHBVDFXAWLGDRG-UHFFFAOYSA-N;445.49;5.67;53390520;CHEMBL2179637;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-6;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000001
MM471341;MM471341;COc1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)cc1C(=O)O;REJFICNMUKYPKE-UHFFFAOYSA-N;457.53;5.54;53390521;CHEMBL2179638;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.6;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000025118864315095823
MM471340;MM471340;O=C1c2ccc(OCc3cccc(-c4ccccc4)c3)cc2CN1C1CCCC1;POPKTGVNWBKZTD-UHFFFAOYSA-N;383.49;5.83;53390601;CHEMBL2179639;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-6.9;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.00000012589254117941662
MM471339;MM471339;Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(=O)n(C4CCCC4)sc3c2)c1;VUMIBIDABVTRIS-UHFFFAOYSA-N;459.57;6.43;53390680;CHEMBL2179642;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.4;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000003981071705534969
MM471337;MM471337;O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1F;GVYAOWRIIRTALC-UHFFFAOYSA-N;463.53;6.26;53390753;CHEMBL2179644;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.4;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.000003981071705534969
MM471336;MM471336;CN(C)C(=O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl;UXFVICYNSDZOSR-UHFFFAOYSA-N;507.06;6.78;53390837;CHEMBL2179645;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.7;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000019952623149688787
MM471335;MM471335;O=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl;PPCUNFCLHSRGJB-UHFFFAOYSA-N;431.92;6.27;66799514;CHEMBL2179646;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2184420/target=_blank>CHEMBL2184420</a>;;-5.7;Sidique S, Dhanya RP, Sheffler DJ, Nickols HH, Yang L, Dahl R, Mangravita-Novo A, Smith LH, D'Souza MS, Semenova S, Conn PJ, Markou A, Cosford ND.: Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem, Volume 55 (22), 2012;PAMPA;0.0000019952623149688787
MM472021;MM472021;O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1(F)CC2;WAKWRGXSRGAPEP-UHFFFAOYSA-N;362.45;4.1;71567118;CHEMBL2332467;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-4.42;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.000038018939632056124
MM472022;MM472022;CC(=O)NCc1cccc(-c2cc(=O)n(CC3CN4CCC3CC4)c3ccccc23)c1;UJGOADHVWOJKPW-UHFFFAOYSA-N;415.54;3.65;71566983;CHEMBL2332468;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-7;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.0000001
MM472020;MM472020;O=c1cc(-c2cccc3[nH]ccc23)c2ccccc2n1CC1CN2CCC1CC2;IOTQYEJCFAERLM-UHFFFAOYSA-N;383.5;4.49;71566981;CHEMBL2332470;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-4.4;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.000039810717055349695
MM472017;MM472017;O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1CC2;GIVLVDCIMORORF-UHFFFAOYSA-N;344.46;4.01;71566844;CHEMBL2332476;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-4.05;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.00008912509381337459
MM472018;MM472018;O=c1cc(-c2ccccc2)c2ccccc2n1CC1CNCCO1;NCANIKGDAMBPHY-UHFFFAOYSA-N;320.39;2.66;71566843;CHEMBL2332477;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2340857/target=_blank>CHEMBL2340857</a>;;-4.26;McDonald IM, Mate RA, Zusi FC, Huang H, Post-Munson DJ, Ferrante MA, Gallagher L, Bertekap RL, Knox RJ, Robertson BJ, Harden DG, Morgan DG, Lodge NJ, Dworetzky SI, Olson RE, Macor JE.: Discovery of a novel series of quinolone Î±7 nicotinic acetylcholine receptor agonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.00005495408738576248
MM471727;MM471727;Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12;YOZBGTLTNGAVFU-UHFFFAOYSA-N;352.35;2.86;11256664;CHEMBL2338329;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4124467/target=_blank>CHEMBL4124467</a>;;-4.9;Wu Y, Jiang Z, Li Z, Gu J, You Q, Zhang X.: Click Chemistry-Based Discovery of [3-Hydroxy-5-(1 H-1,2,3-triazol-4-yl)picolinoyl]glycines as Orally Active Hypoxia-Inducing Factor Prolyl Hydroxylase Inhibitors with Favorable Safety Profiles for the Treatment of Anemia. J Med Chem, Volume 61 (12), 2018;PAMPA;0.000012589254117941661
MM471462;MM471462;CCCCCCc1ccc(C(=O)CCN(C)CCc2ccccc2)cc1;FGWKZYSXJPDHSP-UHFFFAOYSA-N;351.53;5.56;23635238;CHEMBL235252;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.24;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.000057543993733715664
MM471477;MM471477;C=C(CC(=O)Nc1ccc(CCCCCC)cc1)C(=O)O;KDVFCGVJCOQNTK-UHFFFAOYSA-N;289.38;3.78;23635853;CHEMBL235489;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.24;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.000057543993733715664
MM471801;MM471801;CSc1nc(NCCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;MFMNTKJASBOAKJ-UHFFFAOYSA-N;441.96;5.32;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-6.06;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000008709635899560814
MM471471;MM471471;CCCCCCc1ccc(C(=O)CCN(C)CCO)cc1;GWWLXQSKLVUJGE-UHFFFAOYSA-N;291.44;3.31;23635239;CHEMBL235922;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.02;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0009549925860214359
MM471466;MM471466;CCCCCCc1ccc(C(=O)CCN(C)C)cc1;KDBREDBLOZXWHK-UHFFFAOYSA-N;261.41;3.94;3092218;CHEMBL236033;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-2.63;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0023442288153199225
MM471470;MM471470;CCCCCCc1ccc(C(=O)CCN(C(C)C)C(C)C)cc1;ZKWDUQIOLWFBHX-UHFFFAOYSA-N;317.52;5.5;23635240;CHEMBL236131;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.13;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0007413102413009177
MM471469;MM471469;CCCCCCc1ccc(C(=O)CCN2CCOCC2)cc1;DRNLQHKMQJOYPM-UHFFFAOYSA-N;303.45;3.71;23635362;CHEMBL236132;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-2.92;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.001202264434617413
MM471468;MM471468;CCCCCCc1ccc(C(=O)CCN2CCC(C(=O)OC)CC2)cc1;QESMLDAGHLHSQF-UHFFFAOYSA-N;359.51;4.27;23635363;CHEMBL236133;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.84;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0001445439770745928
MM471465;MM471465;CCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1;LSYGPUMMLSCEHD-UHFFFAOYSA-N;327.47;5.11;23635365;CHEMBL236134;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.17;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0006760829753919819
MM471797;MM471797;CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1;XNWHPCMDUYIUSL-UHFFFAOYSA-N;444.39;5.79;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.84;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000001445439770745928
MM471475;MM471475;C=CC(=O)c1ccc(CCCCCC)cc1;IINHTEWASPUCMH-UHFFFAOYSA-N;216.32;4.18;14899645;CHEMBL237600;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.42;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.000038018939632056124
MM471474;MM471474;CCCCCCc1ccc(C(=O)C=CC(=O)O)cc1;HKEVTQICMJNUNY-QXMHVHEDSA-N;260.33;3.63;15219550;CHEMBL237601;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.18;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.00006606934480075965
MM471472;MM471472;C=C(C)C(=O)c1ccc(CCCCCCC)cc1;LFTHMBBMKKTEDY-UHFFFAOYSA-N;244.38;4.96;23635477;CHEMBL237605;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.37;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.00004265795188015926
MM471891;MM471891;O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1;LKPAOLJJSTXDIZ-UHFFFAOYSA-N;409.47;3.23;71624964;CHEMBL2385749;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2389977/target=_blank>CHEMBL2389977</a>;;-5.24;Goto T, Shiina A, Yoshino T, Mizukami K, Hirahara K, Suzuki O, Sogawa Y, Takahashi T, Mikkaichi T, Nakao N, Takahashi M, Hasegawa M, Sasaki S.: Identification of the fused bicyclic 4-amino-2-phenylpyrimidine derivatives as novel and potent PDE4 inhibitors. Bioorg Med Chem Lett, Volume 23 (11), 2013;PAMPA;0.000005754399373371567
MM471895;MM471895;CC(=O)N1CCC(n2cc(-c3coc4c(OC(C)c5c(Cl)ccc(F)c5Cl)c(N)ncc34)cn2)CC1;MBGJDTXAMHYTKV-CYBMUJFWSA-N;532.4;6.04;57812563;CHEMBL2401819;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2406488/target=_blank>CHEMBL2406488</a>;;-3.5;Steinig AG, Li AH, Wang J, Chen X, Dong H, Ferraro C, Jin M, Kadalbajoo M, Kleinberg A, Stolz KM, Tavares-Greco PA, Wang T, Albertella MR, Peng Y, Crew L, Kahler J, Kan J, Schulz R, Cooke A, Bittner M, Turton RW, Franklin M, Gokhale P, Landfair D, Mantis C, Workman J, Wild R, Pachter J, Epstein D, Mulvihill MJ.: Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases. Bioorg Med Chem Lett, Volume 23 (15), 2013;PAMPA;0.00031622776601683794
MM471896;MM471896;CC(=O)N1CC=C(c2coc3c(OC(C)c4c(Cl)ccc(F)c4Cl)c(N)ncc23)CC1;JHXOYBYPYLVIMP-LLVKDONJSA-N;464.32;5.63;57812755;CHEMBL2401828;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2406488/target=_blank>CHEMBL2406488</a>;;-3.7;Steinig AG, Li AH, Wang J, Chen X, Dong H, Ferraro C, Jin M, Kadalbajoo M, Kleinberg A, Stolz KM, Tavares-Greco PA, Wang T, Albertella MR, Peng Y, Crew L, Kahler J, Kan J, Schulz R, Cooke A, Bittner M, Turton RW, Franklin M, Gokhale P, Landfair D, Mantis C, Workman J, Wild R, Pachter J, Epstein D, Mulvihill MJ.: Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases. Bioorg Med Chem Lett, Volume 23 (15), 2013;PAMPA;0.00019952623149688788
MM471894;MM471894;CC(Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl;LVYXERPKYAQGKM-SNVBAGLBSA-N;465.31;5.16;44181654;CHEMBL2401832;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2406488/target=_blank>CHEMBL2406488</a>;;-3.44;Steinig AG, Li AH, Wang J, Chen X, Dong H, Ferraro C, Jin M, Kadalbajoo M, Kleinberg A, Stolz KM, Tavares-Greco PA, Wang T, Albertella MR, Peng Y, Crew L, Kahler J, Kan J, Schulz R, Cooke A, Bittner M, Turton RW, Franklin M, Gokhale P, Landfair D, Mantis C, Workman J, Wild R, Pachter J, Epstein D, Mulvihill MJ.: Novel 6-aminofuro[3,2-c]pyridines as potent, orally efficacious inhibitors of cMET and RON kinases. Bioorg Med Chem Lett, Volume 23 (15), 2013;PAMPA;0.0003630780547701014
MM472119;MM472119;C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1;;713.85;3.2;46862685;CHEMBL2403888;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4001456/target=_blank>CHEMBL4001456</a>;;-4.75;Wang AX, Chen J, Zhao Q, Sun LQ, Friborg J, Yu F, Hernandez D, Good AC, Klei HE, Rajamani R, Mosure K, Knipe JO, Li D, Zhu J, Levesque PC, McPhee F, Meanwell NA, Scola PM.: Structure-activity relationships of 4-hydroxy-4-biaryl-proline acylsulfonamide tripeptides: A series of potent NS3 protease inhibitors for the treatment of hepatitis C virus. Bioorg Med Chem Lett, Volume 27 (3), 2017;PAMPA;0.00001778279410038923
MM471904;MM471904;O=C(O)c1ccc(C=CC2=c3ccc(=Cc4c(O)[nH]c5ccccc45)cc3N=N2)cc1;FOMWYZMFUGYYLZ-ADFPNGHDSA-N;407.43;4.92;135988944;CHEMBL2407744;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-5.68;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.0000020892961308540407
MM471909;MM471909;Oc1[nH]c2ccccc2c1C=c1ccc2c(c1)N=NC=2C=Cc1ccncc1;CZFUYZPXZGGWKC-SRQUHQSVSA-N;364.41;4.62;135932346;CHEMBL2407749;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-3.71;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.00019498445997580456
MM471908;MM471908;Oc1ccc2[nH]c(O)c(C=c3ccc4c(c3)N=NC=4C=Cc3ccncc3)c2c1;YKIVNICLNFURQO-NHSDSWEZSA-N;380.41;4.33;135988947;CHEMBL2407895;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-5.4;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.000003981071705534969
MM471907;MM471907;CN(C)Cc1ccc(C=CC2=c3ccc(=Cc4c(O)[nH]c5ccccc45)cc3N=N2)cc1;HCLJFCCORISDCX-NLUXTTPZSA-N;420.52;5.29;135988997;CHEMBL2407897;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-3.56;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.0002754228703338166
MM471906;MM471906;CN1CCN(c2ccc(C=CC3=c4ccc(=Cc5c(O)[nH]c6ccccc56)cc4N=N3)cn2)CC1;FQWPBCFJZAKNEQ-CBVNATGFSA-N;462.56;4.37;135988927;CHEMBL2407899;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-3.47;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.0003388441561392024
MM471905;MM471905;COc1ccc2[nH]c(O)c(C=c3ccc4c(c3)N=NC=4C=Cc3ccc(N4CCN(C)CC4)nc3)c2c1;GBUDRABUNBYJKG-WWAWLHJKSA-N;492.58;4.38;135985508;CHEMBL2407900;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410116/target=_blank>CHEMBL2410116</a>;;-3.79;Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O, Leung G, Hodgson R, Beletskaya I, Mason JM, Luo X, Wei X, Yao Y, Feher M, Ban F, Kiarash R, Green E, Mak TW, Pan G, Pauls HW.: The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents. J Med Chem, Volume 56 (15), 2013;PAMPA;0.00016218100973589298
MM471899;MM471899;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCCCC2)n1;;438.54;2.16;60207864;CHEMBL2409007;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.46;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000003467368504525317
MM471897;MM471897;CCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1;;435.56;3.71;72165163;CHEMBL2409009;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.1;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000007943282347242822
MM471898;MM471898;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1;;437.53;2.9;67390737;CHEMBL2409019;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.4;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000003981071705534969
MM471901;MM471901;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(OCC)n1;;399.46;1.57;72163268;CHEMBL2409020;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.54;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000002884031503126606
MM471903;MM471903;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(NC2CCC2)n1;;424.51;2.14;72163406;CHEMBL2409021;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.8;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000001584893192461114
MM471902;MM471902;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCC2)n1;;410.48;1.38;72163407;CHEMBL2409022;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.8;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000001584893192461114
MM471900;MM471900;CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(N2CCCC2)n1;;424.51;1.77;67389603;CHEMBL2409023;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410792/target=_blank>CHEMBL2410792</a>;;-5.51;Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.: Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes. ACS Med Chem Lett, Volume 4 (8), 2013;PAMPA;0.000003090295432513592
MM472024;MM472024;CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc2scc(Br)c2n1-c1ccc(F)cc1;LLZQBQNEWUCTIB-UHFFFAOYSA-N;569.33;7.1;71769813;CHEMBL2413142;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2416481/target=_blank>CHEMBL2416481</a>;;-5.39;Hirayama T, Okaniwa M, Imada T, Ohashi A, Ohori M, Iwai K, Mori K, Kawamoto T, Yokota A, Tanaka T, Ishikawa T.: Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map. Bioorg Med Chem, Volume 21 (17), 2013;PAMPA;0.000004073802778041131
MM472023;MM472023;CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2cccc(Br)n2c1-c1ccc(F)cc1;ZATPRXWLTXOXAQ-UHFFFAOYSA-N;564.29;6.41;71769678;CHEMBL2413146;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2416481/target=_blank>CHEMBL2416481</a>;;-4.45;Hirayama T, Okaniwa M, Imada T, Ohashi A, Ohori M, Iwai K, Mori K, Kawamoto T, Yokota A, Tanaka T, Ishikawa T.: Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map. Bioorg Med Chem, Volume 21 (17), 2013;PAMPA;0.000035481338923357534
MM471792;MM471792;CSc1nc(NCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;JDCIDTFQSPPSQG-UHFFFAOYSA-N;427.94;5.28;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.51;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000003090295432513592
MM471795;MM471795;CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1;ZDVMCRNBPCIWEL-UHFFFAOYSA-N;427.94;5.28;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.7;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000019952623149688787
MM471799;MM471799;CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1;JUBQMCOOSJGKFM-UHFFFAOYSA-N;444.39;5.79;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.87;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000013489628825916533
MM471796;MM471796;CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1;GGEDDOAPJMUBJS-UHFFFAOYSA-N;427.94;5.28;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.62;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000023988329190194897
MM472025;MM472025;Cc1cc(Cn2ccnc2C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)cc(Cl)n1;VPVMAWOPPJSTCZ-UHFFFAOYSA-N;638.18;5.98;11422298;CHEMBL2430167;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2433978/target=_blank>CHEMBL2433978</a>;;-5.42;Tora G, Degnan AP, Conway CM, Kostich WA, Davis CD, Pin SS, Schartman R, Xu C, Widmann KA, Macor JE, Dubowchik GM.: Preparation of imidazoles as potent calcitonin gene-related peptide (CGRP) antagonists. Bioorg Med Chem Lett, Volume 23 (20), 2013;PAMPA;0.000003801893963205613
MM472028;MM472028;CNC(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O;CXZGZTKUARYIDS-UHFFFAOYSA-N;393.27;2.52;57641254;CHEMBL2441951;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2444172/target=_blank>CHEMBL2444172</a>;;-5.06;Devasthale P, Wang Y, Wang W, Fevig J, Feng J, Wang A, Harrity T, Egan D, Morgan N, Cap M, Fura A, Klei HE, Kish K, Weigelt C, Sun L, Levesque P, Moulin F, Li YX, Zahler R, Kirby MS, Hamann LG.: Optimization of activity, selectivity, and liability profiles in 5-oxopyrrolopyridine DPP4 inhibitors leading to clinical candidate (Sa)-2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J Med Chem, Volume 56 (18), 2013;PAMPA;0.000008709635899560814
MM472027;MM472027;Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2;;407.3;2.87;15950755;CHEMBL2441952;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2444172/target=_blank>CHEMBL2444172</a>;;-4.48;Devasthale P, Wang Y, Wang W, Fevig J, Feng J, Wang A, Harrity T, Egan D, Morgan N, Cap M, Fura A, Klei HE, Kish K, Weigelt C, Sun L, Levesque P, Moulin F, Li YX, Zahler R, Kirby MS, Hamann LG.: Optimization of activity, selectivity, and liability profiles in 5-oxopyrrolopyridine DPP4 inhibitors leading to clinical candidate (Sa)-2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J Med Chem, Volume 56 (18), 2013;PAMPA;0.000033113112148259076
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3873507/target=_blank>CHEMBL3873507</a>;;-5.33;Shchegol'kov EV, Shchur IV, Burgart YV, Saloutin VI, Trefilova AN, Ljushina GA, Solodnikov SY, Markova LN, Maslova VV, Krasnykh OP, Borisevich SS, Khursan SL.: Polyfluorinated salicylic acid derivatives as analogs of known drugs: Synthesis, molecular docking and biological evaluation. Bioorg Med Chem, Volume 25 (1), 2017;PAMPA;0.000004677351412871981
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-3.89;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.00012882495516931337
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018083/target=_blank>CHEMBL4018083</a>;;-5.01;Botta L, Maccari G, Calandro P, Tiberi M, Brai A, Zamperini C, Canducci F, Chiariello M, MartĂ­-Centelles R, Falomir E, Carda M.: One drug for two targets: Biological evaluation of antiretroviral agents endowed with antiproliferative activity. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000009772372209558111
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-6.68;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.00000020892961308540409
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-3.93;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.0001174897554939529
MM471569;MM471569;Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(F)cc2)cc1;VAORLJQUVFIABJ-UHFFFAOYSA-N;399.83;4.7;24807249;CHEMBL270286;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-4.96;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000010964781961431852
MM471999;MM471999;CC(=O)N(O)CCc1ccccc1;HMPMPDUKHGMZEE-UHFFFAOYSA-N;179.22;1.47;44272174;CHEMBL275138;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.34;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000004570881896148752
MM471790;MM471790;CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1;VRYGLOHNGHJHFM-UHFFFAOYSA-N;409.95;5.14;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.4;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.000003981071705534969
MM471793;MM471793;CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1;;423.97;5.18;10320122;CHEMBL289125;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.59;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000025703957827688647
MM471686;MM471686;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C;KQJSQWZMSAGSHN-JJWQIEBTSA-N;450.62;6.7;122724;CHEMBL301982;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.88;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000013182567385564074
MM472195;MM472195;c1ccc(CNCCCCN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)nc1;;455.65;4.44;76324529;CHEMBL3091683;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-4.96;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000010964781961431852
MM471910;MM471910;COc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1;WNAODUGGPXHAQZ-NRFANRHFSA-N;483.41;4.35;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101590/target=_blank>CHEMBL3101590</a>;;-4.3;Kobayashi T, Iwama S, Fusano A, Kato Y, Ikeda A, Teranishi Y, Nishihara A, Tobe M.: Design and synthesis of an aminopiperidine series of Îł-secretase modulators. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.00005011872336272725
MM471920;MM471920;Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)c(Cl)c1;XPTYTHZOTIZQJV-UHFFFAOYSA-N;375.3;5.39;71307857;CHEMBL3102994;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.78;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0016595869074375613
MM471919;MM471919;Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(Cl)c1;UDWPNWGFSDYVPQ-UHFFFAOYSA-N;340.86;4.73;71307858;CHEMBL3102995;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.96;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0010964781961431851
MM471918;MM471918;Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C(F)(F)F)c1;PPPSKWGJGYDJPC-UHFFFAOYSA-N;374.41;5.1;71307878;CHEMBL3102998;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.82;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0015135612484362087
MM471917;MM471917;Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1;QKPPIMNVHFZLLI-UHFFFAOYSA-N;320.44;4.39;71307851;CHEMBL3103000;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.88;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0013182567385564075
MM471916;MM471916;Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1cccc(C#N)c1;UTEZZOAYXICASM-UHFFFAOYSA-N;331.42;3.95;71307843;CHEMBL3103001;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-3.64;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.00022908676527677723
MM471914;MM471914;Cc1cccc(-n2cnc3cc(C(=O)N4CCCC(C)(C)C4)ccc32)c1;LZKKTPSYBZSUGJ-UHFFFAOYSA-N;347.46;4.6;71307871;CHEMBL3103021;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.64;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0022908676527677724
MM471913;MM471913;O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1;XODGBXPZOXYLFN-UHFFFAOYSA-N;339.83;4.31;71307865;CHEMBL3103033;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-3.05;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0008912509381337459
MM471912;MM471912;O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1;JKFSLVDEDNJILV-UHFFFAOYSA-N;373.38;4.67;71307863;CHEMBL3103035;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-2.87;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.0013489628825916532
MM471911;MM471911;COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1;FUCWZIFGSAFUAO-UHFFFAOYSA-N;335.41;3.66;3474778;CHEMBL3103040;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3107149/target=_blank>CHEMBL3107149</a>;;-3.2;Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.: Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors. Bioorg Med Chem Lett, Volume 24 (2), 2014;PAMPA;0.000630957344480193
MM471387;MM471387;COc1ccc(C(Nc2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1;NNTQFFZNUZBJND-UHFFFAOYSA-N;410.44;6.71;73334809;CHEMBL3109604;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.36;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000043651583224016567
MM471386;MM471386;Cc1[nH]c2ccccc2c1C(NCc1ccccc1)c1ccccc1Cl;FCLRKOQXOJBTEP-UHFFFAOYSA-N;360.89;6.01;76321239;CHEMBL3109605;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.21;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000006165950018614822
MM471385;MM471385;Cc1ccc2c(C(NCc3ccccc3)c3ccccc3Cl)c(C)[nH]c2c1;AQLSREXSXCXYPP-UHFFFAOYSA-N;374.92;6.32;76310292;CHEMBL3109606;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-5.6;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000025118864315095823
MM471384;MM471384;Cc1ccc2c(C(NCc3ccc(C(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1;DOCFQDHUGXVTQU-UHFFFAOYSA-N;442.91;7.34;76321240;CHEMBL3109607;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.67;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000021379620895022324
MM471383;MM471383;Cc1ccc(CNC(c2ccccc2Cl)c2c(C)[nH]c3cc(C)ccc23)cc1;HKAUCVLSMSXIQN-UHFFFAOYSA-N;388.94;6.63;76324859;CHEMBL3109608;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.41;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000003890451449942805
MM471382;MM471382;Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1cccnc1;VUJJZSHDRCEVLA-UHFFFAOYSA-N;347.85;5.73;3943163;CHEMBL3109609;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.47;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000033884415613920274
MM471381;MM471381;Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccncc1;MRHUTOXNFGNPFA-UHFFFAOYSA-N;347.85;5.73;4124316;CHEMBL3109610;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.5;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000003162277660168379
MM471380;MM471380;COc1ncccc1C(Nc1ccc(Cl)cc1)c1c(C)[nH]c2ccccc12;HMKDBXFQTIAIEW-UHFFFAOYSA-N;377.88;5.73;76328417;CHEMBL3109611;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-7.57;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000002691534803926914
MM471379;MM471379;Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ncc[nH]1;ZQJUNMKUHZNGTJ-UHFFFAOYSA-N;336.83;5.05;76332098;CHEMBL3109613;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.71;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000019498445997580455
MM471378;MM471378;Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1nccs1;CKYVDHZHFCZJBC-UHFFFAOYSA-N;353.88;5.79;76317516;CHEMBL3109614;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.14;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000007244359600749906
MM471377;MM471377;Cc1[nH]c2ccccc2c1C(O)c1ccccc1Cl;WJKAQKGFTKOYBL-UHFFFAOYSA-N;271.75;4.21;76324860;CHEMBL3109615;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.92;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000012022644346174132
MM471376;MM471376;Cc1nc2cc(NC(c3ccccc3Cl)c3c(C)[nH]c4ccccc34)ccc2s1;GCSKLLBVPVSKGW-UHFFFAOYSA-N;417.97;7.25;76310293;CHEMBL3109618;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.68;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000020892961308540409
MM471375;MM471375;COc1ncccc1NC(c1ccccc1Cl)c1c(C)[nH]c2cc(C)ccc12;ZNNPOFQTZBGADB-UHFFFAOYSA-N;391.9;6.04;76335719;CHEMBL3109619;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-5.87;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000013489628825916533
MM471374;MM471374;Cc1ccc2c(C(Nc3cccnc3)c3ccccc3Cl)c(C)[nH]c2c1;FPDIMVPBSSBDFS-UHFFFAOYSA-N;361.88;6.03;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.09;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000008128305161640995
MM471373;MM471373;COc1ccc(NC(c2nccs2)c2c(C)[nH]c3ccccc23)cc1OC;LLMRMIHLJLRSNK-UHFFFAOYSA-N;379.49;5.15;76310294;CHEMBL3109621;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-6.14;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000007244359600749906
MM471372;MM471372;COc1ncccc1NC(c1cccnc1)c1c(C)[nH]c2cc(C)ccc12;MWRFNJNGUSICNX-UHFFFAOYSA-N;358.45;4.78;76321241;CHEMBL3109622;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-5.78;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000016595869074375596
MM471371;MM471371;COc1ncccc1NC(c1cccnc1)c1c(C)[nH]c2ccccc12;PLDRFPAQBXALIC-UHFFFAOYSA-N;344.42;4.48;76332099;CHEMBL3109623;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111316/target=_blank>CHEMBL3111316</a>;;-5.88;Sidhu PS, Nassif N, McCallum MM, Teske K, Feleke B, Yuan NY, Nandhikonda P, Cook JM, Singh RK, Bikle DD, Arnold LA.: Development of novel Vitamin D Receptor-Coactivator Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000013182567385564074
MM471922;MM471922;Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1;BXKNUXDLZJPPBO-UHFFFAOYSA-N;503.99;6.02;66547425;CHEMBL3109945;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3111612/target=_blank>CHEMBL3111612</a>;;-4.74;Naud S, Westwood IM, Faisal A, Sheldrake P, Bavetsias V, Atrash B, Cheung KM, Liu M, Hayes A, Schmitt J, Wood A, Choi V, Boxall K, Mak G, Gurden M, Valenti M, de Haven Brandon A, Henley A, Baker R, McAndrew C, Matijssen B, Burke R, Hoelder S, Eccles SA, Raynaud FI, Linardopoulos S, van Montfort RL, Blagg J.: Structure-based design of orally bioavailable 1H-pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase monopolar spindle 1 (MPS1). J Med Chem, Volume 56 (24), 2013;PAMPA;0.000018197008586099827
MM471927;MM471927;COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O;OWHBVKBNNRYMIN-UHFFFAOYSA-N;441.53;4.42;70701426;CHEMBL3113165;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3119083/target=_blank>CHEMBL3119083</a>;;-3.4;Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.: Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase. J Med Chem, Volume 57 (2), 2014;PAMPA;0.00039810717055349735
MM471926;MM471926;COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O;PLLGXMASDDMGST-UHFFFAOYSA-N;425.47;3.95;70701432;CHEMBL3113166;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3119083/target=_blank>CHEMBL3119083</a>;;-3.77;Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.: Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase. J Med Chem, Volume 57 (2), 2014;PAMPA;0.00016982436524617443
MM471925;MM471925;COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(C(C)C)c3)cc2)c1O;SMFFPQDLUGWSOM-UHFFFAOYSA-N;426.54;4.94;76332191;CHEMBL3113197;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3119083/target=_blank>CHEMBL3119083</a>;;-4.41;Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.: Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase. J Med Chem, Volume 57 (2), 2014;PAMPA;0.000038904514499428046
MM471924;MM471924;COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccc(F)cc4s3)cc2)c1O;DCPQZFQYOJQYFZ-UHFFFAOYSA-N;459.52;4.56;76321349;CHEMBL3113198;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3119083/target=_blank>CHEMBL3119083</a>;;-4.19;Luci DK, Jameson JB, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.: Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase. J Med Chem, Volume 57 (2), 2014;PAMPA;0.00006456542290346549
MM471923;MM471923;COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)c(F)c4)n2)S(=O)(=O)CCC3)cc1F;ONTYRRHLBFPVPK-UHFFFAOYSA-N;475.47;3.52;76325107;CHEMBL3114948;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3117332/target=_blank>CHEMBL3117332</a>;;-4.84;Goto T, Shiina A, Murata T, Tomii M, Yamazaki T, Yoshida K, Yoshino T, Suzuki O, Sogawa Y, Mizukami K, Takagi N, Yoshitomi T, Etori M, Tsuchida H, Mikkaichi T, Nakao N, Takahashi M, Takahashi H, Sasaki S.: Identification of the 5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine derivatives as highly selective PDE4B inhibitors. Bioorg Med Chem Lett, Volume 24 (3), 2014;PAMPA;0.00001445439770745928
MM472035;MM472035;CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(CC)NC(=O)OC)[nH]4)cc3)cc2)[nH]1;YBVNONPLRJIVKN-KOUWNTBJSA-N;710.84;5.73;76328874;CHEMBL3121145;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.42;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000038018939632056124
MM472033;MM472033;COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)OC)[nH]4)cc3)cc2)[nH]1)C(C)OC;PDXDRMNNOXHMKS-PVDPSSSFSA-N;770.89;4.98;76321714;CHEMBL3121146;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.56;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00002754228703338169
MM472032;MM472032;COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC5)[nH]4)cc3)cc2)[nH]1)C1CC1;HLIPLFQSNFGEBV-CUPIEXAXSA-N;734.86;5.73;76317987;CHEMBL3121147;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.3;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00005011872336272725
MM472031;MM472031;CCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1;XGOPQHNOBPMOHT-QQFMLMFISA-N;742.93;7.29;57611057;CHEMBL3121151;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.6;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000025118864315095822
MM472030;MM472030;CCC(NC(=O)OC)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1;XEOBFNKXGTZKAX-AECIOGPLSA-N;756.95;7.68;76325332;CHEMBL3121152;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.44;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000363078054770101
MM472029;MM472029;CCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1;XMAZSFZDDZFBNC-IJERZTCISA-N;770.98;7.92;76328876;CHEMBL3121153;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.15;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00007079457843841373
MM472044;MM472044;COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)CNC(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1;GFTWVAQPXPBIOS-IXQHYERASA-N;714.83;5.69;76317988;CHEMBL3121159;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-5.92;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000012022644346174132
MM472043;MM472043;COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1;UUYKXFQVUGBWHR-RXDRZPENSA-N;728.85;6.08;76310796;CHEMBL3121160;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-5.55;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000002818382931264455
MM472042;MM472042;COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1;UUYKXFQVUGBWHR-NIRYMDOFSA-N;728.85;6.08;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-5;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00001
MM472041;MM472041;COC(=O)NC(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1;FKXRJGFBBIQBKT-RTZKUTJSSA-N;744.85;6.3;76310797;CHEMBL3121162;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.44;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000363078054770101
MM472040;MM472040;COC(=O)NC(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1;QKVLNVCKLMSHBX-OBMDHMNCSA-N;682.78;4.95;76314424;CHEMBL3121163;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.68;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00002089296130854041
MM472039;MM472039;COC(=O)N[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1;QKVLNVCKLMSHBX-UFDDTGEXSA-N;682.78;4.95;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-5.33;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000004677351412871981
MM472038;MM472038;CCOC(=O)NC(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)NC(=O)OCC)[nH]4)cc3)cc2)[nH]1;CGRSHTWPPAJABY-UDRQUUIHSA-N;710.84;5.73;76332557;CHEMBL3121165;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-4.35;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00004466835921509635
MM472037;MM472037;COC(=O)NC(C)(C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(C)(C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1;RMQAYIMLUPWQHX-KYJUHHDHSA-N;710.84;5.73;76328879;CHEMBL3121231;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-5.59;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000025703957827688647
MM472036;MM472036;COC(=O)NC1(C(=O)N2CCCC2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)C6(NC(=O)OC)CC6)[nH]5)cc4)cc3)[nH]2)CC1;AGKUGPSLMQAOEN-KYJUHHDHSA-N;706.8;5.24;76325336;CHEMBL3121232;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3123748/target=_blank>CHEMBL3123748</a>;;-6.7;Belema M, Nguyen VN, Bachand C, Deon DH, Goodrich JT, James CA, Lavoie R, Lopez OD, Martel A, Romine JL, Ruediger EH, Snyder LB, St Laurent DR, Yang F, Zhu J, Wong HS, Langley DR, Adams SP, Cantor GH, Chimalakonda A, Fura A, Johnson BM, Knipe JO, Parker DD, Santone KS, Fridell RA, Lemm JA, O'Boyle DR, Colonno RJ, Gao M, Meanwell NA, Hamann LG.: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00000019952623149688787
MM472058;MM472058;COc1ccc2c(c1)C1CC1(C(=O)N1CCN(C(C)=O)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;BBLJZPXJPLUHQR-UHFFFAOYSA-N;661.83;4.08;76314629;CHEMBL3126655;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.47;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000033884415613920276
MM472057;MM472057;COc1ccc2c(c1)C1CC1(C(=O)N1CCN(C(=O)N(C)C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;AQLUFAYJVJVBOX-UHFFFAOYSA-N;690.87;4.21;76310996;CHEMBL3126656;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.37;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00004265795188015926
MM472056;MM472056;COc1ccc2c(c1)C1CC1(C(=O)N1C3CNCC1C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;QQJQXOIBORDNRE-UHFFFAOYSA-N;631.8;3.96;76336366;CHEMBL3126657;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-5.22;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000006025595860743581
MM472055;MM472055;COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;SSVBJRBZPBDWRB-FTOUIILSSA-N;645.83;4.3;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.37;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00004265795188015926
MM472054;MM472054;CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2;IUJMDPKKCAMEQP-VSBZUFFNSA-N;659.85;4.69;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.57;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00002691534803926914
MM472053;MM472053;COc1ccc2c(c1)C1CC1(C(=O)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;OWKZVJNUMQYDCJ-UHFFFAOYSA-N;721.92;5.87;75276948;CHEMBL3126836;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.25;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00005623413251903491
MM472052;MM472052;COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CNC3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;UCNRDEOTNRRDSE-UHFFFAOYSA-N;645.83;4.35;25018323;CHEMBL3126837;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-5.4;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000003981071705534969
MM472051;MM472051;COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC(C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;WVRQVQYNLHTOMY-UHFFFAOYSA-N;645.83;4.35;25019000;CHEMBL3126838;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-6.7;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00000019952623149688787
MM472050;MM472050;COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;;659.85;4.69;25016295;CHEMBL3126839;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3762773/target=_blank>CHEMBL3762773</a>;;-4.15;Hewawasam P, Tu Y, Gao M, Hanumegowda U, Knipe J, Lemm JA, Parker DD, Rigat KL, Roberts SB, Meanwell NA, Kadow JF.: Discovery and preclinical evaluation of potent, orally bioavailable, metabolically stable cyclopropylindolobenzazepine acylsulfonamides as thumb site 1 inhibitors of the hepatitis c virus NS5B RNA-dependent, RNA polymerase. Bioorg Med Chem Lett, Volume 26 (3), 2016;PAMPA;0.00007079457843841373
MM472050;MM472050;COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;;659.85;4.69;25016295;CHEMBL3126839;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.11;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00007762471166286911
MM472049;MM472049;COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC(C1)N3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;NGOKHMMSOIFOKA-UHFFFAOYSA-N;659.85;4.69;25019002;CHEMBL3126840;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.68;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00002089296130854041
MM472048;MM472048;CCN1CC2CCC(C1)N2C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n1C2;MTTZZZXOFXUQFU-UHFFFAOYSA-N;673.88;5.08;25018324;CHEMBL3126841;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.39;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000407380277804113
MM472047;MM472047;COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;ZTTKEBYSXUCBSE-VSBZUFFNSA-N;659.85;4.69;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.19;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00006456542290346549
MM472064;MM472064;COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(C(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;BEKAPBGCIVTEMM-UHFFFAOYSA-N;648.83;4.62;23652857;CHEMBL3126855;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.13;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.00007413102413009176
MM472063;MM472063;COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(C3CC3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;KBOWNPDZDFUNKA-UHFFFAOYSA-N;646.81;4.37;23652855;CHEMBL3126856;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.72;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000019054607179632484
MM472062;MM472062;COc1ccc2c(c1)C1CC1(C(=O)N1CC(O)(c3ccccc3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;KOESFBTYPLWGFO-UHFFFAOYSA-N;682.84;5.12;23652916;CHEMBL3126857;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.41;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000038904514499428046
MM472061;MM472061;COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)NC(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;WNCJWMBZJAIJFT-IKUAJPQESA-N;647.84;4.6;16117661;CHEMBL3126859;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.85;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000014125375446227555
MM472060;MM472060;COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)N(C)C(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;BDIRYRDVYCQVOY-AVKWDMCDSA-N;661.87;4.94;23650702;CHEMBL3126860;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.32;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000047863009232263804
MM472059;MM472059;COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)N(C(C)=O)C(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;HTOYEVBOEUHJBV-GZERJIQXSA-N;689.88;4.86;17757343;CHEMBL3126861;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128697/target=_blank>CHEMBL3128697</a>;;-4.32;Gentles RG, Ding M, Bender JA, Bergstrom CP, Grant-Young K, Hewawasam P, Hudyma T, Martin S, Nickel A, Regueiro-Ren A, Tu Y, Yang Z, Yeung KS, Zheng X, Chao S, Sun JH, Beno BR, Camac DM, Chang CH, Gao M, Morin PE, Sheriff S, Tredup J, Wan J, Witmer MR, Xie D, Hanumegowda U, Knipe J, Mosure K, Santone KS, Parker DD, Zhuo X, Lemm J, Liu M, Pelosi L, Rigat K, Voss S, Wang Y, Wang YK, Colonno RJ, Gao M, Roberts SB, Gao Q, Ng A, Meanwell NA, Kadow JF.: Discovery and preclinical characterization of the cyclopropylindolobenzazepine BMS-791325, a potent allosteric inhibitor of the hepatitis C virus NS5B polymerase. J Med Chem, Volume 57 (5), 2014;PAMPA;0.000047863009232263804
MM472065;MM472065;CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1;IUKDDNWJLHYBGC-ATUXXYJQSA-N;746.96;8.07;24737672;CHEMBL3128076;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3128780/target=_blank>CHEMBL3128780</a>;;-6.15;Belema M, Nguyen VN, Romine JL, St Laurent DR, Lopez OD, Goodrich JT, Nower PT, O'Boyle DR, Lemm JA, Fridell RA, Gao M, Fang H, Krause RG, Wang YK, Oliver AJ, Good AC, Knipe JO, Meanwell NA, Snyder LB.: Hepatitis C virus NS5A replication complex inhibitors. Part 6: Discovery of a novel and highly potent biarylimidazole chemotype with inhibitory activity toward genotypes 1a and 1b replicons. J Med Chem, Volume 57 (5), 2014;PAMPA;0.0000007079457843841374
MM471407;MM471407;O=C1NC(=O)C(Cc2ccccc2)S1;;207.25;1.58;3157013;CHEMBL315822;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.06;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000008709635899560814
MM471407;MM471407;O=C1NC(=O)C(Cc2ccccc2)S1;;207.25;1.58;3157013;CHEMBL315822;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.06;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000008709635899560814
MM472261;MM472261;CC(C)N(C)C1CCC(N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(CS(C)(=O)=O)C1;KZYUPKXEHNEFIY-NRDMVMEKSA-N;517.61;2.96;42606792;CHEMBL3233178;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-5.03;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.000009332543007969906
MM472066;MM472066;CNC(=O)N1CC23COCC2(C1)CN(C(=O)C12CC1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n1C2)C3;YEJJWLBSPTUOIO-MIWMFXFDSA-N;743.93;4.82;46896820;CHEMBL3233303;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3240496/target=_blank>CHEMBL3240496</a>;;-5.74;Eastman KJ, Yang Z, Bender JA, Mosure K, Lemm JA, Meanwell NA, Roberts SB, Knipe J, Kadow JF.: Identification of a novel series of potent HCV NS5B Site I inhibitors. Bioorg Med Chem Lett, Volume 24 (8), 2014;PAMPA;0.0000018197008586099826
MM472067;MM472067;CNC(=O)N1CC23COCC2(C1)CN(C(=O)C12CC1c1cc(OC)ccc1-c1c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n1C2)C3;RTNZIQNUUDZXNK-LPPCMUASSA-N;744.92;3.89;46896821;CHEMBL3233304;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3240496/target=_blank>CHEMBL3240496</a>;;-5.43;Eastman KJ, Yang Z, Bender JA, Mosure K, Lemm JA, Meanwell NA, Roberts SB, Knipe J, Kadow JF.: Identification of a novel series of potent HCV NS5B Site I inhibitors. Bioorg Med Chem Lett, Volume 24 (8), 2014;PAMPA;0.0000037153522909717276
MM472068;MM472068;COc1ccc2c(c1)C1CC1(C(=O)N1CC34CCC3(CN(C(=O)N3CCOCC3)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21;;784.98;4.76;46897400;CHEMBL3233578;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3240496/target=_blank>CHEMBL3240496</a>;;-4.59;Eastman KJ, Yang Z, Bender JA, Mosure K, Lemm JA, Meanwell NA, Roberts SB, Knipe J, Kadow JF.: Identification of a novel series of potent HCV NS5B Site I inhibitors. Bioorg Med Chem Lett, Volume 24 (8), 2014;PAMPA;0.000025703957827688645
MM471928;MM471928;CC(C)Nc1nc(NC2CCCCC2)c2ccccc2n1;;284.41;4.19;87056279;CHEMBL3262236;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3270245/target=_blank>CHEMBL3270245</a>;;-3.11;Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R.: Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines. J Med Chem, Volume 57 (7), 2014;PAMPA;0.0007762471166286919
MM471929;MM471929;CCCCNc1nc(NCc2ccccc2)c2ccccc2n1;;306.41;4.45;52110748;CHEMBL3262253;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3270245/target=_blank>CHEMBL3270245</a>;;-2.9;Van Horn KS, Burda WN, Fleeman R, Shaw LN, Manetsch R.: Antibacterial activity of a series of N2,N4-disubstituted quinazoline-2,4-diamines. J Med Chem, Volume 57 (7), 2014;PAMPA;0.0012589254117941675
MM471632;MM471632;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC2CCOC2=O)c1;XZTGPNPNISFWHR-UHFFFAOYSA-N;490.29;3.92;71262641;CHEMBL3327315;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5.14;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.000007244359600749906
MM471633;MM471633;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1;DTTYAFWXCJLSCM-UHFFFAOYSA-N;508.31;3.44;71262536;CHEMBL3327318;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-7.7;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.000000019952623149688786
MM471634;MM471634;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC2CCOC2=O)c1;DHNXZPUYXNQSME-UHFFFAOYSA-N;507.34;5.06;71262640;CHEMBL3327321;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5.18;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.000006606934480075964
MM471635;MM471635;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCSC(CCO)C(=O)O)c1;HDZSCMIJCHVDIQ-UHFFFAOYSA-N;525.36;4.58;118712220;CHEMBL3327322;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-6.85;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.00000014125375446227555
MM471636;MM471636;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC2CCOC2=O)c1;DXCZVUGSWTZEKE-UHFFFAOYSA-N;504.32;4.31;71254931;CHEMBL3327323;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5.33;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.000004677351412871981
MM471637;MM471637;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1;MRLBVOBMAVAAQH-UHFFFAOYSA-N;522.33;3.83;71262535;CHEMBL3327324;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-7.52;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.000000030199517204020194
MM471638;MM471638;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1;FBVIQYXJLZDUSS-UHFFFAOYSA-N;521.37;5.45;71254628;CHEMBL3327325;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5.6;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.0000025118864315095823
MM471639;MM471639;O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC(CCO)C(=O)O)c1;HRFYVOPZMBRDKK-UHFFFAOYSA-N;539.38;4.97;118712221;CHEMBL3327326;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-7.3;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.00000005011872336272725
MM471640;MM471640;COC(=O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F;WNYHKXSTAUQMNM-UHFFFAOYSA-N;478.28;3.77;71512292;CHEMBL3327328;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3374903/target=_blank>CHEMBL3374903</a>;;-5.05;Boland S, Alen J, Bourin A, Castermans K, Boumans N, Panitti L, Vanormelingen J, Leysen D, Defert O.: Novel Roflumilast analogs as soft PDE4 inhibitors. Bioorg Med Chem Lett, Volume 24 (18), 2014;PAMPA;0.00000891250938133746
MM471643;MM471643;CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C;JAHXQCZCZURPTI-UHFFFAOYSA-N;477.59;3.68;101903000;CHEMBL3330409;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3367716/target=_blank>CHEMBL3367716</a>;;-4.72;Laufer R, Ng G, Liu Y, Patel NK, Edwards LG, Lang Y, Li SW, Feher M, Awrey DE, Leung G, Beletskaya I, Plotnikova O, Mason JM, Hodgson R, Wei X, Mao G, Luo X, Huang P, Green E, Kiarash R, Lin DC, Harris-Brandts M, Ban F, Nadeem V, Mak TW, Pan GJ, Qiu W, Chirgadze NY, Pauls HW.: Discovery of inhibitors of the mitotic kinase TTK based on N-(3-(3-sulfamoylphenyl)-1H-indazol-5-yl)-acetamides and carboxamides. Bioorg Med Chem, Volume 22 (17), 2014;PAMPA;0.000019054607179632484
MM471642;MM471642;NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1;JBZRAEUHDPMQSF-UHFFFAOYSA-N;481.6;3.71;101902999;CHEMBL3330410;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3367716/target=_blank>CHEMBL3367716</a>;;-5.38;Laufer R, Ng G, Liu Y, Patel NK, Edwards LG, Lang Y, Li SW, Feher M, Awrey DE, Leung G, Beletskaya I, Plotnikova O, Mason JM, Hodgson R, Wei X, Mao G, Luo X, Huang P, Green E, Kiarash R, Lin DC, Harris-Brandts M, Ban F, Nadeem V, Mak TW, Pan GJ, Qiu W, Chirgadze NY, Pauls HW.: Discovery of inhibitors of the mitotic kinase TTK based on N-(3-(3-sulfamoylphenyl)-1H-indazol-5-yl)-acetamides and carboxamides. Bioorg Med Chem, Volume 22 (17), 2014;PAMPA;0.000004168693834703355
MM471780;MM471780;C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C;DUYJMQONPNNFPI-UHFFFAOYSA-N;499.62;4.51;71496458;CHEMBL3353410;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4324133/target=_blank>CHEMBL4324133</a>;;-5.57;Engelhardt H, BĂ¶se D, Petronczki M, Scharn D, Bader G, Baum A, Bergner A, Chong E, DĂ¶bel S, Egger G, Engelhardt C, Ettmayer P, Fuchs JE, Gerstberger T, Gonnella N, Grimm A, Grondal E, Haddad N, Hopfgartner B, Kousek R, Krawiec M, Kriz M, Lamarre L, Leung J, Mayer M, Patel ND, Simov BP, Reeves JT, Schnitzer R, Schrenk A, Sharps B, Solca F, StadtmĂĽller H, Tan Z, Wunberg T, Zoephel A, McConnell DB.: Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J Med Chem, Volume 62 (22), 2019;PAMPA;0.0000026915348039269138
MM471644;MM471644;COc1cc2[nH]c(C)c(-c3ccc(Cl)cc3C)c(=O)c2cc1Cl;RVFXNHKTJITXMU-UHFFFAOYSA-N;348.23;5.13;118724957;CHEMBL3361387;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3370143/target=_blank>CHEMBL3370143</a>;;-3.43;Cross RM, Flanigan DL, Monastyrskyi A, LaCrue AN, SĂˇenz FE, Maignan JR, Mutka TS, White KL, Shackleford DM, Bathurst I, Fronczek FR, Wojtas L, Guida WC, Charman SA, Burrows JN, Kyle DE, Manetsch R.: Orally bioavailable 6-chloro-7-methoxy-4(1H)-quinolones efficacious against multiple stages of Plasmodium. J Med Chem, Volume 57 (21), 2014;PAMPA;0.0003715352290971724
MM471645;MM471645;COc1cc2[nH]c(C)c(-c3ccc(-c4ccc(C(F)(F)F)cc4F)nc3)c(=O)c2cc1Cl;UVTSZEAYMDMKSO-UHFFFAOYSA-N;462.83;6.39;101882803;CHEMBL3361394;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3370143/target=_blank>CHEMBL3370143</a>;;-2.97;Cross RM, Flanigan DL, Monastyrskyi A, LaCrue AN, SĂˇenz FE, Maignan JR, Mutka TS, White KL, Shackleford DM, Bathurst I, Fronczek FR, Wojtas L, Guida WC, Charman SA, Burrows JN, Kyle DE, Manetsch R.: Orally bioavailable 6-chloro-7-methoxy-4(1H)-quinolones efficacious against multiple stages of Plasmodium. J Med Chem, Volume 57 (21), 2014;PAMPA;0.001071519305237606
MM472070;MM472070;NCC1CCC(C(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1;IOLSRAXZCKDSPO-FIKGOQFSSA-N;492.03;4.35;11684611;CHEMBL3398612;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-7.52;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.000000030199517204020194
MM472071;MM472071;Nc1nccc2c1CCC(C(=O)NC(Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2;ICSJXVUUSDNFIJ-YSYXNDDBSA-N;527.03;4.37;11497386;CHEMBL3398616;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-6.82;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.00000015135612484362072
MM472072;MM472072;Nc1nccc2cc(C(=O)NC(Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12;KWHJKKRXFUNBAJ-QFIPXVFZSA-N;523;5.03;11562699;CHEMBL3398617;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-5.42;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.000003801893963205613
MM472073;MM472073;CC1CCC(C(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1;ZTZYRDIKEKUGBU-WJPUGNRLSA-N;477.01;5.41;118727595;CHEMBL3398621;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-6.34;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.00000045708818961487516
MM472074;MM472074;Cc1ccc(C(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1;NVCGCCVEGKNTRF-NRFANRHFSA-N;488.95;5.35;118727596;CHEMBL3398624;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-4.26;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.00005495408738576248
MM472075;MM472075;COc1cc(F)c(C(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1;HNWLIQJSOKYYOW-FQEVSTJZSA-N;522.94;5.19;118727598;CHEMBL3398626;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3399898/target=_blank>CHEMBL3399898</a>;;-4.63;Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR.: Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett, Volume 25 (7), 2015;PAMPA;0.00002344228815319923
MM471646;MM471646;O=C(O)CCCN1CC(C(=O)O)Oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc21;;515.61;5.78;23124680;CHEMBL3401687;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404762/target=_blank>CHEMBL3404762</a>;;-7;Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J.: Discovery of a potent, orally available dual CysLTâ‚� and CysLTâ‚‚ antagonist with dicarboxylic acid. Bioorg Med Chem, Volume 23 (9), 2015;PAMPA;0.0000001
MM471647;MM471647;O=C(O)CCCn1cc(C(=O)O)c(=O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc21;;541.6;5.97;118729614;CHEMBL3403188;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404762/target=_blank>CHEMBL3404762</a>;;-4.92;Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J.: Discovery of a potent, orally available dual CysLTâ‚� and CysLTâ‚‚ antagonist with dicarboxylic acid. Bioorg Med Chem, Volume 23 (9), 2015;PAMPA;0.000012022644346174132
MM471648;MM471648;O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc21;;527.62;6.54;11853184;CHEMBL3403190;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404762/target=_blank>CHEMBL3404762</a>;;-6.1;Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J.: Discovery of a potent, orally available dual CysLTâ‚� and CysLTâ‚‚ antagonist with dicarboxylic acid. Bioorg Med Chem, Volume 23 (9), 2015;PAMPA;0.0000007943282347242822
MM471648;MM471648;O=C(O)CCCn1cc(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc21;;527.62;6.54;11853184;CHEMBL3403190;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.74;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000018197008586099826
MM471396;MM471396;OCC1OC(Oc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)C(O)C(O)C1O;;400.39;-0.29;70895820;CHEMBL3417099;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-8.8;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000000001584893192461111
MM471397;MM471397;N#CNC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;;400.39;-0.26;118734567;CHEMBL3417100;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-7;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000001
MM471398;MM471398;N#Cc1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1;;391.81;1.06;90642931;CHEMBL3417101;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4015741/target=_blank>CHEMBL4015741</a>;;-5.2;Mayer K, Eris D, Schwardt O, Sager CP, Rabbani S, Kleeb S, Ernst B.: Urinary Tract Infection: Which Conformation of the Bacterial Lectin FimH Is Therapeutically Relevant? J Med Chem, Volume 60 (13), 2017;PAMPA;0.00000630957344480193
MM471398;MM471398;N#Cc1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1;;391.81;1.06;90642931;CHEMBL3417101;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-5.2;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.00000630957344480193
MM471389;MM471389;NC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;IDLZIWXYDQEECE-GJGATLCTSA-N;375.38;-0.37;118734568;CHEMBL3417103;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-6.8;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000001584893192461114
MM471390;MM471390;CNC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;ZJRAHAOGKBGQKG-JGLNRKDHSA-N;389.4;-0.11;118734569;CHEMBL3417104;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-9.2;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000000006309573444801942
MM471392;MM471392;CS(=O)(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;LBNMSMJAVMIAAT-GFEQUFNTSA-N;410.44;-0.06;67258811;CHEMBL3417106;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-7.2;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000000630957344480193
MM471393;MM471393;CNS(=O)(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;CVQPQNFDTNLHAE-GFEQUFNTSA-N;425.46;-0.56;67261671;CHEMBL3417107;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-8.6;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000000002511886431509582
MM471394;MM471394;OCC1OC(Oc2ccc(-c3cc(F)c(O)c(F)c3)cc2)C(O)C(O)C1O;;384.33;0.52;67258443;CHEMBL3417108;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419536/target=_blank>CHEMBL3419536</a>;;-8.8;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000000001584893192461111
MM471958;MM471958;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)Cn1ccnc1;;504.54;3.18;118737836;CHEMBL3427461;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.47;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.000033884415613920276
MM471959;MM471959;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)CN1CCCC1;;507.58;3.37;118737837;CHEMBL3427462;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.55;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.00002818382931264455
MM471960;MM471960;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)CN1CCCCC1;;521.61;3.76;118737838;CHEMBL3427463;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.36;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.000043651583224016566
MM471961;MM471961;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)CN1CCOCC1;;523.58;2.61;118737839;CHEMBL3427464;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.3;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.00005011872336272725
MM471962;MM471962;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)CN1CCN(C)CC1;;536.63;2.53;118737840;CHEMBL3427465;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.81;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.000015488166189124828
MM471963;MM471963;CC(=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O)COC(=O)CN(C)C;;481.55;2.84;118737841;CHEMBL3427466;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.24;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.000057543993733715664
MM471964;MM471964;CCN(CC)CC(=O)OCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O;;509.6;3.62;118737842;CHEMBL3427467;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-4.2;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.00006309573444801929
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-8.7;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000000019952623149688828
MM472264;MM472264;CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O;NUJWKQSEJDYCDB-GNRVTEMESA-N;491.6;5.34;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-4.28;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.00005248074602497723
MM472077;MM472077;O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2;RGDHGNPUKLLPLT-UHFFFAOYSA-N;580.54;5.51;91885577;CHEMBL3581734;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3583918/target=_blank>CHEMBL3583918</a>;;-4.4;Sato K, Takahagi H, Yoshikawa T, Morimoto S, Takai T, Hidaka K, Kamaura M, Kubo O, Adachi R, Ishii T, Maki T, Mochida T, Takekawa S, Nakakariya M, Amano N, Kitazaki T.: Discovery of a Novel Series of N-Phenylindoline-5-sulfonamide Derivatives as Potent, Selective, and Orally Bioavailable Acyl CoA:Monoacylglycerol Acyltransferase-2 Inhibitors. J Med Chem, Volume 58 (9), 2015;PAMPA;0.000039810717055349695
MM472076;MM472076;O=C1NCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2;YVXDLDVRCSNFPF-UHFFFAOYSA-N;581.52;4.91;122179046;CHEMBL3581736;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3583918/target=_blank>CHEMBL3583918</a>;;-5.03;Sato K, Takahagi H, Yoshikawa T, Morimoto S, Takai T, Hidaka K, Kamaura M, Kubo O, Adachi R, Ishii T, Maki T, Mochida T, Takekawa S, Nakakariya M, Amano N, Kitazaki T.: Discovery of a Novel Series of N-Phenylindoline-5-sulfonamide Derivatives as Potent, Selective, and Orally Bioavailable Acyl CoA:Monoacylglycerol Acyltransferase-2 Inhibitors. J Med Chem, Volume 58 (9), 2015;PAMPA;0.000009332543007969906
MM471966;MM471966;c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1;XQYPDQDCEUEGEZ-UHFFFAOYSA-N;262.27;3.28;122180479;CHEMBL3586622;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-5.28;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.000005248074602497723
MM471967;MM471967;FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)no1;WUCCIHPTYOFNDJ-UHFFFAOYSA-N;330.27;4.3;122180495;CHEMBL3586638;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-5.32;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.00000478630092322638
MM471968;MM471968;Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1;WDSQNMSWLYROHT-UHFFFAOYSA-N;341.17;4.04;122180501;CHEMBL3586644;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-4.95;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.00001122018454301963
MM471969;MM471969;Clc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1;KYGBWCBTIJLPCN-UHFFFAOYSA-N;296.72;3.93;122180502;CHEMBL3586645;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-4.99;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.000010232929922807536
MM471970;MM471970;Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1;LBOBFSYTLJJUGA-UHFFFAOYSA-N;280.26;3.42;122180503;CHEMBL3586646;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-4.71;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.000019498445997580456
MM471971;MM471971;OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1;RFJSAPHKUYDIBR-UHFFFAOYSA-N;348.41;3.99;122180507;CHEMBL3586650;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-5.11;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.00000776247116628691
MM471972;MM471972;c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)no3)ccc2c1;VTPHOSVCGFGYKL-UHFFFAOYSA-N;312.33;4.43;122180509;CHEMBL3586652;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-5.06;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.000008709635899560814
MM471973;MM471973;CNCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1;QMDKVNSQXPVCRD-RQNOJGIXSA-N;442.6;3.47;91668547;CHEMBL3589039;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3591662/target=_blank>CHEMBL3591662</a>;;-7;Mitchell LH, Drew AE, Ribich SA, Rioux N, Swinger KK, Jacques SL, Lingaraj T, Boriack-Sjodin PA, Waters NJ, Wigle TJ, Moradei O, Jin L, Riera T, Porter-Scott M, Moyer MP, Smith JJ, Chesworth R, Copeland RA.: Aryl Pyrazoles as Potent Inhibitors of Arginine Methyltransferases: Identification of the First PRMT6 Tool Compound. ACS Med Chem Lett, Volume 6 (6), 2015;PAMPA;0.0000001
MM471976;MM471976;N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1;XFSMWLHLZSVJAB-UHFFFAOYSA-N;361.41;2.01;15953526;CHEMBL3593771;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3594795/target=_blank>CHEMBL3594795</a>;;-4.59;Nakajima Y, Inoue T, Nakai K, Mukoyoshi K, Hamaguchi H, Hatanaka K, Sasaki H, Tanaka A, Takahashi F, Kunikawa S, Usuda H, Moritomo A, Higashi Y, Inami M, Shirakami S.: Synthesis and evaluation of novel 1H-pyrrolo[2,3-b]pyridine-5-carboxamide derivatives as potent and orally efficacious immunomodulators targeting JAK3. Bioorg Med Chem, Volume 23 (15), 2015;PAMPA;0.000025703957827688645
MM471975;MM471975;N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1;OHNNRNYUHNGDNO-LSDHHAIUSA-N;379.4;1.96;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3594795/target=_blank>CHEMBL3594795</a>;;-5.05;Nakajima Y, Inoue T, Nakai K, Mukoyoshi K, Hamaguchi H, Hatanaka K, Sasaki H, Tanaka A, Takahashi F, Kunikawa S, Usuda H, Moritomo A, Higashi Y, Inami M, Shirakami S.: Synthesis and evaluation of novel 1H-pyrrolo[2,3-b]pyridine-5-carboxamide derivatives as potent and orally efficacious immunomodulators targeting JAK3. Bioorg Med Chem, Volume 23 (15), 2015;PAMPA;0.00000891250938133746
MM471974;MM471974;N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)C(F)C2)nc1;OHNNRNYUHNGDNO-CABCVRRESA-N;379.4;1.96;59291951;CHEMBL3593778;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3594795/target=_blank>CHEMBL3594795</a>;;-5.3;Nakajima Y, Inoue T, Nakai K, Mukoyoshi K, Hamaguchi H, Hatanaka K, Sasaki H, Tanaka A, Takahashi F, Kunikawa S, Usuda H, Moritomo A, Higashi Y, Inami M, Shirakami S.: Synthesis and evaluation of novel 1H-pyrrolo[2,3-b]pyridine-5-carboxamide derivatives as potent and orally efficacious immunomodulators targeting JAK3. Bioorg Med Chem, Volume 23 (15), 2015;PAMPA;0.000005011872336272725
MM471977;MM471977;Cc1c(Cl)cccc1CCCCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)cn(CC(=O)O)c23)cc1;;560.09;7.67;122183684;CHEMBL3597527;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.85;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000014125375446227554
MM471978;MM471978;Cc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(=O)O;;579.62;7.43;122183687;CHEMBL3597530;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.59;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000025703957827688647
MM471979;MM471979;Cc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4c(F)c(F)cc(F)c4F)cc3)c2n1CC(=O)O;;597.61;7.57;122183688;CHEMBL3597531;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-6.3;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000005011872336272725
MM471980;MM471980;Cc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(=O)O;;597.61;7.57;122183689;CHEMBL3597532;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-6.52;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000003019951720402019
MM471981;MM471981;Cc1c(CCCC(=O)O)c2cccc(C=Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)O;;597.61;7.57;87131159;CHEMBL3597533;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-6.52;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000003019951720402019
MM471982;MM471982;Cc1c(F)cccc1CCCCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1;;557.66;7.46;122183690;CHEMBL3597534;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.82;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000015135612484362072
MM471983;MM471983;Cc1c(Cl)cccc1CCCCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1;;574.12;7.98;66739117;CHEMBL3597535;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.82;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000015135612484362072
MM471984;MM471984;Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CC(=O)O)c23)cc1;XNFPKWJBSFIUNB-UHFFFAOYSA-N;558.07;6.81;122183752;CHEMBL3597617;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-6.15;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000007079457843841374
MM471985;MM471985;Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1;HMRYVKBVRIXMOC-UHFFFAOYSA-N;572.1;7.2;122183753;CHEMBL3597618;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.49;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.000003235936569296281
MM471986;MM471986;Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCC(=O)O)c23)cc1;VWQZNSNDHXIKHH-UHFFFAOYSA-N;558.07;6.81;122183754;CHEMBL3597619;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.14;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.000007244359600749906
MM471987;MM471987;Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCC(=O)O)c23)cc1;YNAKCKVBIRBVSO-UHFFFAOYSA-N;572.1;7.2;122183755;CHEMBL3597620;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.44;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000036307805477010103
MM471988;MM471988;Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCC(=O)O)c23)cc1;FXHVWKSLLGLWNF-UHFFFAOYSA-N;586.13;7.6;122183756;CHEMBL3597621;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3599264/target=_blank>CHEMBL3599264</a>;;-5.52;Itadani S, Yashiro K, Aratani Y, Sekiguchi T, Kinoshita A, Moriguchi H, Ohta N, Takahashi S, Ishida A, Tajima Y, Hisaichi K, Ima M, Ueda J, Egashira H, Sekioka T, Kadode M, Yonetomi Y, Nakao T, Inoue A, Nomura H, Kitamine T, Fujita M, Nabe T, Yamaura Y, Matsumura N, Imagawa A, Nakayama Y, Takeuchi J, Ohmoto K.: Discovery of Gemilukast (ONO-6950), a Dual CysLT1 and CysLT2 Antagonist As a Therapeutic Agent for Asthma. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0000030199517204020193
MM471665;MM471665;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;WRYMAGLGOZIEQC-BBYXVEBWSA-N;721.93;2.72;42639974;CHEMBL3616775;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.28;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000005248074602497723
MM471664;MM471664;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc(n2)C(CC(C)C)NC(=O)C2CCCN2C1=O;VYYBCILESAYSSU-ABJITVNWSA-N;721.93;2.72;122189792;CHEMBL3616776;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.25;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000005623413251903491
MM471663;MM471663;CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc1n2;XRBJRRUDGYDQMD-ABJITVNWSA-N;721.93;2.72;122189793;CHEMBL3616777;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.28;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000005248074602497723
MM471662;MM471662;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc(n2)C(C(C)C)NC(=O)C2CCCN2C1=O;TVYRJMOFWNDDGD-HIFWOLGQSA-N;707.9;2.33;122189794;CHEMBL3616778;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.32;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.00000478630092322638
MM471661;MM471661;CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc1n2;HEXGUSGVAUKXFA-HIFWOLGQSA-N;707.9;2.33;122189795;CHEMBL3616779;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.31;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000004897788193684467
MM471660;MM471660;CC(C)C1NC(=O)c2csc(n2)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O;ZJZYPFMFNGDOEQ-POPCVQDUSA-N;721.93;2.57;122189796;CHEMBL3616780;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.33;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000004677351412871981
MM471659;MM471659;CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc1n2;BTAGUDKMHRNOJG-ANSWJGDTSA-N;709.87;1.05;122189797;CHEMBL3616781;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-6.7;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.00000019952623149688787
MM471658;MM471658;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;QPNBXLHLCGFWJX-KUXUZMBDSA-N;735.95;3.06;122189798;CHEMBL3616782;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-6.3;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.0000005011872336272725
MM471657;MM471657;CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)c2csc1n2;LBPNFHXZFSPLPM-KUXUZMBDSA-N;735.95;3.06;122189799;CHEMBL3616783;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.89;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000001288249551693135
MM471656;MM471656;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;SBMUNCPYFGCZIQ-YQZNXJQNSA-N;735.95;3.06;122189800;CHEMBL3616784;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-4.96;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000010964781961431852
MM471655;MM471655;CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)c2csc1n2;BQTAMBWEFHWTBU-FOIAGIETSA-N;721.93;2.67;122189801;CHEMBL3616785;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.04;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000009120108393559096
MM471654;MM471654;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;QNILUMLOKSTVOM-XSOUIOSLSA-N;764.01;3.75;122189802;CHEMBL3616786;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.66;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.0000021877616239495517
MM471653;MM471653;CCC(C)C1NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O;MAVYAHYLEKLCNP-FQOMANLJSA-N;764.01;3.75;122189803;CHEMBL3616787;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.21;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000006165950018614822
MM471652;MM471652;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;NMJOBNXJXFKPSI-ICCDRXOOSA-N;764.01;3.75;122189804;CHEMBL3616788;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.33;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000004677351412871981
MM471651;MM471651;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)(C)C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;HIVTXBSWOJIFPY-MZMJYJJTSA-N;778.03;4.09;122189805;CHEMBL3616789;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.68;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.0000020892961308540407
MM471650;MM471650;CCC(C)C1NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C1=O;SVQGJGIIXWJVFW-VNVWLANGSA-N;778.03;4.09;122189806;CHEMBL3616790;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-5.82;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.0000015135612484362072
MM471649;MM471649;CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)NC(=O)c2csc(n2)C(C(C)CC)NC(=O)C2CCCN2C1=O;GZWPGOBWQGMSJI-RIRKSLKXSA-N;778.03;4.09;122189807;CHEMBL3616791;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620851/target=_blank>CHEMBL3620851</a>;;-4.76;Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.: Going Out on a Limb: Delineating The Effects of Î˛-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues. J Med Chem, Volume 58 (18), 2015;PAMPA;0.000017378008287493764
MM471989;MM471989;CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CCC[C@]21C;JYSJXBUZXYKFST-LGIRGXTLSA-N;515.59;6.49;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620239/target=_blank>CHEMBL3620239</a>;;-4.2;Ling T, Tran M, GonzĂˇlez MA, Gautam LN, Connelly M, Wood RK, Fatima I, Miranda-Carboni G, Rivas F.: (+)-Dehydroabietylamine derivatives target triple-negative breast cancer. Eur J Med Chem, Volume 102, 2015;PAMPA;0.00006309573444801929
MM471990;MM471990;O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1;;377.4;2.52;101882871;CHEMBL3621881;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624706/target=_blank>CHEMBL3624706</a>;;-6.16;England KS, Tumber A, Krojer T, Scozzafava G, Ng SS, Daniel M, Szykowska A, Che K, von Delft F, Burgess-Brown NA, Kawamura A, Schofield CJ, Brennan PE.: Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor. Medchemcomm, Volume 5 (12), 2014;PAMPA;0.0000006918309709189363
MM471991;MM471991;COC(=O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1;;391.43;2.6;122191483;CHEMBL3621883;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624706/target=_blank>CHEMBL3624706</a>;;-4.28;England KS, Tumber A, Krojer T, Scozzafava G, Ng SS, Daniel M, Szykowska A, Che K, von Delft F, Burgess-Brown NA, Kawamura A, Schofield CJ, Brennan PE.: Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor. Medchemcomm, Volume 5 (12), 2014;PAMPA;0.00005248074602497723
MM472078;MM472078;CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21;IHSTUTBJVPZZHZ-UHFFFAOYSA-N;449.58;4.53;58180596;CHEMBL3622137;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625500/target=_blank>CHEMBL3625500</a>;;-4.27;Hart AC, Schroeder GM, Wan H, Grebinski J, Inghrim J, Kempson J, Guo J, Pitts WJ, Tokarski JS, Sack JS, Khan JA, Lippy J, Lorenzi MV, You D, McDevitt T, Vuppugalla R, Zhang Y, Lombardo LJ, Trainor GL, Purandare AV.: Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors. ACS Med Chem Lett, Volume 6 (8), 2015;PAMPA;0.000053703179637025325
MM471666;MM471666;CNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C;;252.3;0.41;46870654;CHEMBL3623482;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-5.23;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000005888436553555884
MM471667;MM471667;CCNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C;;266.32;0.8;46870652;CHEMBL3623483;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-5.23;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000005888436553555884
MM471668;MM471668;CN1C(C(=O)NC2CC2)=Cc2ccccc2S1(=O)=O;;278.33;0.94;46870657;CHEMBL3623484;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-5.23;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000005888436553555884
MM471669;MM471669;CCCNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C;;280.35;1.19;46870656;CHEMBL3623485;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-5.23;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000005888436553555884
MM471670;MM471670;CN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O;;312.78;1.51;46870465;CHEMBL3623486;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-4.92;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012022644346174132
MM471671;MM471671;CC1=C(C(=O)NC2CC2)N(C)S(=O)(=O)c2ccccc21;;292.36;1.33;122192527;CHEMBL3623488;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-4.92;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012022644346174132
MM471672;MM471672;CN1C(C(=O)NC2CC2)=C(C2CC2)c2ccccc2S1(=O)=O;;318.4;1.72;122192528;CHEMBL3623489;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3625611/target=_blank>CHEMBL3625611</a>;;-4.92;Tanaka T, Yajima N, Tanitame A, Kiyoshi T, Miura Y.: Discovery of benzothiazine derivatives as novel, orally-active anti-epileptic drug candidates with broad anticonvulsant effect. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012022644346174132
MM471673;MM471673;CCOC(=O)N1C2CCC1CC(CN1CCC(N3Cc4ccccc4NC3=O)C1)C2;BUYVTPGEWYQFCF-RSPOEFSDSA-N;412.53;3.51;122195090;CHEMBL3633184;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635139/target=_blank>CHEMBL3635139</a>;;-4.27;Uruno Y, Konishi Y, Suwa A, Takai K, Tojo K, Nakako T, Sakai M, Enomoto T, Matsuda H, Kitamura A, Sumiyoshi T.: Discovery of dihydroquinazolinone derivatives as potent, selective, and CNS-penetrant M(1) and M(4) muscarinic acetylcholine receptors agonists. Bioorg Med Chem Lett, Volume 25 (22), 2015;PAMPA;0.000053703179637025325
MM471516;MM471516;Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C;;465.64;5.63;2858523;CHEMBL374350;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176518/target=_blank>CHEMBL1176518</a>;;-3.36;Peddibhotla S, Shi R, Khan P, Smith LH, Mangravita-Novo A, Vicchiarelli M, Su Y, Okolotowicz KJ, Cashman JR, Reed JC, Roth GP.: Inhibition of protein kinase C-driven nuclear factor-kappaB activation: synthesis, structure-activity relationship, and pharmacological profiling of pathway specific benzimidazole probe molecules. J Med Chem, Volume 53 (12), 2010;PAMPA;0.0004365158322401661
MM472079;MM472079;COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(ncnc4-c4ccccn4)C3)c12;;495.5;2.08;44555664;CHEMBL3746511;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3749028/target=_blank>CHEMBL3749028</a>;;-4.53;Swidorski JJ, Liu Z, Yin Z, Wang T, Carini DJ, Rahematpura S, Zheng M, Johnson K, Zhang S, Lin PF, Parker DD, Li W, Meanwell NA, Hamann LG, Regueiro-Ren A.: Inhibitors of HIV-1 attachment: The discovery and structure-activity relationships of tetrahydroisoquinolines as replacements for the piperazine benzamide in the 3-glyoxylyl 6-azaindole pharmacophore. Bioorg Med Chem Lett, Volume 26 (1), 2016;PAMPA;0.00002951209226666384
MM472080;MM472080;CCN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1(C(=O)N2C4CCC2CN(C)C4)CC1c1cc(OC)ccc1-3;SCOZLIDMZQPYPL-UHFFFAOYSA-N;673.88;5.08;25151003;CHEMBL3759378;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3762773/target=_blank>CHEMBL3762773</a>;;-4.25;Hewawasam P, Tu Y, Gao M, Hanumegowda U, Knipe J, Lemm JA, Parker DD, Rigat KL, Roberts SB, Meanwell NA, Kadow JF.: Discovery and preclinical evaluation of potent, orally bioavailable, metabolically stable cyclopropylindolobenzazepine acylsulfonamides as thumb site 1 inhibitors of the hepatitis c virus NS5B RNA-dependent, RNA polymerase. Bioorg Med Chem Lett, Volume 26 (3), 2016;PAMPA;0.00005623413251903491
MM472081;MM472081;COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3CCC3)cc21;MGIQLBCZSZRNNJ-UHFFFAOYSA-N;671.86;4.84;42641492;CHEMBL3759774;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3762773/target=_blank>CHEMBL3762773</a>;;-4.18;Hewawasam P, Tu Y, Gao M, Hanumegowda U, Knipe J, Lemm JA, Parker DD, Rigat KL, Roberts SB, Meanwell NA, Kadow JF.: Discovery and preclinical evaluation of potent, orally bioavailable, metabolically stable cyclopropylindolobenzazepine acylsulfonamides as thumb site 1 inhibitors of the hepatitis c virus NS5B RNA-dependent, RNA polymerase. Bioorg Med Chem Lett, Volume 26 (3), 2016;PAMPA;0.00006606934480075965
MM471993;MM471993;Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCOCC3)cc2)[nH]c1=O;UBCUBPKNCZZRLM-UHFFFAOYSA-N;473.4;4.45;137175227;CHEMBL3787239;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3791521/target=_blank>CHEMBL3791521</a>;;-4.66;Tintori C, Brai A, Dasso Lang MC, Deodato D, Greco AM, Bizzarri BM, Cascone L, Casian A, Zamperini C, Dreassi E, Crespan E, Maga G, Vanham G, Ceresola E, Canducci F, AriĂ«n KK, Botta M.: Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family. J Med Chem, Volume 59 (6), 2016;PAMPA;0.00002187761623949552
MM471995;MM471995;Cc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O;HPEPSXQDXQIPLK-UHFFFAOYSA-N;500.47;4.93;137175143;CHEMBL3787451;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3791521/target=_blank>CHEMBL3791521</a>;;-6.04;Tintori C, Brai A, Dasso Lang MC, Deodato D, Greco AM, Bizzarri BM, Cascone L, Casian A, Zamperini C, Dreassi E, Crespan E, Maga G, Vanham G, Ceresola E, Canducci F, AriĂ«n KK, Botta M.: Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family. J Med Chem, Volume 59 (6), 2016;PAMPA;0.0000009120108393559096
MM471997;MM471997;COc1ccc(CN(C)c2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1;;399.44;4.15;137175147;CHEMBL3787597;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3791521/target=_blank>CHEMBL3791521</a>;;-5.26;Tintori C, Brai A, Dasso Lang MC, Deodato D, Greco AM, Bizzarri BM, Cascone L, Casian A, Zamperini C, Dreassi E, Crespan E, Maga G, Vanham G, Ceresola E, Canducci F, AriĂ«n KK, Botta M.: Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family. J Med Chem, Volume 59 (6), 2016;PAMPA;0.0000054954087385762485
MM471994;MM471994;Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O;;486.45;4.36;137175228;CHEMBL3787620;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3791521/target=_blank>CHEMBL3791521</a>;;-5.86;Tintori C, Brai A, Dasso Lang MC, Deodato D, Greco AM, Bizzarri BM, Cascone L, Casian A, Zamperini C, Dreassi E, Crespan E, Maga G, Vanham G, Ceresola E, Canducci F, AriĂ«n KK, Botta M.: Development and in Vitro Evaluation of a Microbicide Gel Formulation for a Novel Non-Nucleoside Reverse Transcriptase Inhibitor Belonging to the N-Dihydroalkyloxybenzyloxopyrimidines (N-DABOs) Family. J Med Chem, Volume 59 (6), 2016;PAMPA;0.0000013803842646028838
MM471687;MM471687;O=C(O)c1c(O)c(F)c(F)c(F)c1F;;210.08;1.65;11020133;CHEMBL3793496;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3873507/target=_blank>CHEMBL3873507</a>;;-7;Shchegol'kov EV, Shchur IV, Burgart YV, Saloutin VI, Trefilova AN, Ljushina GA, Solodnikov SY, Markova LN, Maslova VV, Krasnykh OP, Borisevich SS, Khursan SL.: Polyfluorinated salicylic acid derivatives as analogs of known drugs: Synthesis, molecular docking and biological evaluation. Bioorg Med Chem, Volume 25 (1), 2017;PAMPA;0.0000001
MM472082;MM472082;O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1;RRPYZEWVBYBTJC-UHFFFAOYSA-N;470.41;4.59;46835922;CHEMBL3794064;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3803548/target=_blank>CHEMBL3803548</a>;;-3.99;Watterson SH, Guo J, Spergel SH, Langevine CM, Moquin RV, Shen DR, Yarde M, Cvijic ME, Banas D, Liu R, Suchard SJ, Gillooly K, Taylor T, Rex-Rabe S, Shuster DJ, McIntyre KW, Cornelius G, D'Arienzo C, Marino A, Balimane P, Warrack B, Salter-Cid L, McKinnon M, Barrish JC, Carter PH, Pitts WJ, Xie J, Dyckman AJ.: Potent and Selective Agonists of Sphingosine 1-Phosphate 1 (S1P1): Discovery and SAR of a Novel Isoxazole Based Series. J Med Chem, Volume 59 (6), 2016;PAMPA;0.00010232929922807536
MM472001;MM472001;CC(=O)NOCCc1ccccc1;RAQUZYWMEJZUFJ-UHFFFAOYSA-N;179.22;1.3;13352732;CHEMBL3797269;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.34;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000004570881896148752
MM471404;MM471404;CS(=O)(=O)NC(=O)NCc1ccccc1;;228.27;0.45;67748714;CHEMBL3797397;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-6.58;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000026302679918953816
MM471404;MM471404;CS(=O)(=O)NC(=O)NCc1ccccc1;;228.27;0.45;67748714;CHEMBL3797397;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.61;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000024547089156850283
MM471413;MM471413;O=c1cc(Cc2ccccc2)o[nH]1;SCVUKJARUFFBII-UHFFFAOYSA-N;175.19;1.97;13352927;CHEMBL3797502;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.33;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000004677351412871981
MM472000;MM472000;CONC(=O)CCc1ccccc1;HMXIQGDRQJPMQI-UHFFFAOYSA-N;179.22;1.3;13836226;CHEMBL3797641;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.14;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000007244359600749906
MM471416;MM471416;CC1=C(O)C(Cc2ccccc2)CC1=O;GWGQROXXNKCSLW-UHFFFAOYSA-N;202.25;2.65;127046601;CHEMBL3797648;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.58;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000026302679918953816
MM471409;MM471409;O=c1[nH]c(CCc2ccccc2)no1;;190.2;1.15;136117028;CHEMBL3798285;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.91;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000012302687708123811
MM471409;MM471409;O=c1[nH]c(CCc2ccccc2)no1;;190.2;1.15;136117028;CHEMBL3798285;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.91;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000012302687708123811
MM471400;MM471400;NS(=O)(=O)CCc1ccccc1;;185.25;0.52;204808;CHEMBL3798695;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.67;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000021379620895022326
MM471400;MM471400;NS(=O)(=O)CCc1ccccc1;;185.25;0.52;204808;CHEMBL3798695;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.67;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000021379620895022326
MM471415;MM471415;O=C1C=C(O)C(Cc2ccccc2)C1;MUZSAHAQLBVTPM-UHFFFAOYSA-N;188.23;2.26;127048070;CHEMBL3798724;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.67;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000021379620895022324
MM471410;MM471410;O=c1[nH]c(CCc2ccccc2)ns1;;206.27;1.62;137224948;CHEMBL3798958;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-4.94;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000011481536214968817
MM471410;MM471410;O=c1[nH]c(CCc2ccccc2)ns1;;206.27;1.62;137224948;CHEMBL3798958;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-4.94;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000011481536214968817
MM471406;MM471406;c1ccc(CCc2nn[nH]n2)cc1;;174.21;0.98;223452;CHEMBL3799425;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-6.32;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000000478630092322638
MM471406;MM471406;c1ccc(CCc2nn[nH]n2)cc1;;174.21;0.98;223452;CHEMBL3799425;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.33;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000004677351412871981
MM471402;MM471402;CS(=O)(=O)NC(=O)CCc1ccccc1;;227.29;0.7;47232700;CHEMBL3799709;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-6.46;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000034673685045253164
MM471402;MM471402;CS(=O)(=O)NC(=O)CCc1ccccc1;;227.29;0.7;47232700;CHEMBL3799709;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.46;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000034673685045253164
MM471403;MM471403;CN(C)S(=O)(=O)NC(=O)CCc1ccccc1;;256.33;0.54;47363067;CHEMBL3799731;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.82;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000015135612484362072
MM471403;MM471403;CN(C)S(=O)(=O)NC(=O)CCc1ccccc1;;256.33;0.54;47363067;CHEMBL3799731;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.81;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000015488166189124828
MM471411;MM471411;O=S1N=C(CCc2ccccc2)NO1;YBZGIOKQLBGMBC-UHFFFAOYSA-N;210.26;1.13;127047938;CHEMBL3799830;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.96;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000010964781961431852
MM471399;MM471399;O=[PH](O)CCc1ccccc1;;170.15;1.7;;CHEMBL3799900;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-7.77;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000001698243652461746
MM471399;MM471399;O=[PH](O)CCc1ccccc1;;170.15;1.7;;CHEMBL3799900;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-7.77;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00000001698243652461746
MM471412;MM471412;S=c1nc(CCc2ccccc2)[nH]o1;ASNKYVLXSCWECJ-UHFFFAOYSA-N;206.27;2.52;62956691;CHEMBL3800111;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-6.49;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000003235936569296281
MM471414;MM471414;O=C1CC(=O)C(Cc2ccccc2)N1;KXJCIAXLTIETRA-UHFFFAOYSA-N;189.21;0.69;13197669;CHEMBL3800207;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-5.6;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000025118864315095823
MM472117;MM472117;COc1ccc2cc1CCC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1;;617.7;4.6;86343587;CHEMBL3889510;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871152/target=_blank>CHEMBL3871152</a>;;-4.27;Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.000053703179637025325
MM471685;MM471685;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCCn4ccnc4)CCC3(C)CCC12C;JUJKMJAXAIXDRM-GTKRWHGSSA-N;557.78;7.02;134137508;CHEMBL3894339;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-6.22;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.0000006025595860743581
MM472090;MM472090;CN1CCC(C)(C2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CC1;BWWTUVDRVAUSCR-UHFFFAOYSA-N;359.45;2.66;134133758;CHEMBL3897162;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861799/target=_blank>CHEMBL3861799</a>;;-4.68;Woolford AJ, Day PJ, BĂ©nĂ©ton V, Berdini V, Coyle JE, Dudit Y, Grondin P, Huet P, Lee LY, Manas ES, McMenamin RL, Murray CW, Page LW, Patel VK, Potvain F, Rich SJ, Sang Y, Somers DO, Trottet L, Wan Z, Zhang X.: Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>). J Med Chem, Volume 59 (23), 2016;PAMPA;0.00002089296130854041
MM472083;MM472083;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1;;611.67;5.86;72550813;CHEMBL3898371;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3855503/target=_blank>CHEMBL3855503</a>;;-4.93;Ladziata VU, Glunz PW, Zou Y, Zhang X, Jiang W, Jacutin-Porte S, Cheney DL, Wei A, Luettgen JM, Harper TM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.000011748975549395302
MM472089;MM472089;Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O;;572.61;4.4;86582336;CHEMBL3900554;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3858953/target=_blank>CHEMBL3858953</a>;;-4.14;Watterson SH, De Lucca GV, Shi Q, Langevine CM, Liu Q, Batt DG, Beaudoin Bertrand M, Gong H, Dai J, Yip S, Li P, Sun D, Wu DR, Wang C, Zhang Y, Traeger SC, Pattoli MA, Skala S, Cheng L, Obermeier MT, Vickery R, Discenza LN, D'Arienzo CJ, Zhang Y, Heimrich E, Gillooly KM, Taylor TL, Pulicicchio C, McIntyre KW, Galella MA, Tebben AJ, Muckelbauer JK, Chang C, Rampulla R, Mathur A, Salter-Cid L, Barrish JC, Carter PH, Fura A, Burke JR, Tino JA.: Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J Med Chem, Volume 59 (19), 2016;PAMPA;0.00007244359600749906
MM472104;MM472104;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(C)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;JSTISVSMTAUNFT-AKGWNBJDSA-N;676.79;5.73;25001819;CHEMBL3902535;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.77;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001698243652461746
MM471683;MM471683;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN4CCOCC4)CCC3(C)CCC12C;AQUSDUJSHMMSQY-GTKRWHGSSA-N;562.8;6.06;134135604;CHEMBL3903308;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.94;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000011481536214968817
MM472113;MM472113;CC(=O)N(O)C(CS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(C)C;YXPTXTBBPCLWPQ-UHFFFAOYSA-N;562.65;3.56;136054475;CHEMBL3907007;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3868409/target=_blank>CHEMBL3868409</a>;;-4.34;Nara H, Sato K, Kaieda A, Oki H, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M.: Design, synthesis, and biological activity of novel, potent, and highly selective fused pyrimidine-2-carboxamide-4-one-based matrix metalloproteinase (MMP)-13 zinc-binding inhibitors. Bioorg Med Chem, Volume 24 (23), 2016;PAMPA;0.000045708818961487516
MM471681;MM471681;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN4CCCC4)CCC3(C)CCC12C;FYSKEGGIPNCCDV-GTKRWHGSSA-N;546.8;6.83;134143251;CHEMBL3916152;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.64;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.00002290867652767775
MM471794;MM471794;CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1;VFCMZLUYFAKLPR-UHFFFAOYSA-N;427.94;5.28;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.6;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000025118864315095823
MM472118;MM472118;COc1cc2cc(c1)C(Nc1ccc3c(N)ncc(F)c3c1)C(=O)N(C)Cc1cc(ccc1S(=O)(=O)C1CC1)NC(=O)CC2;;617.7;4.6;86343783;CHEMBL3917539;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871152/target=_blank>CHEMBL3871152</a>;;-4.54;Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.000028840315031266056
MM471476;MM471476;CCCCCCc1ccc(NC(=O)CCC(=O)O)cc1;SRDCUULDAZDTJU-UHFFFAOYSA-N;277.36;3.61;23635854;CHEMBL391785;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-4.32;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.000047863009232263804
MM472094;MM472094;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1;JAXUEOKMIODUOS-JTSJOTPCSA-N;661.78;5.71;134140132;CHEMBL3919296;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-6.7;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00000019952623149688787
MM472096;MM472096;CNC(=O)c1cccc(NC(C(=O)N2CCCC2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c2ccc(OC)c(OC)c2)c1;FVBPDJDCDXVVLW-PDDLMNHVSA-N;652.77;4.94;134139611;CHEMBL3921548;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001
MM472091;MM472091;CC1(C2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCS(=O)(=O)CC1;SYEMWCXBADSSGE-OAHLLOKOSA-N;394.47;2.14;122707120;CHEMBL3922315;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861799/target=_blank>CHEMBL3861799</a>;;-5.44;Woolford AJ, Day PJ, BĂ©nĂ©ton V, Berdini V, Coyle JE, Dudit Y, Grondin P, Huet P, Lee LY, Manas ES, McMenamin RL, Murray CW, Page LW, Patel VK, Potvain F, Rich SJ, Sang Y, Somers DO, Trottet L, Wan Z, Zhang X.: Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>). J Med Chem, Volume 59 (23), 2016;PAMPA;0.0000036307805477010103
MM471800;MM471800;CCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1;GWPZAFFIOBYFPC-UHFFFAOYSA-N;438;5.57;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.9;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000012589254117941661
MM471679;MM471679;CCN(CC)CCNC(=O)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1;ZIHPFKVTWNZDPH-GTKRWHGSSA-N;548.81;7.07;134140787;CHEMBL3925165;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.27;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000053703179637025325
MM472112;MM472112;CCOCCC1(Oc2ccc(-c3cccc(CNC(=O)c4nc5ccccc5c(=O)[nH]4)c3)cc2)C(=O)NC(=O)NC1=O;UGWWPGUNBPZMDD-UHFFFAOYSA-N;569.57;2.43;136054495;CHEMBL3926071;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3868409/target=_blank>CHEMBL3868409</a>;;-5.02;Nara H, Sato K, Kaieda A, Oki H, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M.: Design, synthesis, and biological activity of novel, potent, and highly selective fused pyrimidine-2-carboxamide-4-one-based matrix metalloproteinase (MMP)-13 zinc-binding inhibitors. Bioorg Med Chem, Volume 24 (23), 2016;PAMPA;0.000009549925860214369
MM472110;MM472110;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(c2F)C(=O)NC3)c2ccc(OC)c(OC)c2)c1;LDFNHHRVRPDDMT-AYWVHJORSA-N;668.74;4.96;134141032;CHEMBL3928051;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.8;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001584893192461114
MM472098;MM472098;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3nc[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;MKSPPMKQQXZJQN-PDDLMNHVSA-N;663.75;4.82;135910203;CHEMBL3930498;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-6.22;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.0000006025595860743581
MM472116;MM472116;CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)C(Nc2ccc3c(N)ncc(F)c3c2)C1=O;;587.68;4.59;86343785;CHEMBL3933476;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871152/target=_blank>CHEMBL3871152</a>;;-4.92;Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.000012022644346174132
MM472103;MM472103;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(Br)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;FUCLSMCPJUEZKS-DLFZDVPBSA-N;741.66;6.19;25001821;CHEMBL3935938;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.16;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00006918309709189363
MM472108;MM472108;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NC[C@@H]3C)c2ccc(OC)c(OC)c2)c1;QSGFPANUKSDPNC-ORPCDBMOSA-N;678.81;5.43;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.48;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000033113112148259076
MM472095;MM472095;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(c2)C(=O)NCC3)c2ccc(OC)c(OC)c2)c1;XGQHTIIEXCNFSG-DLFZDVPBSA-N;664.78;4.87;24999866;CHEMBL3940570;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.8;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001584893192461114
MM471680;MM471680;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN(C(C)C)C(C)C)CCC3(C)CCC12C;DFOXDAIWMLZPLA-SUNMMQDUSA-N;576.87;7.85;134145764;CHEMBL3944111;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.45;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000035481338923357534
MM472105;MM472105;CCc1c[nH]c(=O)c2cc(NC(C(=O)N3CCCC3c3cc(NC(=O)OC)ccc3S(=O)(=O)C(C)C)c3ccc(OC)c(OC)c3)ccc12;DOGQKPSHNITKEI-CYTLCNBWSA-N;690.82;5.99;25002152;CHEMBL3944886;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.36;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000043651583224016566
MM472102;MM472102;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(Cl)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;FBEAGFCSACTTHE-DLFZDVPBSA-N;697.21;6.08;25001820;CHEMBL3946156;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.36;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000043651583224016566
MM472093;MM472093;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2cccc(C(N)=O)c2)c2ccc(OC)c(OC)c2)c1;ZGFXBLAVLPKAMU-ABYGYWHVSA-N;638.74;4.68;134147357;CHEMBL3947087;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5.62;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.0000023988329190194897
MM472097;MM472097;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3cc[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;QMDGBKOOYLXRQW-DLFZDVPBSA-N;662.77;5.42;24999867;CHEMBL3949343;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5.06;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000008709635899560814
MM472115;MM472115;CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(ccc2S(=O)(=O)C2CC2)NC1=O;BCCZSVOMVPSNRH-GDLZYMKVSA-N;616.72;4.72;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871152/target=_blank>CHEMBL3871152</a>;;-4.66;Richter JM, Cheney DL, Bates JA, Wei A, Luettgen JM, Rendina AR, Harper TM, Narayanan R, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.00002187761623949552
MM471678;MM471678;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN(C)C)CCC3(C)CCC12C;DMDYLUPOMROPNN-CDKFMWKUSA-N;520.76;6.29;134144319;CHEMBL3952862;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.35;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.00004466835921509635
MM472107;MM472107;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(c2)C(=O)NCC3C)c2ccc(OC)c(OC)c2)c1;QSGFPANUKSDPNC-NTYRGRDKSA-N;678.81;5.43;134145094;CHEMBL3953609;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.42;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000038018939632056124
MM472092;MM472092;CC1(C2CC(=O)N(CCOc3ccc(F)c(F)c3)C2)CCS(=O)(=O)CC1;BTLIVXFEOFQGEG-CYBMUJFWSA-N;387.45;2.41;134155224;CHEMBL3957888;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861799/target=_blank>CHEMBL3861799</a>;;-4.77;Woolford AJ, Day PJ, BĂ©nĂ©ton V, Berdini V, Coyle JE, Dudit Y, Grondin P, Huet P, Lee LY, Manas ES, McMenamin RL, Murray CW, Page LW, Patel VK, Potvain F, Rich SJ, Sang Y, Somers DO, Trottet L, Wan Z, Zhang X.: Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>). J Med Chem, Volume 59 (23), 2016;PAMPA;0.00001698243652461746
MM472099;MM472099;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3cn[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;MQUVSOWBUJPWKF-PDDLMNHVSA-N;663.75;4.82;24999869;CHEMBL3958001;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5.12;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.000007585775750291836
MM471467;MM471467;CCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1;UMFRWWULZNWTFF-UHFFFAOYSA-N;345.57;6.28;23635364;CHEMBL396086;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-2.71;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.0019498445997580456
MM471473;MM471473;CC=CC(=O)c1ccc(CCCCCCC)cc1;LCSOCUYXJADQCV-RUDMXATFSA-N;244.38;4.96;23635476;CHEMBL396089;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-5.15;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.000007079457843841373
MM472109;MM472109;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2cc3c(cc2F)CNC3=O)c2ccc(OC)c(OC)c2)c1;BPIJQVAKJCDFPD-PDDLMNHVSA-N;668.74;4.96;25001205;CHEMBL3962367;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.8;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001584893192461114
MM471684;MM471684;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN4CCN(C)CC4)CCC3(C)CCC12C;AUHBBPFFPHASLO-WFVGHVPHSA-N;575.84;5.98;134150289;CHEMBL3965777;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.54;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000028840315031266056
MM472114;MM472114;CCN(CC)CCN(CC12CC(c3ccc(C(F)(F)F)cc3)(C1)C2)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2;DPBVEZITSOYBHD-UHFFFAOYSA-N;656.79;6.47;134150004;CHEMBL3967156;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871134/target=_blank>CHEMBL3871134</a>;;-4.15;Measom ND, Down KD, Hirst DJ, Jamieson C, Manas ES, Patel VK, Somers DO.: Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA<sub>2</sub> Inhibitor. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.00007079457843841373
MM471463;MM471463;CCCCCCc1ccc(C(=O)CCNCCC)cc1;IHAKHGFZWJHPER-UHFFFAOYSA-N;275.44;4.38;23635367;CHEMBL396873;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.6;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.00025118864315095795
MM472100;MM472100;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(c2)C(=O)NC3)c2ccc(OC)c(OC)c2)c1;BLILEDRECUJVDZ-PDDLMNHVSA-N;650.75;4.82;24999557;CHEMBL3969050;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5.74;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.0000018197008586099826
MM471682;MM471682;CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)NCCN4CCCCC4)CCC3(C)CCC12C;AMLLISBRXNRLSF-WFVGHVPHSA-N;560.82;7.22;134154032;CHEMBL3974252;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861292/target=_blank>CHEMBL3861292</a>;;-4.74;Jiang F, Wang HJ, Bao QC, Wang L, Jin YH, Zhang Q, Jiang D, You QD, Xu XL.: Optimization and biological evaluation of celastrol derivatives as Hsp90-Cdc37 interaction disruptors with improved druglike properties. Bioorg Med Chem, Volume 24 (21), 2016;PAMPA;0.000018197008586099827
MM472101;MM472101;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(F)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;OWZJHFYKSGTIJZ-DLFZDVPBSA-N;680.76;5.56;25002153;CHEMBL3977497;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-5;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00001
MM472111;MM472111;O=C(NCc1cccc(-c2ccc(CS(=O)(=O)Cc3n[nH]c(=O)[nH]3)cc2)c1)c1nc2ccccc2c(=O)[nH]1;GTZKIGXVCZWIAR-UHFFFAOYSA-N;530.57;2.05;136054487;CHEMBL3978380;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3868409/target=_blank>CHEMBL3868409</a>;;-6.15;Nara H, Sato K, Kaieda A, Oki H, Kuno H, Santou T, Kanzaki N, Terauchi J, Uchikawa O, Kori M.: Design, synthesis, and biological activity of novel, potent, and highly selective fused pyrimidine-2-carboxamide-4-one-based matrix metalloproteinase (MMP)-13 zinc-binding inhibitors. Bioorg Med Chem, Volume 24 (23), 2016;PAMPA;0.0000007079457843841374
MM472106;MM472106;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(C4CC4)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1;CRBTZBQJUBHGJG-KAODMTDESA-N;702.83;6.3;25002154;CHEMBL3982319;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3865418/target=_blank>CHEMBL3865418</a>;;-4.05;Wurtz NR, Parkhurst BL, Jiang W, DeLucca I, Zhang X, Ladziata V, Cheney DL, Bozarth JR, Rendina AR, Wei A, Luettgen JM, Wu Y, Wong PC, Seiffert DA, Wexler RR, Priestley ES.: Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors. ACS Med Chem Lett, Volume 7 (12), 2016;PAMPA;0.00008912509381337459
MM471791;MM471791;CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1;JYRWBVRMNWJXEK-UHFFFAOYSA-N;395.92;5.27;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.48;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000033113112148259077
MM472186;MM472186;CNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1NC(c1ccccc1)C(O)CO;ATEXGOLHETZNBF-IRLDBZIGSA-N;417.47;2.56;137634466;CHEMBL4059465;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-5.29;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.000005128613839913648
MM471704;MM471704;O=S1(=Nc2ccc(C(F)(F)F)cc2)CCOCC1;DKKLBNHVTGZEQO-UHFFFAOYSA-N;279.28;2.84;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.1;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000007943282347242822
MM471428;MM471428;OCC1OC(Oc2ccc(-c3ccccc3Cl)cc2Cl)C(O)C(O)C1O;DHBPREVJLKDYBG-ZBRFXRBCSA-N;401.24;1.84;137637461;CHEMBL4060163;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4015741/target=_blank>CHEMBL4015741</a>;;-4.4;Mayer K, Eris D, Schwardt O, Sager CP, Rabbani S, Kleeb S, Ernst B.: Urinary Tract Infection: Which Conformation of the Bacterial Lectin FimH Is Therapeutically Relevant? J Med Chem, Volume 60 (13), 2017;PAMPA;0.000039810717055349695
MM472435;MM472435;COc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cn1;WBEBINCDHKIBOJ-UHFFFAOYSA-N;403.47;3.87;71504236;CHEMBL4060172;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.25;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.000000056234132519034905
MM471722;MM471722;O=C(c1ccccc1)N1CCc2oc(-c3ccc(F)cn3)nc2C1;FOPJMYBQTFPHTL-UHFFFAOYSA-N;323.33;3.07;74221949;CHEMBL4060556;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046794/target=_blank>CHEMBL4046794</a>;;-4.46;Hirose W, Kato Y, Natsutani I, Takata M, Kitaichi M, Imai S, Hayashi S, Arai Y, Hoshino K, Yoshida K.: Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators. Bioorg Med Chem Lett, Volume 27 (18), 2017;PAMPA;0.00003467368504525317
MM471690;MM471690;O=S1(=Nc2ccc(F)cc2)CCCCC1;TVHRDRBTXXQTFZ-UHFFFAOYSA-N;227.3;3.11;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.02;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000009549925860214369
MM472143;MM472143;CNC(=O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;APPXSAORNVHTLE-UHFFFAOYSA-N;643.05;3.3;68033098;CHEMBL4061319;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.4;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000003981071705534969
MM472146;MM472146;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F;;430.96;3.78;;CHEMBL4061793;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.85;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.000014125375446227555
MM472146;MM472146;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F;;430.96;3.78;;CHEMBL4061793;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4009762/target=_blank>CHEMBL4009762</a>;;-4.85;Wu YJ, Guernon J, Shi J, Ditta J, Robbins KJ, Rajamani R, Easton A, Newton A, Bourin C, Mosure K, Soars MG, Knox RJ, Matchett M, Pieschl RL, Post-Munson DJ, Wang S, Herrington J, Graef J, Newberry K, Bristow LJ, Meanwell NA, Olson R, Thompson LA, Dzierba C.: Development of New Benzenesulfonamides As Potent and Selective Na<sub>v</sub>1.7 Inhibitors for the Treatment of Pain. J Med Chem, Volume 60 (6), 2017;PAMPA;0.000014125375446227555
MM472432;MM472432;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3n2C)NC(=O)N1;RHHZFQYMTNDKMQ-UHFFFAOYSA-N;425.52;4.96;71292576;CHEMBL4061932;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.05;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.00000008912509381337459
MM472191;MM472191;CN1CC2CCC(C1)N2C(=O)C12CC1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc3n1C2;;660.86;6.15;137637546;CHEMBL4061940;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4056148/target=_blank>CHEMBL4056148</a>;;-4.62;Zheng BZ, D'Andrea SV, Hanumegowda U, Knipe JO, Mosure K, Zhuo X, Lemm JA, Liu M, Rigat KL, Wang YK, Fang H, Poronsky C, Cutrone J, Wu DR, Arunachalam PN, Balapragalathan TJ, Arumugam A, Mathur A, Meanwell NA, Gao M, Roberts SB, Kadow JF.: Discovery of BMS-961955, an allosteric inhibitor of the hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 27 (15), 2017;PAMPA;0.0000239883291901949
MM472197;MM472197;FC1(F)CCC(NCCCCN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CC1;;482.66;5.42;137635041;CHEMBL4062223;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-5.49;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000003235936569296281
MM472144;MM472144;CC(C)NC(=O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;CIYZRNRZDDZVOE-UHFFFAOYSA-N;671.1;4.08;68190641;CHEMBL4062404;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.35;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000004466835921509635
Chembl4064193;MM469101;CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C;KOZQVDNHYNYMCA-UHFFFAOYSA-N;461.03;4.8;134477143;CHEMBL4064193;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4009762/target=_blank>CHEMBL4009762</a>;;-4.62;Wu YJ, Guernon J, Shi J, Ditta J, Robbins KJ, Rajamani R, Easton A, Newton A, Bourin C, Mosure K, Soars MG, Knox RJ, Matchett M, Pieschl RL, Post-Munson DJ, Wang S, Herrington J, Graef J, Newberry K, Bristow LJ, Meanwell NA, Olson R, Thompson LA, Dzierba C.: Development of New Benzenesulfonamides As Potent and Selective Na<sub>v</sub>1.7 Inhibitors for the Treatment of Pain. J Med Chem, Volume 60 (6), 2017;PAMPA;0.0000239883291901949
MM472154;MM472154;CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C;ZDXIDBRGTYDHBQ-UHFFFAOYSA-N;471.44;2.84;132220479;CHEMBL4064666;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4016649/target=_blank>CHEMBL4016649</a>;;-4.23;Liu Q, Shi Q, Marcoux D, Batt DG, Cornelius L, Qin LY, Ruan Z, Neels J, Beaudoin-Bertrand M, Srivastava AS, Li L, Cherney RJ, Gong H, Watterson SH, Weigelt C, Gillooly KM, McIntyre KW, Xie JH, Obermeier MT, Fura A, Sleczka B, Stefanski K, Fancher RM, Padmanabhan S, Rp T, Kundu I, Rajareddy K, Smith R, Hennan JK, Xing D, Fan J, Levesque PC, Ruan Q, Pitt S, Zhang R, Pedicord D, Pan J, Yarde M, Lu H, Lippy J, Goldstine C, Skala S, Rampulla RA, Mathur A, Gupta A, Arunachalam PN, Sack JS, Muckelbauer JK, Cvijic ME, Salter-Cid LM, Bhide RS, Poss MA, Hynes J, Carter PH, Macor JE, Ruepp S, Schieven GL, Tino JA.: Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase Î´ (PI3KÎ´) Inhibitor for the Treatment of Immunological Disorders. J Med Chem, Volume 60 (12), 2017;PAMPA;0.00005888436553555884
MM472130;MM472130;Cc1ccccc1S(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;BVPUQVHCWSINBC-UHFFFAOYSA-N;633.05;5.74;68189929;CHEMBL4064679;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.58;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000026302679918953814
MM472178;MM472178;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOCC2)cc1F;;419.93;3.97;;CHEMBL4064762;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.13;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00007413102413009176
MM471698;MM471698;CS(C)(=O)=Nc1ccc(C(F)(F)F)cc1;ACQYNKOCIXEMKJ-UHFFFAOYSA-N;237.25;3.06;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.09;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000008128305161640995
MM472155;MM472155;O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1;BHMKGMWMMMZMJN-UHFFFAOYSA-N;437.5;5.03;137348721;CHEMBL4065018;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017295/target=_blank>CHEMBL4017295</a>;;-4.51;Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.: Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J Med Chem, Volume 60 (13), 2017;PAMPA;0.00003090295432513592
MM472182;MM472182;CNC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NC(c1ccccc1)C(O)CO;BDBIZNXKVNHNGQ-OFNKIYASSA-N;447.5;2.19;137634304;CHEMBL4065667;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-6.22;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000006025595860743581
MM472137;MM472137;CC(C)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;JPINTVTXHZKUCM-UHFFFAOYSA-N;628.08;4.37;68190669;CHEMBL4065715;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.35;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000004466835921509635
MM471566;MM471566;Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1;QNYNFUREPOMYSY-UHFFFAOYSA-N;416.29;5.21;24802574;CHEMBL406658;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1775364/target=_blank>CHEMBL1775364</a>;;-4.78;Radi M, Dreassi E, Brullo C, Crespan E, Tintori C, Bernardo V, Valoti M, Zamperini C, Daigl H, Musumeci F, Carraro F, Naldini A, Filippi I, Maga G, Schenone S, Botta M.: Design, synthesis, biological activity, and ADME properties of pyrazolo[3,4-d]pyrimidines active in hypoxic human leukemia cells: a lead optimization study. J Med Chem, Volume 54 (8), 2011;PAMPA;0.000016595869074375598
MM472128;MM472128;CC(C)S(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;ULPBFZOWIQBKGB-UHFFFAOYSA-N;585.01;4.78;68033152;CHEMBL4066727;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.51;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000003090295432513592
MM471691;MM471691;N#Cc1ccc(N=S2(=O)CCCCC2)cc1;FSRPJVGBTFHEMC-UHFFFAOYSA-N;234.32;2.84;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.1;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000007943282347242822
MM472190;MM472190;CN1CC2CCC(C1)N2C(=O)C12CC1c1cc(F)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4(C)CC4)cc3n1C2;;658.84;5.9;71548918;CHEMBL4067852;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4056148/target=_blank>CHEMBL4056148</a>;;-4.23;Zheng BZ, D'Andrea SV, Hanumegowda U, Knipe JO, Mosure K, Zhuo X, Lemm JA, Liu M, Rigat KL, Wang YK, Fang H, Poronsky C, Cutrone J, Wu DR, Arunachalam PN, Balapragalathan TJ, Arumugam A, Mathur A, Meanwell NA, Gao M, Roberts SB, Kadow JF.: Discovery of BMS-961955, an allosteric inhibitor of the hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 27 (15), 2017;PAMPA;0.00005888436553555884
MM472198;MM472198;c1ccc2c(c1)CNC(CN(CCCCNC1CCSCC1)C1CCCc3cccnc31)C2;;464.72;4.74;137633431;CHEMBL4068122;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-6.7;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00000019952623149688787
MM472188;MM472188;CNC(=O)c1cnc(Nc2ccc(OC)cc2)cc1NC(c1ccccc1)C(O)CO;TWSNMEUSGKKUHC-IRLDBZIGSA-N;422.49;2.7;137631449;CHEMBL4068127;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-5.15;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.000007079457843841373
MM471430;MM471430;COc1ccccc1-c1ccc(OC2OC(CO)C(O)C(O)C2O)c(Cl)c1;ADBZGKPOLZHLKI-GFEQUFNTSA-N;396.82;1.19;137633658;CHEMBL4068816;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4015741/target=_blank>CHEMBL4015741</a>;;-4.6;Mayer K, Eris D, Schwardt O, Sager CP, Rabbani S, Kleeb S, Ernst B.: Urinary Tract Infection: Which Conformation of the Bacterial Lectin FimH Is Therapeutically Relevant? J Med Chem, Volume 60 (13), 2017;PAMPA;0.000025118864315095822
MM471437;MM471437;CCOC(=O)C1=CC(O)C(NC(C)=O)C(C(O)C(O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)O1;UTLBOMGJMHHNJJ-OQMPRARUSA-N;522.56;1.05;137634016;CHEMBL4069168;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-8.3;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.000000005011872336272715
MM472122;MM472122;CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1;VZAFGXCWAWRULT-UONOGXRCSA-N;377.29;2.44;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003558/target=_blank>CHEMBL4003558</a>;;-4.3;Humphreys PG, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Hayhow TG, Hussain J, Jones KL, Lindon M, Michon AM, Renaux JF, Suckling CJ, Tough DF, Prinjha RK.: Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J Med Chem, Volume 60 (2), 2017;PAMPA;0.00005011872336272725
MM471688;MM471688;O=S1(=Nc2ccccc2)CCCCC1;IDGITZGQHADGQO-UHFFFAOYSA-N;209.31;2.97;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.02;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000009549925860214369
MM471431;MM471431;N#Cc1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1;ANHVGVWJTDOPPN-GFEQUFNTSA-N;391.81;1.06;137640134;CHEMBL4070168;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4015741/target=_blank>CHEMBL4015741</a>;;-5.1;Mayer K, Eris D, Schwardt O, Sager CP, Rabbani S, Kleeb S, Ernst B.: Urinary Tract Infection: Which Conformation of the Bacterial Lectin FimH Is Therapeutically Relevant? J Med Chem, Volume 60 (13), 2017;PAMPA;0.000007943282347242822
MM472156;MM472156;O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccn2)c1;NZYWZQVSAMCCCA-UHFFFAOYSA-N;438.49;4.42;137638168;CHEMBL4070179;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017295/target=_blank>CHEMBL4017295</a>;;-4.56;Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.: Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J Med Chem, Volume 60 (13), 2017;PAMPA;0.00002754228703338169
MM472430;MM472430;COc1ccc(C2NC(=O)NC(C)=C2c2nc(-c3ccc(C#N)cc3)cs2)cc1;FULOVOPQENLVDA-UHFFFAOYSA-N;402.48;4.48;71292660;CHEMBL4070412;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.11;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.00000007762471166286912
MM472162;MM472162;CC(C)CC1CC(C)C2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1;WAFNVKVWBPXGHK-CGSMKXTHSA-N;384.46;3.3;132609317;CHEMBL4070683;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4044710/target=_blank>CHEMBL4044710</a>;;-4.74;Ito M, Iwatani M, Yamamoto T, Tanaka T, Kawamoto T, Morishita D, Nakanishi A, Maezaki H.: Discovery of spiro[indole-3,2'-pyrrolidin]-2(1H)-one based inhibitors targeting Brr2, a core component of the U5 snRNP. Bioorg Med Chem, Volume 25 (17), 2017;PAMPA;0.000018197008586099827
MM472433;MM472433;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Cl)nc2)NC(=O)N1;URZXRDLIESBEPT-UHFFFAOYSA-N;407.89;4.52;71506429;CHEMBL4071598;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.4;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.00000003981071705534969
MM472173;MM472173;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCC[C@@]2(O)CCC3)cc1F;;445.97;4.23;;CHEMBL4071736;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.23;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00005888436553555884
MM472161;MM472161;CC(COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1)NC(N)=O;;423.47;4.36;134226787;CHEMBL4073202;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4027533/target=_blank>CHEMBL4027533</a>;;-4.6;Mizojiri R, Asano M, Tomita D, Banno H, Nii N, Sasaki M, Sumi H, Satoh Y, Yamamoto Y, Moriya T, Satomi Y, Maezaki H.: Discovery of Novel Selective Acetyl-CoA Carboxylase (ACC) 1 Inhibitors. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000025118864315095822
MM472175;MM472175;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCC2CCOC2)cc1F;;419.93;3.97;;CHEMBL4073353;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.22;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.000060255958607435806
MM472165;MM472165;CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1;CFOBSDBTRZXUQZ-CLQOQPCJSA-N;460.55;4.81;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4044710/target=_blank>CHEMBL4044710</a>;;-4.71;Ito M, Iwatani M, Yamamoto T, Tanaka T, Kawamoto T, Morishita D, Nakanishi A, Maezaki H.: Discovery of spiro[indole-3,2'-pyrrolidin]-2(1H)-one based inhibitors targeting Brr2, a core component of the U5 snRNP. Bioorg Med Chem, Volume 25 (17), 2017;PAMPA;0.000019498445997580456
MM472135;MM472135;O=C(NS(=O)(=O)CCN1CCCC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;WRPGXWJQJFHLJV-UHFFFAOYSA-N;640.09;4.47;68033148;CHEMBL4074332;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.91;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.00001230268770812381
MM472160;MM472160;CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F;;364.38;2.18;25002633;CHEMBL4074720;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4021476/target=_blank>CHEMBL4021476</a>;;-4.59;Nishida H, Arikawa Y, Hirase K, Imaeda T, Inatomi N, Hori Y, Matsukawa J, Fujioka Y, Hamada T, Iida M, Nishitani M, Imanishi A, Fukui H, Itoh F, Kajino M.: Identification of a novel fluoropyrrole derivative as a potassium-competitive acid blocker with long duration of action. Bioorg Med Chem, Volume 25 (13), 2017;PAMPA;0.000025703957827688645
MM472149;MM472149;Cn1nc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1;;349.43;3.08;137652480;CHEMBL4075267;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013342/target=_blank>CHEMBL4013342</a>;;-4.21;Carpenter J, Wang Y, Wu G, Feng J, Ye XY, Morales CL, Broekema M, Rossi KA, Miller KJ, Murphy BJ, Wu G, Malmstrom SE, Azzara AV, Sher PM, Fevig JM, Alt A, Bertekap RL, Cullen MJ, Harper TM, Foster K, Luk E, Xiang Q, Grubb MF, Robl JA, Wacker DA.: Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HT<sub>2C</sub> Receptor Agonists. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00006165950018614822
MM472183;MM472183;CNC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3C)cc1NC(c1ccccc1)C(O)CO;GSQGOUWOHGQEKS-QPPBQGQZSA-N;461.52;2.21;137651621;CHEMBL4075758;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-6.22;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000006025595860743581
MM472181;MM472181;CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(c1ccccc1)C(O)CO;SQGHWOMLSGMJQF-KNQAVFIVSA-N;449.54;3.3;90155577;CHEMBL4075955;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-5.72;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000019054607179632483
MM471694;MM471694;O=S1(=Nc2ccccc2Cl)CCCCC1;OVLAOVWXZWWYPO-UHFFFAOYSA-N;243.76;3.62;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-4.92;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000012022644346174132
MM471433;MM471433;CCCCC(=O)NCC(O)C(O)C1OC(C(=O)O)=CC(O)C1NC(C)=O;XVGFMAMZJCDOSQ-HFTJKPBSSA-N;374.39;-1.75;71559107;CHEMBL4076483;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-8.3;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.000000005011872336272715
MM471706;MM471706;C[S@](=O)(=Nc1ccc(C(F)(F)F)cc1)c1ccccc1;GKHOMOKIJWOGMS-HXUWFJFHSA-N;299.32;4.49;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.6;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.0000025118864315095823
MM471703;MM471703;O=S1(=Nc2ccc(C(F)(F)F)cc2)CCCC1;UREBGVVUNJWDAC-UHFFFAOYSA-N;263.28;3.6;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.06;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000008709635899560814
MM472185;MM472185;CNC(=O)c1cnc(Nc2ccc3c(cnn3C)c2)cc1NC(c1ccccc1)C(O)CO;XMLVFEZOONZFRD-GGAORHGYSA-N;446.51;2.58;137650526;CHEMBL4077863;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-5.96;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.000001096478196143185
MM471695;MM471695;O=S1(=Nc2cccnc2)CCCCC1;AMUFLKJMKKCEFN-UHFFFAOYSA-N;210.3;2.37;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.24;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000005754399373371567
MM472126;MM472126;CS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;FTIQFVGYJQEBJD-UHFFFAOYSA-N;556.95;4;56838456;CHEMBL4080148;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.96;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000001096478196143185
MM472004;MM472004;CC(Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2ccccc2)cn1;XZJWCJMLDPTODI-INIZCTEOSA-N;398.47;3.98;122234475;CHEMBL4080842;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4000300/target=_blank>CHEMBL4000300</a>;;-3.95;Duraiswamy AJ, Lee MA, Madan B, Ang SH, Tan ES, Cheong WW, Ke Z, Pendharkar V, Ding LJ, Chew YS, Manoharan V, Sangthongpitag K, Alam J, Poulsen A, Ho SY, Virshup DM, Keller TH.: Discovery and Optimization of a Porcupine Inhibitor. J Med Chem, Volume 58 (15), 2015;PAMPA;0.0001122018454301963
MM471701;MM471701;CS(=O)(=Nc1ccc(C(F)(F)F)cc1)C1CCOCC1;PDAAXDQLFGHKQJ-UHFFFAOYSA-N;307.34;3.61;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.02;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000009549925860214369
MM472139;MM472139;O=C(NS(=O)(=O)CCNCc1ccccc1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;BBXJNQUTWAPTJR-UHFFFAOYSA-N;676.12;5.16;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.31;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000004897788193684467
MM472150;MM472150;CCn1nc(-c2cccc3cccnc23)cc1-c1ccc(N)nn1;;316.37;3.16;137647635;CHEMBL4081247;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013342/target=_blank>CHEMBL4013342</a>;;-4.05;Carpenter J, Wang Y, Wu G, Feng J, Ye XY, Morales CL, Broekema M, Rossi KA, Miller KJ, Murphy BJ, Wu G, Malmstrom SE, Azzara AV, Sher PM, Fevig JM, Alt A, Bertekap RL, Cullen MJ, Harper TM, Foster K, Luk E, Xiang Q, Grubb MF, Robl JA, Wacker DA.: Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HT<sub>2C</sub> Receptor Agonists. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00008912509381337459
MM472193;MM472193;c1cncc(CN(CCCCN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)Cc2cccnc2)c1;;546.76;5.75;137647643;CHEMBL4081338;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-4.36;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000043651583224016566
MM471705;MM471705;O=S1(=Nc2ccc(C(F)(F)F)cc2)CCNCC1;VDENYWYNQZVVRI-UHFFFAOYSA-N;278.3;2.41;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.08;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.00000831763771102671
MM472140;MM472140;CC(=O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;IVWCRTMADRUUFH-UHFFFAOYSA-N;628.03;3.51;68033116;CHEMBL4081611;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-6.15;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.0000007079457843841374
MM472147;MM472147;Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCC(CO)CC1;;366.49;4.12;137646921;CHEMBL4081863;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013342/target=_blank>CHEMBL4013342</a>;;-4.13;Carpenter J, Wang Y, Wu G, Feng J, Ye XY, Morales CL, Broekema M, Rossi KA, Miller KJ, Murphy BJ, Wu G, Malmstrom SE, Azzara AV, Sher PM, Fevig JM, Alt A, Bertekap RL, Cullen MJ, Harper TM, Foster K, Luk E, Xiang Q, Grubb MF, Robl JA, Wacker DA.: Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HT<sub>2C</sub> Receptor Agonists. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00007413102413009176
MM472007;MM472007;NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1;ALJORCZKMBZYCR-UHFFFAOYSA-N;570.7;5.55;131955127;CHEMBL4081890;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4032350/target=_blank>CHEMBL4032350</a>;;-5.1;Rai G, Brimacombe KR, Mott BT, Urban DJ, Hu X, Yang SM, Lee TD, Cheff DM, Kouznetsova J, Benavides GA, Pohida K, Kuenstner EJ, Luci DK, Lukacs CM, Davies DR, Dranow DM, Zhu H, Sulikowski G, Moore WJ, Stott GM, Flint AJ, Hall MD, Darley-Usmar VM, Neckers LM, Dang CV, Waterson AG, Simeonov A, Jadhav A, Maloney DJ.: Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J Med Chem, Volume 60 (22), 2017;PAMPA;0.000007943282347242822
MM471693;MM471693;O=S1(=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1;OXMFSTCFDKSEMA-UHFFFAOYSA-N;345.31;5.01;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.48;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.0000033113112148259077
MM472176;MM472176;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2OCCO2)cc1F;;393.85;2.52;;CHEMBL4083744;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.65;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00002238721138568338
MM472120;MM472120;C=CC1CC1(NC(=O)C1CC(O)(c2ccc(-c3ccccc3)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1;;708.88;3.75;11954395;CHEMBL4084287;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4001456/target=_blank>CHEMBL4001456</a>;;-4.68;Wang AX, Chen J, Zhao Q, Sun LQ, Friborg J, Yu F, Hernandez D, Good AC, Klei HE, Rajamani R, Mosure K, Knipe JO, Li D, Zhu J, Levesque PC, McPhee F, Meanwell NA, Scola PM.: Structure-activity relationships of 4-hydroxy-4-biaryl-proline acylsulfonamide tripeptides: A series of potent NS3 protease inhibitors for the treatment of hepatitis C virus. Bioorg Med Chem Lett, Volume 27 (3), 2017;PAMPA;0.00002089296130854041
MM472133;MM472133;CN(C)CCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;XAJIRGSNSNONDO-UHFFFAOYSA-N;614.05;3.93;56838677;CHEMBL4084618;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.35;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000004466835921509635
MM472196;MM472196;c1ccc2c(c1)CNC(CN(CCCCNCC1CCCCC1)C1CCCc3cccnc31)C2;;460.71;5.43;137646125;CHEMBL4084652;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-6.05;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.0000008912509381337459
MM472158;MM472158;O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cncs2)c1;GAWVULNDIBAUHU-UHFFFAOYSA-N;444.52;4.48;132585219;CHEMBL4084949;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017295/target=_blank>CHEMBL4017295</a>;;-4.88;Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.: Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J Med Chem, Volume 60 (13), 2017;PAMPA;0.000013182567385564074
MM472148;MM472148;Cc1[nH]c(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1;;348.45;3.99;137645674;CHEMBL4085497;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013342/target=_blank>CHEMBL4013342</a>;;-4.31;Carpenter J, Wang Y, Wu G, Feng J, Ye XY, Morales CL, Broekema M, Rossi KA, Miller KJ, Murphy BJ, Wu G, Malmstrom SE, Azzara AV, Sher PM, Fevig JM, Alt A, Bertekap RL, Cullen MJ, Harper TM, Foster K, Luk E, Xiang Q, Grubb MF, Robl JA, Wacker DA.: Utilization of an Active Site Mutant Receptor for the Identification of Potent and Selective Atypical 5-HT<sub>2C</sub> Receptor Agonists. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00004897788193684466
MM471715;MM471715;O=C1N=C(N2CCOCC2)SC1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1;GFVODCJPYDHGDZ-YBEGLDIGSA-N;400.41;2.65;129909745;CHEMBL4086297;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018083/target=_blank>CHEMBL4018083</a>;;-5.89;Botta L, Maccari G, Calandro P, Tiberi M, Brai A, Zamperini C, Canducci F, Chiariello M, MartĂ­-Centelles R, Falomir E, Carda M.: One drug for two targets: Biological evaluation of antiretroviral agents endowed with antiproliferative activity. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000001288249551693135
MM472192;MM472192;c1ccc(CN(CCCCN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)Cc2ccccn2)nc1;;546.76;5.75;137644335;CHEMBL4086739;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-4.53;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00002951209226666384
MM472136;MM472136;O=C(NS(=O)(=O)CCN1CCOCC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;HAPYRRCWQVAEGZ-UHFFFAOYSA-N;656.09;3.7;56838676;CHEMBL4087136;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.46;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000003467368504525317
MM472180;MM472180;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2COCCO2)cc1F;;407.88;2.56;;CHEMBL4087220;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.28;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00005248074602497723
MM471724;MM471724;O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1;CHAFCAFCZBTARK-UHFFFAOYSA-N;375.76;3.87;74221950;CHEMBL4087545;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046794/target=_blank>CHEMBL4046794</a>;;-4.43;Hirose W, Kato Y, Natsutani I, Takata M, Kitaichi M, Imai S, Hayashi S, Arai Y, Hoshino K, Yoshida K.: Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators. Bioorg Med Chem Lett, Volume 27 (18), 2017;PAMPA;0.00003715352290971728
MM472187;MM472187;CNC(=O)c1cnc(Nc2ccc(F)cc2)cc1NC(c1ccccc1)C(O)CO;GVBOPEDUJHEBNN-CTNGQTDRSA-N;410.45;2.83;137644862;CHEMBL4087806;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-4.95;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.00001122018454301963
MM471692;MM471692;O=S1(=Nc2ccc(C(F)(F)F)cc2)CCCCC1;WKVVOLKLPQHMSV-UHFFFAOYSA-N;277.31;3.99;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.11;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.00000776247116628691
MM471436;MM471436;COC(=O)C1=CC(O)C(NC(C)=O)C(C(O)C(O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)O1;JRAYIHBGTTZJGI-YMXDKZJPSA-N;508.53;0.66;137643696;CHEMBL4088714;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-7.8;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.000000015848931924611143
MM472005;MM472005;CC(Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)cn1;YBVCMIZESQAPMG-HNNXBMFYSA-N;399.46;3.38;86303027;CHEMBL4088716;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4000300/target=_blank>CHEMBL4000300</a>;;-4.3;Duraiswamy AJ, Lee MA, Madan B, Ang SH, Tan ES, Cheong WW, Ke Z, Pendharkar V, Ding LJ, Chew YS, Manoharan V, Sangthongpitag K, Alam J, Poulsen A, Ho SY, Virshup DM, Keller TH.: Discovery and Optimization of a Porcupine Inhibitor. J Med Chem, Volume 58 (15), 2015;PAMPA;0.00005011872336272725
MM471689;MM471689;COc1ccc(N=S2(=O)CCCCC2)cc1;QFJDWAWVUWTKFX-UHFFFAOYSA-N;239.34;2.98;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.04;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000009120108393559096
MM472142;MM472142;O=C(NS(=O)(=O)CCNC(=O)C1CC1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;RUNNQPIAHYEXMY-UHFFFAOYSA-N;654.07;3.9;90261162;CHEMBL4089487;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-7;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.0000001
MM472434;MM472434;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)nc2)NC(=O)N1;CLPACMYWDODQTI-UHFFFAOYSA-N;391.43;4;71504048;CHEMBL4089986;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-6.24;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.0000005754399373371567
MM471714;MM471714;O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1;;325.24;4.93;;CHEMBL4090593;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017002/target=_blank>CHEMBL4017002</a>;;-6.7;Kozikowski AP, Onajole OK, Stec J, Dupont C, Viljoen A, Richard M, Chaira T, Lun S, Bishai W, Raj VS, Ordway D, Kremer L.: Targeting Mycolic Acid Transport by Indole-2-carboxamides for the Treatment of Mycobacterium abscessus Infections. J Med Chem, Volume 60 (13), 2017;PAMPA;0.00000019952623149688787
MM472429;MM472429;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(O)cc2)NC(=O)N1;BENQYSGJOKEREW-UHFFFAOYSA-N;388.45;4.17;71292658;CHEMBL4091347;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.82;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.000000015135612484362072
MM472164;MM472164;CC(C)CC1CC(C)C2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1;CFOBSDBTRZXUQZ-AIFCEMJISA-N;460.55;4.81;132609318;CHEMBL4091579;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4044710/target=_blank>CHEMBL4044710</a>;;-4.74;Ito M, Iwatani M, Yamamoto T, Tanaka T, Kawamoto T, Morishita D, Nakanishi A, Maezaki H.: Discovery of spiro[indole-3,2'-pyrrolidin]-2(1H)-one based inhibitors targeting Brr2, a core component of the U5 snRNP. Bioorg Med Chem, Volume 25 (17), 2017;PAMPA;0.000018197008586099827
MM471707;MM471707;C[S@@](=O)(=Nc1ccc(C(F)(F)F)cc1)c1ccccc1;GKHOMOKIJWOGMS-FQEVSTJZSA-N;299.32;4.49;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.46;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000003467368504525317
MM472145;MM472145;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F;;444.99;4.02;;CHEMBL4092078;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4009762/target=_blank>CHEMBL4009762</a>;;-4.02;Wu YJ, Guernon J, Shi J, Ditta J, Robbins KJ, Rajamani R, Easton A, Newton A, Bourin C, Mosure K, Soars MG, Knox RJ, Matchett M, Pieschl RL, Post-Munson DJ, Wang S, Herrington J, Graef J, Newberry K, Bristow LJ, Meanwell NA, Olson R, Thompson LA, Dzierba C.: Development of New Benzenesulfonamides As Potent and Selective Na<sub>v</sub>1.7 Inhibitors for the Treatment of Pain. J Med Chem, Volume 60 (6), 2017;PAMPA;0.00009549925860214369
MM472131;MM472131;O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;NNDKAXWMLYQJIG-UHFFFAOYSA-N;637.02;5.57;68189925;CHEMBL4092359;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.71;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000019498445997580456
MM472179;MM472179;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCCO2)cc1F;;405.9;3.72;;CHEMBL4092463;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.21;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00006165950018614822
MM472431;MM472431;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccnc2)NC(=O)N1C;NHZFWUYOYJCAKK-UHFFFAOYSA-N;387.47;4.2;137653496;CHEMBL4093135;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.5;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.00000003162277660168379
MM471716;MM471716;O=C1NC(=Nc2ccc(F)c(Cl)c2)SC1=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1;YDFRXDRMHDKLMX-NVMNQCDNSA-N;458.85;5.23;136354478;CHEMBL4093485;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018083/target=_blank>CHEMBL4018083</a>;;-5.8;Botta L, Maccari G, Calandro P, Tiberi M, Brai A, Zamperini C, Canducci F, Chiariello M, MartĂ­-Centelles R, Falomir E, Carda M.: One drug for two targets: Biological evaluation of antiretroviral agents endowed with antiproliferative activity. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000001584893192461114
MM471435;MM471435;CCCCOC(=O)C1=CC(O)C(NC(C)=O)C(C(O)C(O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)O1;UKLTUTWUHSKLAY-GMQNGPPWSA-N;550.61;1.83;137654940;CHEMBL4093596;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-6.5;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.0000003162277660168379
MM472134;MM472134;CCN(CC)CCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;MSTXAZGGZDLYJV-UHFFFAOYSA-N;642.1;4.71;68033105;CHEMBL4094830;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.14;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000007244359600749906
MM472121;MM472121;C=CC1CC1(NC(=O)C1CC(OC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1;;722.91;4.4;24801851;CHEMBL4095239;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4001456/target=_blank>CHEMBL4001456</a>;;-4.36;Wang AX, Chen J, Zhao Q, Sun LQ, Friborg J, Yu F, Hernandez D, Good AC, Klei HE, Rajamani R, Mosure K, Knipe JO, Li D, Zhu J, Levesque PC, McPhee F, Meanwell NA, Scola PM.: Structure-activity relationships of 4-hydroxy-4-biaryl-proline acylsulfonamide tripeptides: A series of potent NS3 protease inhibitors for the treatment of hepatitis C virus. Bioorg Med Chem Lett, Volume 27 (3), 2017;PAMPA;0.000043651583224016566
MM472189;MM472189;CNC(=O)c1cnc(Nc2ccc(OC)c(F)c2)cc1NC(c1ccccc1)C(O)CO;JCKCNGWRVGOVOL-KNQAVFIVSA-N;440.48;2.84;137653599;CHEMBL4095514;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-5.2;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.00000630957344480193
MM471699;MM471699;CCS(C)(=O)=Nc1ccc(C(F)(F)F)cc1;PURSEKFOEZFVTI-UHFFFAOYSA-N;251.27;3.45;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.11;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.00000776247116628691
MM471429;MM471429;Cc1ccccc1-c1ccc(OC2OC(CO)C(O)C(O)C2O)c(Cl)c1;WBAVSMMWQAGAGW-GFEQUFNTSA-N;380.82;1.49;137655057;CHEMBL4096116;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4015741/target=_blank>CHEMBL4015741</a>;;-4.6;Mayer K, Eris D, Schwardt O, Sager CP, Rabbani S, Kleeb S, Ernst B.: Urinary Tract Infection: Which Conformation of the Bacterial Lectin FimH Is Therapeutically Relevant? J Med Chem, Volume 60 (13), 2017;PAMPA;0.000025118864315095822
MM471438;MM471438;CCCOC(=O)C1=CC(O)C(NC(C)=O)C(C(O)C(O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)O1;SXZXOENDBNGESL-LIOLAYKBSA-N;536.59;1.44;137655749;CHEMBL4096420;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-8.2;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.000000006309573444801943
MM472123;MM472123;CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccccc2)C1;VZAFGXCWAWRULT-KGLIPLIRSA-N;377.29;2.44;132941768;CHEMBL4096641;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003558/target=_blank>CHEMBL4003558</a>;;-4.33;Humphreys PG, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Hayhow TG, Hussain J, Jones KL, Lindon M, Michon AM, Renaux JF, Suckling CJ, Tough DF, Prinjha RK.: Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J Med Chem, Volume 60 (2), 2017;PAMPA;0.00004677351412871981
MM472125;MM472125;O=C(O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;FKYJDMDPNVUPKB-UHFFFAOYSA-N;479.85;5.01;66765416;CHEMBL4096660;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.23;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000005888436553555884
MM471696;MM471696;O=S1(=Nc2ccncc2)CCCCC1;FZBJUNSDDHHTBV-UHFFFAOYSA-N;210.3;2.37;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.24;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000005754399373371567
MM472157;MM472157;O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1;PSWMJOPGLAUUCC-UHFFFAOYSA-N;438.49;4.42;137661341;CHEMBL4097764;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017295/target=_blank>CHEMBL4017295</a>;;-4.85;Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.: Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. J Med Chem, Volume 60 (13), 2017;PAMPA;0.000014125375446227555
MM471702;MM471702;O=S1(=Nc2ccc(C(F)(F)F)cc2)CCC1;JIBPWRMMGHQEQJ-UHFFFAOYSA-N;249.26;3.21;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.02;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000009549925860214369
MM471725;MM471725;O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1;PAVOURBCAONWKJ-UHFFFAOYSA-N;374.78;3.53;137662068;CHEMBL4098822;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046794/target=_blank>CHEMBL4046794</a>;;-4.43;Hirose W, Kato Y, Natsutani I, Takata M, Kitaichi M, Imai S, Hayashi S, Arai Y, Hoshino K, Yoshida K.: Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators. Bioorg Med Chem Lett, Volume 27 (18), 2017;PAMPA;0.00003715352290971728
MM472003;MM472003;CC(Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2cccnc2)nc1;UTBGFYWFGKMYNX-HNNXBMFYSA-N;399.46;3.38;117671078;CHEMBL4098880;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4000300/target=_blank>CHEMBL4000300</a>;;-4.57;Duraiswamy AJ, Lee MA, Madan B, Ang SH, Tan ES, Cheong WW, Ke Z, Pendharkar V, Ding LJ, Chew YS, Manoharan V, Sangthongpitag K, Alam J, Poulsen A, Ho SY, Virshup DM, Keller TH.: Discovery and Optimization of a Porcupine Inhibitor. J Med Chem, Volume 58 (15), 2015;PAMPA;0.00002691534803926914
MM471700;MM471700;CS(=O)(=Nc1ccc(C(F)(F)F)cc1)C1CC1;MTQSILGEXGPHBV-UHFFFAOYSA-N;263.28;3.6;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.11;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.00000776247116628691
MM472138;MM472138;CC(C)(C)CNCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;WXGOVQCXASWGBF-UHFFFAOYSA-N;656.13;5.01;90261136;CHEMBL4099182;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.19;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.00006456542290346549
MM472163;MM472163;CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1;WAFNVKVWBPXGHK-QDUSTFBWSA-N;384.46;3.3;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4044710/target=_blank>CHEMBL4044710</a>;;-4.77;Ito M, Iwatani M, Yamamoto T, Tanaka T, Kawamoto T, Morishita D, Nakanishi A, Maezaki H.: Discovery of spiro[indole-3,2'-pyrrolidin]-2(1H)-one based inhibitors targeting Brr2, a core component of the U5 snRNP. Bioorg Med Chem, Volume 25 (17), 2017;PAMPA;0.00001698243652461746
MM472141;MM472141;CC(C)C(=O)NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;COCQMSWPGXJBIP-UHFFFAOYSA-N;656.09;4.14;90261149;CHEMBL4099607;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.89;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000001288249551693135
MM471434;MM471434;CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1;GGROOSBUFJNXJU-LBQOOEJDSA-N;535.56;0.06;137660481;CHEMBL4099818;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059390/target=_blank>CHEMBL4059390</a>;;-7.4;Guo T, DĂ¤twyler P, Demina E, Richards MR, Ge P, Zou C, Zheng R, Fougerat A, Pshezhetsky AV, Ernst B, Cairo CW.: Selective Inhibitors of Human Neuraminidase 3. J Med Chem, Volume 61 (5), 2018;PAMPA;0.00000003981071705534969
MM472129;MM472129;O=C(NS(=O)(=O)c1ccccc1)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;QDAHXJOCDHKYCA-UHFFFAOYSA-N;619.03;5.43;68189926;CHEMBL4100032;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.74;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000018197008586099827
MM472006;MM472006;NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1;JXSFBKRZYZNXNV-UHFFFAOYSA-N;556.67;5.48;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4032350/target=_blank>CHEMBL4032350</a>;;-6;Rai G, Brimacombe KR, Mott BT, Urban DJ, Hu X, Yang SM, Lee TD, Cheff DM, Kouznetsova J, Benavides GA, Pohida K, Kuenstner EJ, Luci DK, Lukacs CM, Davies DR, Dranow DM, Zhu H, Sulikowski G, Moore WJ, Stott GM, Flint AJ, Hall MD, Darley-Usmar VM, Neckers LM, Dang CV, Waterson AG, Simeonov A, Jadhav A, Maloney DJ.: Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH). J Med Chem, Volume 60 (22), 2017;PAMPA;0.000001
MM472436;MM472436;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Br)nc2)NC(=O)N1;ZUBNLRDUMJNJHH-UHFFFAOYSA-N;452.34;4.62;71506054;CHEMBL4101094;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.82;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.000000015135612484362072
MM472428;MM472428;CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccc(O)c2)NC(=O)N1;AUPBYLRPPIUNRA-UHFFFAOYSA-N;388.45;4.17;71608044;CHEMBL4101364;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4043725/target=_blank>CHEMBL4043725</a>;;-7.84;Pagano N, Teriete P, Mattmann ME, Yang L, Snyder BA, Cai Z, Heil ML, Cosford NDP.: An integrated chemical biology approach reveals the mechanism of action of HIV replication inhibitors. Bioorg Med Chem, Volume 25 (23), 2017;PAMPA;0.000000014454397707459279
MM472184;MM472184;CNC(=O)c1cnc(Nc2ccc3[nH]ncc3c2)cc1NC(c1ccccc1)C(O)CO;HYRYSASVBDNXAO-IRLDBZIGSA-N;432.48;2.57;137659870;CHEMBL4101382;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4047626/target=_blank>CHEMBL4047626</a>;;-6.19;Bhide RS, Keon A, Weigelt C, Sack JS, Schmidt RJ, Lin S, Xiao HY, Spergel SH, Kempson J, Pitts WJ, Carman J, Poss MA.: Discovery and structure-based design of 4,6-diaminonicotinamides as potent and selective IRAK4 inhibitors. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.000000645654229034655
MM472174;MM472174;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOC2)cc1F;;391.88;3.18;;CHEMBL4101414;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.57;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00002691534803926914
MM472124;MM472124;CN1CCc2c(cccc2Nc2cnn(C)c(=O)c2Cl)C1;YJJYUKCKKSVTAG-UHFFFAOYSA-N;304.78;2.17;131953422;CHEMBL4101945;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003558/target=_blank>CHEMBL4003558</a>;;-4.42;Humphreys PG, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Hayhow TG, Hussain J, Jones KL, Lindon M, Michon AM, Renaux JF, Suckling CJ, Tough DF, Prinjha RK.: Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J Med Chem, Volume 60 (2), 2017;PAMPA;0.000038018939632056124
MM471723;MM471723;O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1;GNTAXZMHSFRNIX-UHFFFAOYSA-N;341.32;3.21;74222036;CHEMBL4102181;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046794/target=_blank>CHEMBL4046794</a>;;-4.5;Hirose W, Kato Y, Natsutani I, Takata M, Kitaichi M, Imai S, Hayashi S, Arai Y, Hoshino K, Yoshida K.: Synthesis and optimization of 4,5,6,7-tetrahydrooxazolo[4,5-c]pyridines as potent and orally-active metabotropic glutamate receptor 5 negative allosteric modulators. Bioorg Med Chem Lett, Volume 27 (18), 2017;PAMPA;0.000031622776601683795
MM471733;MM471733;Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O;VCBCAXHKNPCVCB-UHFFFAOYSA-N;240.26;3.25;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.37;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00004265795188015926
MM472132;MM472132;NCCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;ZEDIZPBRVQFMQS-UHFFFAOYSA-N;586;3.33;68182868;CHEMBL4102564;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-4.82;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000015135612484362071
MM472177;MM472177;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOCC2)cc1F;;405.9;3.57;;CHEMBL4102647;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-4.57;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.00002691534803926914
MM471697;MM471697;Cn1cc(N=S2(=O)CCCCC2)cn1;KZDYIEXGNVLONA-UHFFFAOYSA-N;213.31;1.7;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3992821/target=_blank>CHEMBL3992821</a>;;-5.49;Frings M, Bolm C, Blum A, Gnamm C.: Sulfoximines from a Medicinal Chemist's Perspective: Physicochemical and inÂ vitro Parameters Relevant for Drug Discovery. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000003235936569296281
MM472127;MM472127;CCS(=O)(=O)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1;VXXMBJGZZLTGHZ-UHFFFAOYSA-N;570.98;4.39;56838452;CHEMBL4104386;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4004073/target=_blank>CHEMBL4004073</a>;;-5.55;Mull ES, Sun LQ, Zhao Q, Eggers B, Pokornowski K, Zhai G, Rajamani R, Jenkins S, Kramer M, Wang YK, Fang H, Tenney D, Baldick CJ, Cockett MI, Meanwell NA, Scola PM.: Functionalized triazines as potent HCV entry inhibitors. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000002818382931264455
MM472172;MM472172;O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCO[C@H]2OCC3)cc1F;;433.91;3.3;;CHEMBL4104727;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4046490/target=_blank>CHEMBL4046490</a>;;-5.15;Wu YJ, Guernon J, McClure A, Luo G, Rajamani R, Ng A, Easton A, Newton A, Bourin C, Parker D, Mosure K, Barnaby O, Soars MG, Knox RJ, Matchett M, Pieschl R, Herrington J, Chen P, Sivarao DV, Bristow LJ, Meanwell NA, Bronson J, Olson R, Thompson LA, Dzierba C.: Discovery of non-zwitterionic aryl sulfonamides as Na<sub>v</sub>1.7 inhibitors with efficacy in preclinical behavioral models and translational measures of nociceptive neuron activation. Bioorg Med Chem, Volume 25 (20), 2017;PAMPA;0.000007079457843841373
MM472194;MM472194;c1ccc2c(c1)CNC(CN(CCCCN(Cc1ccncc1)Cc1ccncc1)C1CCCc3cccnc31)C2;;546.76;5.75;137657547;CHEMBL4105591;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4059168/target=_blank>CHEMBL4059168</a>;;-4.11;Miller EJ, Jecs E, Truax VM, Katzman BM, Tahirovic YA, Wilson RJ, Kuo KM, Kim MB, Nguyen HH, Saindane MT, Zhao H, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of Tetrahydroisoquinoline-Containing CXCR4 Antagonists with Improved in Vitro ADMET Properties. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00007762471166286911
MM471726;MM471726;O=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O;RODNKCMKPZCZKG-UHFFFAOYSA-N;415.84;2.15;138319689;CHEMBL4126434;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4124467/target=_blank>CHEMBL4124467</a>;;-4.94;Wu Y, Jiang Z, Li Z, Gu J, You Q, Zhang X.: Click Chemistry-Based Discovery of [3-Hydroxy-5-(1 H-1,2,3-triazol-4-yl)picolinoyl]glycines as Orally Active Hypoxia-Inducing Factor Prolyl Hydroxylase Inhibitors with Favorable Safety Profiles for the Treatment of Anemia. J Med Chem, Volume 61 (12), 2018;PAMPA;0.000011481536214968817
MM472199;MM472199;COCCCOc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)C1CNCC(C(=O)N2CCOCC2)C1;YIIUYJDPMKOTIL-RTWAWAEBSA-N;519.69;2.12;145963621;CHEMBL4127516;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4122886/target=_blank>CHEMBL4122886</a>;;-4.57;Tokuhara H, Imaeda Y, Fukase Y, Iwanaga K, Taya N, Watanabe K, Kanagawa R, Matsuda K, Kajimoto Y, Kusumoto K, Kondo M, Snell G, Behnke CA, Kuroita T.: Discovery of benzimidazole derivatives as orally active renin inhibitors: Optimization of 3,5-disubstituted piperidine to improve pharmacokinetic profile. Bioorg Med Chem, Volume 26 (12), 2018;PAMPA;0.00002691534803926914
MM471736;MM471736;Cc1cc(NCCN(C)C)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12;IJOZBPDREPMYIP-UHFFFAOYSA-N;417.34;5.08;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-5.5;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.000003162277660168379
MM472244;MM472244;CC1CN(c2cccc3c2CC(CN(C)C2CCCc4cccnc42)NC3)CC(C)N1;JHHVTZUPBAYGDQ-ZHJWVTAZSA-N;419.62;3.29;145959142;CHEMBL4160496;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.41;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000003890451449942805
MM471730;MM471730;Cc1cc2c(cc1C)-c1oc(CN3CCN(c4ccc(F)cc4)CC3)c(C)c1C(=O)C2=O;PXYCJEPIYXOULK-UHFFFAOYSA-N;432.5;4.71;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.55;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00002818382931264455
MM472232;MM472232;CN(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;HVYXYPWZDRWKCC-REWPJTCUSA-N;391.56;2.51;145957239;CHEMBL4162011;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-6.4;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.0000003981071705534969
MM471738;MM471738;Cc1cc(NCCN2CCCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12;BNOKIEQEVADACR-UHFFFAOYSA-N;443.38;5.61;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-4.68;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.00002089296130854041
MM471732;MM471732;Cc1cc2c(cc1C)-c1oc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c1C(=O)C2=O;LUCVOLYBWQUGEI-UHFFFAOYSA-N;442.52;4.21;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.92;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000012022644346174132
MM472218;MM472218;c1ccc2c(c1)CNC(CN(CCC1CCNCC1)C1CCCc3cccnc31)C2;HRURMUJQOQRMOO-RPBOFIJWSA-N;404.6;3.87;145959814;CHEMBL4164702;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4149805/target=_blank>CHEMBL4149805</a>;;-5.72;Tahirovic YA, Truax VM, Wilson RJ, Jecs E, Nguyen HH, Miller EJ, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Discovery of N-Alkyl Piperazine Side Chain Based CXCR4 Antagonists with Improved Drug-like Properties. ACS Med Chem Lett, Volume 9 (5), 2018;PAMPA;0.0000019054607179632483
MM471729;MM471729;Cc1cc2c(cc1C)-c1oc(CNc3cccc(F)c3)c(C)c1C(=O)C2=O;MAUDQUPICUORQZ-UHFFFAOYSA-N;363.39;5;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.18;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00006606934480075965
MM471740;MM471740;Cc1cc(NCCN2CCOCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12;JDCFMUZIDMPOGY-UHFFFAOYSA-N;459.38;4.85;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-4.3;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.00005011872336272725
MM472235;MM472235;c1cnc2c(c1)CCCC2N(CC1CC1)CC1Cc2c(cccc2N2CCNCC2)CN1;LVRJXLFKEYVIDK-BVAGGSTKSA-N;431.63;3.3;145955884;CHEMBL4165854;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.06;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000008709635899560814
MM472241;MM472241;Cc1ccc(CN(C)CC2Cc3c(cccc3N3CCNCC3)CN2)nc1;RULCBINUQVNOQP-HXUWFJFHSA-N;365.53;1.95;135314362;CHEMBL4166081;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-4.65;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.00002238721138568338
MM471737;MM471737;CCN(CC)CCNc1cc(C)c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2n1;YQVDHEBZAZJTPX-UHFFFAOYSA-N;445.39;5.86;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-4.55;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.00002818382931264455
MM472233;MM472233;CCN(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;SIXBBSBNDNEWTQ-QPPBQGQZSA-N;405.59;2.91;145953040;CHEMBL4169280;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.12;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000007585775750291836
MM471741;MM471741;Cc1cc(NCCN2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12;AGCIIRILODTNNC-UHFFFAOYSA-N;472.42;4.76;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-5.11;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.00000776247116628691
MM472240;MM472240;Cc1cccnc1CN(C)CC1Cc2c(cccc2N2CCNCC2)CN1;PVNIDCOYVLXXDG-LJQANCHMSA-N;365.53;1.95;135314107;CHEMBL4169504;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-4.71;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000019498445997580456
MM472243;MM472243;CN1CCN(c2cccc3c2CC(CN2CCCC4CCc5cccnc5C42)NC3)CC1;XIFOVNBYXGVAQJ-AIUHUKMKSA-N;431.63;3.25;135313730;CHEMBL4171365;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-4.49;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.00003235936569296281
MM471731;MM471731;Cc1cc2c(cc1C)-c1oc(CNc3ccc(CN4CCOCC4)cc3)c(C)c1C(=O)C2=O;RUEULZNGJZLPLJ-UHFFFAOYSA-N;444.53;4.7;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.33;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00004677351412871981
MM471728;MM471728;Cc1cc2c(cc1C)-c1oc(CNc3ccc(F)cc3)c(C)c1C(=O)C2=O;PAAJBITWSCFYNS-UHFFFAOYSA-N;363.39;5;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-4.38;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.00004168693834703355
MM471739;MM471739;Cc1cc(NCCN2CCCCC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12;SIOPPTKDMIHEDM-UHFFFAOYSA-N;457.41;6;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-4.33;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.00004677351412871981
MM472238;MM472238;OCCN(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;SIHICXDUEJZQEF-QPPBQGQZSA-N;421.59;1.88;145949907;CHEMBL4172898;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.96;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000001096478196143185
MM472236;MM472236;CC(C)N(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;MOEVWTMNJQTKGX-RDGATRHJSA-N;419.62;3.29;145949949;CHEMBL4173777;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.8;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.000001584893192461114
MM471735;MM471735;CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3n2)CC1;RUVCLSMODYLUHW-UHFFFAOYSA-N;443.38;5.24;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134985/target=_blank>CHEMBL4134985</a>;;-4.59;Jiang F, Guo AP, Xu JC, Wang HJ, Mo XF, You QD, Xu XL.: Identification and optimization of novel 6-acylamino-2-aminoquinolines as potent Hsp90Â C-terminal inhibitors. Eur J Med Chem, Volume 141, 2017;PAMPA;0.000025703957827688645
MM472237;MM472237;c1cnc2c(c1)CCCC2N(CC1CCCCC1)CC1Cc2c(cccc2N2CCNCC2)CN1;RNLVYINGLBPILI-UHSQPCAPSA-N;473.71;4.47;145973146;CHEMBL4176285;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-6.05;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.0000008912509381337459
MM472239;MM472239;COCCN(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;BCNCPSDKLRPTET-RDGATRHJSA-N;435.62;2.53;145974080;CHEMBL4176403;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-7;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.0000001
MM472242;MM472242;Cc1cnc2c(c1)CCCC2N(C)CC1Cc2c(cccc2N2CCNCC2)CN1;RSENRXMUUIGFKE-QPPBQGQZSA-N;405.59;2.82;135314048;CHEMBL4176701;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-6.05;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.0000008912509381337459
MM472234;MM472234;CCCN(CC1Cc2c(cccc2N2CCNCC2)CN1)C1CCCc2cccnc21;JUIWDKRJPDGUPN-RDGATRHJSA-N;419.62;3.3;145971507;CHEMBL4177130;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4156818/target=_blank>CHEMBL4156818</a>;;-5.58;Nguyen HH, Kim MB, Wilson RJ, Butch CJ, Kuo KM, Miller EJ, Tahirovic YA, Jecs E, Truax VM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Design, Synthesis, and Pharmacological Evaluation of Second-Generation Tetrahydroisoquinoline-Based CXCR4 Antagonists with Favorable ADME Properties. J Med Chem, Volume 61 (16), 2018;PAMPA;0.0000026302679918953817
MM472245;MM472245;CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O;;371.26;3.1;86728184;CHEMBL4203934;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-5.46;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.000003467368504525317
MM471750;MM471750;O=c1[nH][nH]c2cc(Cl)ccc12;;168.58;1.92;15219883;CHEMBL4224785;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221103/target=_blank>CHEMBL4221103</a>;;-5.35;SzilĂˇgyi B, KovĂˇcs P, Ferenczy GG, RĂˇcz A, NĂ©meth K, Visy J, SzabĂł P, Ilas J, Balogh GT, Monostory K, Vincze I, TĂˇbi T, SzĂ¶kĹ‘ Ă‰, KeserĹ± GM.: Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.000004466835921509635
MM471751;MM471751;O=c1[nH][nH]c2cc(F)ccc12;;152.13;1.41;24728218;CHEMBL4225929;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221103/target=_blank>CHEMBL4221103</a>;;-6.14;SzilĂˇgyi B, KovĂˇcs P, Ferenczy GG, RĂˇcz A, NĂ©meth K, Visy J, SzabĂł P, Ilas J, Balogh GT, Monostory K, Vincze I, TĂˇbi T, SzĂ¶kĹ‘ Ă‰, KeserĹ± GM.: Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.0000007244359600749906
MM471752;MM471752;Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O;NDMVMGJRCVLXQH-UHFFFAOYSA-N;522.59;8.22;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4234953/target=_blank>CHEMBL4234953</a>;;-5.02;Kim DS, Lee J, Londhe AM, Kadayat TM, Joo J, Hwang H, Kim KH, Pae AN, Chin J, Cho SJ, Kang H.: Synthesis and evaluation of an orally available "Y"-shaped biaryl peroxisome proliferator-activated receptor Î´ agonist. Bioorg Med Chem, Volume 26 (15), 2018;PAMPA;0.000009549925860214369
MM471759;MM471759;Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1;FTKYSFLMVOPKTH-UHFFFAOYSA-N;411.53;4.17;145985174;CHEMBL4276959;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4270063/target=_blank>CHEMBL4270063</a>;;-4.28;Horton JR, Woodcock CB, Chen Q, Liu X, Zhang X, Shanks J, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Cyr M, Pohida K, Hu X, Shah P, Xu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Cheng X.: Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J Med Chem, Volume 61 (23), 2018;PAMPA;0.00005248074602497723
MM471753;MM471753;O=C(O)C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1;KWVIYTNTSHGWBK-DEOSSOPVSA-N;384.48;4.87;57130011;CHEMBL4279001;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4256799/target=_blank>CHEMBL4256799</a>;;-5.5;Bertamino A, Iraci N, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Pepe G, Sala M, Soldovieri MV, Mosca I, Gonzalez-Rodriguez S, Fernandez-Carvajal A, Ferrer-Montiel A, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I.: Identification of a Potent Tryptophan-Based TRPM8 Antagonist With in Vivo Analgesic Activity. J Med Chem, Volume 61 (14), 2018;PAMPA;0.000003162277660168379
MM471757;MM471757;COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1;UNBYGYCNSFZBGG-UHFFFAOYSA-N;414.55;1.98;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4269092/target=_blank>CHEMBL4269092</a>;;-5.37;Paul B, Rahaman O, Roy S, Pal S, Satish S, Mukherjee A, Ghosh AR, Raychaudhuri D, Bhattacharya R, Goon S, Ganguly D, Talukdar A.: Activity-guided development of potent and selective toll-like receptor 9 antagonists. Eur J Med Chem, Volume 159, 2018;PAMPA;0.000004265795188015926
MM471755;MM471755;COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OC1CCCC1;;385.51;2.78;;CHEMBL4280997;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4269092/target=_blank>CHEMBL4269092</a>;;-4.75;Paul B, Rahaman O, Roy S, Pal S, Satish S, Mukherjee A, Ghosh AR, Raychaudhuri D, Bhattacharya R, Goon S, Ganguly D, Talukdar A.: Activity-guided development of potent and selective toll-like receptor 9 antagonists. Eur J Med Chem, Volume 159, 2018;PAMPA;0.00001778279410038923
MM471464;MM471464;CCCCCCc1ccc(C(=O)CCN(C2CCCCC2)C2CCCCC2)cc1;FHPXVWCDHBUVJE-UHFFFAOYSA-N;397.65;7.35;23635366;CHEMBL428375;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900775/target=_blank>CHEMBL900775</a>;;-3.98;Arnold LA, Kosinski A, EstĂ©banez-PerpiĂ±Ăˇ E, Fletterick RJ, Guy RK.: Inhibitors of the interaction of a thyroid hormone receptor and coactivators: preliminary structure-activity relationships. J Med Chem, Volume 50 (22), 2007;PAMPA;0.00010471285480508996
MM471758;MM471758;COc1cc2c(N3CCN(C)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1;FJZXZNPHKBHVRG-UHFFFAOYSA-N;428.58;2.32;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4269092/target=_blank>CHEMBL4269092</a>;;-4.82;Paul B, Rahaman O, Roy S, Pal S, Satish S, Mukherjee A, Ghosh AR, Raychaudhuri D, Bhattacharya R, Goon S, Ganguly D, Talukdar A.: Activity-guided development of potent and selective toll-like receptor 9 antagonists. Eur J Med Chem, Volume 159, 2018;PAMPA;0.000015135612484362071
MM472010;MM472010;Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(CO)(CO)CO)cc1;CSTNPWDBBVIJSR-RXFVIIJJSA-N;550.61;-1.64;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4269257/target=_blank>CHEMBL4269257</a>;;-6.52;Kuroda S, Kobashi Y, Oi T, Amada H, Okumura-Kitajima L, Io F, Yamamto K, Kakinuma H.: Discovery of a potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor (TP0438836) for the treatment of type 2 diabetes. Bioorg Med Chem Lett, Volume 28 (22), 2018;PAMPA;0.0000003019951720402019
MM471760;MM471760;CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)C=CCN(C)C)c3)sc12;PVYGAXMMEOUGEL-FMIVXFBMSA-N;564.75;5.51;137796285;CHEMBL4288182;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4270063/target=_blank>CHEMBL4270063</a>;;-4.15;Horton JR, Woodcock CB, Chen Q, Liu X, Zhang X, Shanks J, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Cyr M, Pohida K, Hu X, Shah P, Xu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Cheng X.: Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J Med Chem, Volume 61 (23), 2018;PAMPA;0.00007079457843841373
MM471756;MM471756;COc1cc2c(N3CCCCC3)nc(N(C)C)nc2cc1OC1CCCC1;;370.5;4.02;;CHEMBL4290144;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4269092/target=_blank>CHEMBL4269092</a>;;-4.43;Paul B, Rahaman O, Roy S, Pal S, Satish S, Mukherjee A, Ghosh AR, Raychaudhuri D, Bhattacharya R, Goon S, Ganguly D, Talukdar A.: Activity-guided development of potent and selective toll-like receptor 9 antagonists. Eur J Med Chem, Volume 159, 2018;PAMPA;0.00003715352290971728
MM471761;MM471761;CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(N)c3)sc12;CTRINUKXZJSOSR-UHFFFAOYSA-N;453.61;5.04;145987595;CHEMBL4291285;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4270063/target=_blank>CHEMBL4270063</a>;;-2.99;Horton JR, Woodcock CB, Chen Q, Liu X, Zhang X, Shanks J, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Cyr M, Pohida K, Hu X, Shah P, Xu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Cheng X.: Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J Med Chem, Volume 61 (23), 2018;PAMPA;0.0010232929922807535
MM471754;MM471754;COC(=O)C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1;HHVOOJDLCVOLKI-VWLOTQADSA-N;398.51;4.95;57055437;CHEMBL4295040;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4256799/target=_blank>CHEMBL4256799</a>;;-6.01;Bertamino A, Iraci N, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Pepe G, Sala M, Soldovieri MV, Mosca I, Gonzalez-Rodriguez S, Fernandez-Carvajal A, Ferrer-Montiel A, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I.: Identification of a Potent Tryptophan-Based TRPM8 Antagonist With in Vivo Analgesic Activity. J Med Chem, Volume 61 (14), 2018;PAMPA;0.000000977237220955811
MM471549;MM471549;COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12;YBLWOZUPHDKFOT-UHFFFAOYSA-N;341.8;4.85;9549305;CHEMBL439259;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.47;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0003388441561392024
MM471765;MM471765;Cc1cc(C=CC(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc(C2OC(CO)C(O)C(O)C2O)c(O)cc1C(C)C;MWKPZSAYDCWXQK-MNTZPKNGSA-N;585.74;2.86;155512672;CHEMBL4437509;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4311711/target=_blank>CHEMBL4311711</a>;;-6.3;Kuroda S, Kobashi Y, Oi T, Kawabe K, Shiozawa F, Okumura-Kitajima L, Sugisaki-Kitano M, Io F, Yamamoto K, Kakinuma H.: Discovery of potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor SGL5213 for type 2 diabetes treatment. Bioorg Med Chem, Volume 27 (2), 2019;PAMPA;0.0000005011872336272725
MM471785;MM471785;COc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O;JYXFPWJRSZGEBC-UHFFFAOYSA-N;540.64;2.43;155513436;CHEMBL4438430;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-4.35;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.00004466835921509635
MM472249;MM472249;O=C(NC1CCC(c2ccccc2)CC1)c1[nH]c(=O)[nH]c(=O)c1O;;329.36;1.23;89862354;CHEMBL4439500;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-5.92;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.0000012022644346174132
MM472252;MM472252;CCN(C(=O)OC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1;GTXYAGIZFYSRDP-UHFFFAOYSA-N;637.67;6.08;155514266;CHEMBL4439859;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.18;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00006606934480075965
MM472267;MM472267;CC(=O)NC1CC(N(C)C(C)C)CCC1N1CCC(Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O;GVOISEJVFFIGQE-YCZSINBZSA-N;506.57;3.43;23725177;CHEMBL4442783;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-4.35;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.00004466835921509635
MM472272;MM472272;Cn1c(C(=O)NC2(c3ccc(CO)cc3)COC2)cc2c(Cl)c(Cl)ccc21;SOTJPDGLCOSZOR-UHFFFAOYSA-N;405.28;3.63;155516063;CHEMBL4442828;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-4.81;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000015488166189124828
MM471461;MM471461;C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(Br)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12;QPQPGYRSRSALDI-ZFHJGTQRSA-N;533.59;7.67;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315699/target=_blank>CHEMBL4315699</a>;;-4.93;BorkovĂˇ L, Frydrych I, JakubcovĂˇ N, AdĂˇmek R, LiĹˇkovĂˇ B, GurskĂˇ S, MedvedĂ­kovĂˇ M, HajdĂşch M, Urban M.: Synthesis and biological evaluation of triterpenoid thiazoles derived from betulonic acid, dihydrobetulonic acid, and ursonic acid. Eur J Med Chem, Volume 185, 2020;PAMPA;0.000011748975549395302
MM472270;MM472270;CONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1;PLXFEKXUZHVCCT-UHFFFAOYSA-N;462.33;3.36;155517974;CHEMBL4445276;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-4.56;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.00002754228703338169
MM472251;MM472251;CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O;OHUDQFHGSHRNJY-UHFFFAOYSA-N;657.72;5.27;155518249;CHEMBL4445911;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.31;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00004897788193684466
MM472250;MM472250;O=C(NC1CCC(c2ccccc2)CC1)c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1O;;419.48;2.75;117926681;CHEMBL4448686;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-4.8;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.00001584893192461114
MM471783;MM471783;Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)cc1)CC3;GMSDHGSEWWVTBL-UHFFFAOYSA-N;510.62;2.42;155521994;CHEMBL4451401;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-5.27;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.000005370317963702533
MM472271;MM472271;Cn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21;QGOMLLSXYOTEPC-UHFFFAOYSA-N;451.28;3.91;155523199;CHEMBL4452531;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-5.35;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000004466835921509635
MM471803;MM471803;CCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21;ZEBPOFKSMDBBIP-UHFFFAOYSA-N;312.2;4.54;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL869586/target=_blank>CHEMBL869586</a>;;-5.19;Gopalsamy A, Shi M, Ciszewski G, Park K, Ellingboe JW, Orlowski M, Feld B, Howe AY.: Design and synthesis of 2,3,4,9-tetrahydro-1H-carbazole and 1,2,3,4-tetrahydro-cyclopenta[b]indole derivatives as non-nucleoside inhibitors of hepatitis C virus NS5B RNA-dependent RNA polymerase. Bioorg Med Chem Lett, Volume 16 (9), 2006;PAMPA;0.000006456542290346549
MM471762;MM471762;Cc1cccc(Nc2nc(NC3CCCCC3N)c(C#N)cc2C(N)=O)c1;XAMCCSYNPOEISO-DLBZAZTESA-N;364.45;2.79;69284028;CHEMBL4457164;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4305540/target=_blank>CHEMBL4305540</a>;;-4.8;Taniguchi T, Inagaki H, Baba D, Yasumatsu I, Toyota A, Kaneta Y, Kiga M, Iimura S, Odagiri T, Shibata Y, Ueda K, Seo M, Shimizu H, Imaoka T, Nakayama K.: Discovery of Novel Pyrido-pyridazinone Derivatives as FER Tyrosine Kinase Inhibitors with Antitumor Activity. ACS Med Chem Lett, Volume 10 (5), 2019;PAMPA;0.00001584893192461114
MM472266;MM472266;CC(C)N(C)C1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)C(NS(C)(=O)=O)C1;PJTGSIKANITYOO-RCOXNQKVSA-N;542.63;2.84;154572822;CHEMBL4457723;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-4.4;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.000039810717055349695
MM472262;MM472262;CC(C)N(C)C1CCC(N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(NS(C)(=O)=O)C1;KCGHNEUWTNNXMF-WCIQWLHISA-N;518.6;2.22;155529593;CHEMBL4463290;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-4.23;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.00005888436553555884
MM472263;MM472263;CC(C)N(C)C1CCC(N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(N(C)S(C)(=O)=O)C1;QOMDNJVIZCGTRR-IVAOSVALSA-N;532.63;2.56;155531379;CHEMBL4465351;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-5.19;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.000006456542290346549
MM472259;MM472259;CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O;ZAPGMDYFSUZKCG-UHFFFAOYSA-N;671.75;5.58;155533768;CHEMBL4469782;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.39;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.0000407380277804113
MM472265;MM472265;CC(C)N(C)C1CCC(N2CCC(Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)C(CS(C)(=O)=O)C1;CJGHKRWUTQLMOP-REIYTJMXSA-N;541.64;3.58;68772423;CHEMBL4470701;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4339727/target=_blank>CHEMBL4339727</a>;;-5.85;Yang MG, Xiao Z, Cherney RJ, Tebben AJ, Batt DG, Brown GD, Chen J, Cvijic ME, Dabros M, Duncia JV, Galella M, Gardner DS, Khandelwal P, Ko SS, Malley MF, Mo R, Pang J, Rose AV, Santella JB, Shi H, Srivastava A, Traeger SC, Wang B, Xu S, Zhao R, Barrish JC, Mandlekar S, Zhao Q, Carter PH.: Use of a Conformational-Switching Mechanism to Modulate Exposed Polarity: Discovery of CCR2 Antagonist BMS-741672. ACS Med Chem Lett, Volume 10 (3), 2019;PAMPA;0.0000014125375446227554
MM471763;MM471763;Cc1cc(C=CC(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc(C2OC(CO)C(O)C(O)C2O)c(C)cc1C;IQQXSBWTAXVZMJ-NQANJDNISA-N;555.71;2.64;155534804;CHEMBL4471283;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4311711/target=_blank>CHEMBL4311711</a>;;-5.12;Kuroda S, Kobashi Y, Oi T, Kawabe K, Shiozawa F, Okumura-Kitajima L, Sugisaki-Kitano M, Io F, Yamamoto K, Kakinuma H.: Discovery of potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor SGL5213 for type 2 diabetes treatment. Bioorg Med Chem, Volume 27 (2), 2019;PAMPA;0.000007585775750291836
MM472268;MM472268;Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21;VTCQBZIYGBVVGY-UHFFFAOYSA-N;419.26;3.84;130418263;CHEMBL4471410;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-5.28;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000005248074602497723
MM472260;MM472260;CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(F)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O;HWHRKUXLDXFZKY-UHFFFAOYSA-N;663.68;5.54;155537239;CHEMBL4474552;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.14;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00007244359600749906
MM472275;MM472275;Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21;GAVIPRBFFNZNSO-UHFFFAOYSA-N;524.4;5.14;155538643;CHEMBL4476654;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-5.8;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000001584893192461114
MM471788;MM471788;Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3;KLPAPRYWQRQOED-UHFFFAOYSA-N;594.61;3.32;134560277;CHEMBL4483030;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-4.36;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.000043651583224016566
MM472026;MM472026;Cc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;;644.8;4.62;44593666;CHEMBL450668;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2433978/target=_blank>CHEMBL2433978</a>;;-5.96;Tora G, Degnan AP, Conway CM, Kostich WA, Davis CD, Pin SS, Schartman R, Xu C, Widmann KA, Macor JE, Dubowchik GM.: Preparation of imidazoles as potent calcitonin gene-related peptide (CGRP) antagonists. Bioorg Med Chem Lett, Volume 23 (20), 2013;PAMPA;0.000001096478196143185
MM472248;MM472248;Nc1c(C(=O)NC2CCc3cc(OCc4ccccc4)ccc32)[nH]c(=O)[nH]c1=O;LZSVSZJDLSTBAJ-MRXNPFEDSA-N;392.42;1.64;117926300;CHEMBL4513722;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-4.11;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.00007762471166286911
MM472278;MM472278;CN(C(=O)CCSc1nc2cc(Cl)ccc2o1)C1CCS(=O)(=O)CC1;MGTOZWPIBUSAKO-UHFFFAOYSA-N;402.93;3;155546243;CHEMBL4530613;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4359384/target=_blank>CHEMBL4359384</a>;;-4.36;Moure AL, Narula G, Sorrentino F, Bojang A, Tsui CKM, Sao Emani C, Porras-De Francisco E, DĂ­az B, Rebollo-LĂłpez MJ, Torres-GĂłmez PA, LĂłpez-RomĂˇn EM, Camino I, Casado Castro P, Guijarro LĂłpez L, Ortega F, Ballell L, Barros-Aguirre D, RemuiĂ±Ăˇn Blanco M, Av-Gay Y.: MymA Bioactivated Thioalkylbenzoxazole Prodrug Family Active against Mycobacterium tuberculosis. J Med Chem, Volume 63 (9), 2020;PAMPA;0.000043651583224016566
MM472256;MM472256;CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1;RDPCCBKYRUVARX-UHFFFAOYSA-N;579.63;5.92;155546880;CHEMBL4534277;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.14;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00007244359600749906
MM471781;MM471781;Cc1cc2cc(n1)-c1cnn(C)c1OCCCC(C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)NC2=O;AIQBYZOTCIQTGW-HXUWFJFHSA-N;542.69;3.77;139600318;CHEMBL4537790;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4324133/target=_blank>CHEMBL4324133</a>;;-5.28;Engelhardt H, BĂ¶se D, Petronczki M, Scharn D, Bader G, Baum A, Bergner A, Chong E, DĂ¶bel S, Egger G, Engelhardt C, Ettmayer P, Fuchs JE, Gerstberger T, Gonnella N, Grimm A, Grondal E, Haddad N, Hopfgartner B, Kousek R, Krawiec M, Kriz M, Lamarre L, Leung J, Mayer M, Patel ND, Simov BP, Reeves JT, Schnitzer R, Schrenk A, Sharps B, Solca F, StadtmĂĽller H, Tan Z, Wunberg T, Zoephel A, McConnell DB.: Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J Med Chem, Volume 62 (22), 2019;PAMPA;0.000005248074602497723
MM471786;MM471786;Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(F)c1)CC3;YIENLOQGUANJTL-UHFFFAOYSA-N;528.61;2.56;155549421;CHEMBL4538356;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-4.77;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.00001698243652461746
MM471787;MM471787;Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3;;545.06;3.08;134559895;CHEMBL4546647;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-4.51;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.00003090295432513592
MM472254;MM472254;CCN(C(C)=O)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1;JLTMTIKOPCSSMO-UHFFFAOYSA-N;621.67;5.86;155552218;CHEMBL4546966;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.33;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00004677351412871981
MM472269;MM472269;Cn1c(C(=O)NC2(c3ccc(C(=O)O)nc3)COC2)cc2c(Cl)c(Cl)ccc21;FISMMKWCBDFTBO-UHFFFAOYSA-N;420.25;3.23;155552547;CHEMBL4547127;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-5.89;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000001288249551693135
MM472258;MM472258;CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(Cl)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O;KATMITIMPSRCKL-UHFFFAOYSA-N;692.17;5.92;155553685;CHEMBL4547789;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.09;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00008128305161640995
MM471789;MM471789;Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3;GGHDEWXYOLNPNC-UHFFFAOYSA-N;545.06;3.08;155555841;CHEMBL4551634;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-5.18;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.000006606934480075964
MM471764;MM471764;COc1cc(C(C)C)c(Cc2ccc(C=CC(C)(C)C(=O)NC(C)(C)CO)cc2)cc1C1OC(CO)C(O)C(O)C1O;AJBAXXZLRODFMW-YIIQLIBHSA-N;585.74;2.85;155555849;CHEMBL4551742;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4311711/target=_blank>CHEMBL4311711</a>;;-5.74;Kuroda S, Kobashi Y, Oi T, Kawabe K, Shiozawa F, Okumura-Kitajima L, Sugisaki-Kitano M, Io F, Yamamoto K, Kakinuma H.: Discovery of potent, low-absorbable sodium-dependent glucose cotransporter 1 (SGLT1) inhibitor SGL5213 for type 2 diabetes treatment. Bioorg Med Chem, Volume 27 (2), 2019;PAMPA;0.0000018197008586099826
MM471779;MM471779;COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1;;685.83;6.26;;CHEMBL4554522;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315219/target=_blank>CHEMBL4315219</a>;;-4.66;Soumyanarayanan U, Ramanujulu PM, Mustafa N, Haider S, Fang Nee AH, Tong JX, Tan KSW, Chng WJ, Dymock BW.: Discovery of a potent histone deacetylase (HDAC) 3/6 selective dual inhibitor. Eur J Med Chem, Volume 184, 2019;PAMPA;0.00002187761623949552
MM471779;MM471779;COc1ccc(CN2CCC(Nc3nc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)nc4cc(OC)c(OC)cc34)CC2)cc1;;685.83;6.26;;CHEMBL4554522;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315220/target=_blank>CHEMBL4315220</a>;;-5.1;Soumyanarayanan U, Ramanujulu PM, Mustafa N, Haider S, Fang Nee AH, Tong JX, Tan KSW, Chng WJ, Dymock BW.: Discovery of a potent histone deacetylase (HDAC) 3/6 selective dual inhibitor. Eur J Med Chem, Volume 184, 2019;PAMPA;0.000007943282347242822
MM472274;MM472274;Cn1c(C(=O)NC2(c3ccc(C(O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21;YBVGWRRPMBSVHG-QHCPKHFHSA-N;482.37;4.62;155556782;CHEMBL4556384;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-4.6;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000025118864315095822
MM471782;MM471782;Cc1cc2cc(n1)-c1cnn(C)c1OCCCC(C)Cn1c(nc3ccccc31)NC2=O;KHVDGZRHSTVJLQ-OAHLLOKOSA-N;430.51;4.03;155444797;CHEMBL4562138;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4324133/target=_blank>CHEMBL4324133</a>;;-6.7;Engelhardt H, BĂ¶se D, Petronczki M, Scharn D, Bader G, Baum A, Bergner A, Chong E, DĂ¶bel S, Egger G, Engelhardt C, Ettmayer P, Fuchs JE, Gerstberger T, Gonnella N, Grimm A, Grondal E, Haddad N, Hopfgartner B, Kousek R, Krawiec M, Kriz M, Lamarre L, Leung J, Mayer M, Patel ND, Simov BP, Reeves JT, Schnitzer R, Schrenk A, Sharps B, Solca F, StadtmĂĽller H, Tan Z, Wunberg T, Zoephel A, McConnell DB.: Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors. J Med Chem, Volume 62 (22), 2019;PAMPA;0.00000019952623149688787
MM472255;MM472255;CCN(C(=O)C(F)(F)F)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1;KTLDBFJVHFKOIM-UHFFFAOYSA-N;675.64;6.4;155550449;CHEMBL4566001;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.08;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00008317637711026709
MM472277;MM472277;O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCC1;ZEVBOEDJZZOGNS-UHFFFAOYSA-N;310.81;3.59;851298;CHEMBL4566791;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4359384/target=_blank>CHEMBL4359384</a>;;-4.11;Moure AL, Narula G, Sorrentino F, Bojang A, Tsui CKM, Sao Emani C, Porras-De Francisco E, DĂ­az B, Rebollo-LĂłpez MJ, Torres-GĂłmez PA, LĂłpez-RomĂˇn EM, Camino I, Casado Castro P, Guijarro LĂłpez L, Ortega F, Ballell L, Barros-Aguirre D, RemuiĂ±Ăˇn Blanco M, Av-Gay Y.: MymA Bioactivated Thioalkylbenzoxazole Prodrug Family Active against Mycobacterium tuberculosis. J Med Chem, Volume 63 (9), 2020;PAMPA;0.00007762471166286911
MM472253;MM472253;CCN(C(=O)N(C)C)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1;OYGULRZSBOLZIQ-UHFFFAOYSA-N;650.71;5.99;155562565;CHEMBL4571040;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.24;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000057543993733715664
MM472247;MM472247;Nc1c(C(=O)NC2CCCc3c(OCc4ccccc4)cccc32)[nH]c(=O)[nH]c1=O;;406.44;2.03;117926774;CHEMBL4583457;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-4.15;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.00007079457843841373
MM472257;MM472257;CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O;GNVCMYILVHMRRT-UHFFFAOYSA-N;675.71;5.41;155561940;CHEMBL4583513;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329907/target=_blank>CHEMBL4329907</a>;;-4.18;Yeung KS, Beno BR, Mosure K, Zhu J, Grant-Young KA, Parcella K, Anjanappa P, Bora RO, Selvakumar K, Wang YK, Fang H, Krause R, Rigat K, Liu M, Lemm J, Sheriff S, Witmer M, Tredup J, Jardel A, Kish K, Parker D, Haskell R, Santone K, Meanwell NA, Soars MG, Roberts SB, Kadow JF.: Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00006606934480075965
MM472273;MM472273;Cn1c(C(=O)NC2(c3ccc([C@@H](O)c4cccnc4)cc3)COC2)cc2c(Cl)c(Cl)ccc21;YBVGWRRPMBSVHG-HSZRJFAPSA-N;482.37;4.62;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-4.68;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.00002089296130854041
MM472246;MM472246;Nc1c(C(=O)NC2CCC(c3ccccc3)c3ccccc32)[nH]c(=O)[nH]c1=O;;376.42;2.04;117926750;CHEMBL4586520;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4327022/target=_blank>CHEMBL4327022</a>;;-4.49;Hu CH, Wang TC, Qiao JX, Haque L, Chen AYA, Taylor DS, Ying X, Onorato JM, Galella M, Shen H, Huang CS, Toussaint N, Li YX, Abell L, Adam LP, Gordon D, Wexler RR, Finlay HJ.: Discovery and synthesis of tetrahydropyrimidinedione-4-carboxamides as endothelial lipase inhibitors. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.00003235936569296281
MM472276;MM472276;CC(=O)OC(C)OC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1)c1cccnc1;DMTXRTLDBZBPQQ-UHFFFAOYSA-N;596.47;5.12;155569162;CHEMBL4589459;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4350236/target=_blank>CHEMBL4350236</a>;;-4.93;Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, Kargman S, Cantley LC.: Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorg Med Chem Lett, Volume 29 (17), 2019;PAMPA;0.000011748975549395302
MM471459;MM471459;C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12;ODIHQYMUHPRVPR-NXEQSAOGSA-N;510.79;7.48;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315699/target=_blank>CHEMBL4315699</a>;;-5.34;BorkovĂˇ L, Frydrych I, JakubcovĂˇ N, AdĂˇmek R, LiĹˇkovĂˇ B, GurskĂˇ S, MedvedĂ­kovĂˇ M, HajdĂşch M, Urban M.: Synthesis and biological evaluation of triterpenoid thiazoles derived from betulonic acid, dihydrobetulonic acid, and ursonic acid. Eur J Med Chem, Volume 185, 2020;PAMPA;0.000004570881896148752
MM471784;MM471784;Cc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O;KKBRRNNDFZASCJ-UHFFFAOYSA-N;524.64;2.73;155554333;CHEMBL4592118;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4338138/target=_blank>CHEMBL4338138</a>;;-4.64;Kawai J, Toki T, Ota M, Inoue H, Takata Y, Asahi T, Suzuki M, Shimada T, Ono K, Suzuki K, Takaishi S, Ohki H, Matsui S, Tsutsumi S, Hirota Y, Nakayama K.: Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with in Vivo Antitumor Activity. J Med Chem, Volume 62 (22), 2019;PAMPA;0.00002290867652767775
MM471520;MM471520;CCCCCCCc1c(C)[nH]c2cc(OC)ccc2c1=O;;287.4;4.77;100474;CHEMBL527822;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-3.17;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0006760829753919819
MM471493;MM471493;CCOCCOc1ccc(C(=O)CCN(C)C)cc1;YVMIKURCTBEMCU-UHFFFAOYSA-N;265.35;2.24;44186301;CHEMBL539139;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.8;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00015848931924611142
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3532288/target=_blank>CHEMBL3532288</a>;;-4.47;Nishimuta H, Nakagawa T, Nomura N, Yabuki M.: Significance of reductive metabolism in human intestine and quantitative prediction of intestinal first-pass metabolism by cytosolic reductive enzymes. Drug Metab Dispos, Volume 41 (5), 2013;PAMPA;0.000033884415613920276
MM471479;MM471479;CCCCCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1;KNPWKYPFGSHIOM-UHFFFAOYSA-N;359.9;5.98;44186299;CHEMBL540227;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-5.7;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.0000019952623149688787
MM471551;MM471551;COc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1Cl;XHNLBHIDLMMRFX-UHFFFAOYSA-N;341.8;4.85;16085873;CHEMBL548963;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696258/target=_blank>CHEMBL1696258</a>;;-3.47;Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.: Evaluation of Diarylureas for Activity Against Plasmodium falciparum. ACS Med Chem Lett, Volume 1 (9), 2010;PAMPA;0.0003388441561392024
MM471494;MM471494;CCCCCCSc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1;JCPLAMNBZJOBSS-UHFFFAOYSA-N;454.7;4.52;44185860;CHEMBL550760;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.8;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00015848931924611142
MM471478;MM471478;CCCCCCOc1ccc(C(=O)CCNc2ccccc2)cc1;FDHFMTGLJWTADB-UHFFFAOYSA-N;325.45;5.33;44186520;CHEMBL550841;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-6.7;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00000019952623149688787
MM471489;MM471489;CCN1CCC(Cc2ccc(C(=O)CCN(C)C)cc2)CC1;MJKBOVKEXYJGBQ-UHFFFAOYSA-N;302.46;3.1;45270610;CHEMBL551244;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.85;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.0001412537544622754
MM471483;MM471483;CCCCCCSc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl;MMZLNKJLYDEBGH-UHFFFAOYSA-N;495.54;5.21;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.52;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.000030199517204020192
MM471798;MM471798;COc1ccc(CNc2nc(SC)nc3c2cnn3CC(Cl)c2ccccc2)cc1;MDRRJZBAXQKICB-UHFFFAOYSA-N;439.97;5.15;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-5.82;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.0000015135612484362072
MM471487;MM471487;CCCCCCOc1ccc(C(=O)CCN(C)C)c(Br)c1;LZOVXMFTOXYNNG-UHFFFAOYSA-N;356.3;4.54;44186424;CHEMBL551791;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.1;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00007943282347242822
MM471491;MM471491;CCCCCCSc1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl;BOTHSWILLQNCAB-UHFFFAOYSA-N;374.38;5.94;44185914;CHEMBL552517;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.85;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.0001412537544622754
MM471496;MM471496;CCCCCCOc1ccc(C(=O)CCN(C)C)c(N(C)C)c1;YJUFQRISAJWTSK-UHFFFAOYSA-N;320.48;3.85;44186100;CHEMBL552742;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.77;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00016982436524617443
MM471957;MM471957;CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O;;628.76;7.24;9852185;CHEMBL555017;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-5.64;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.0000022908676527677747
MM471484;MM471484;CCCCCS(=O)(=O)Nc1ccc(C(=O)CCN(C)C)cc1;JMSFRMCZMZKUOB-UHFFFAOYSA-N;326.46;2.75;44186305;CHEMBL555726;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.3;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00005011872336272725
MM471481;MM471481;CCCCCCSc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1;QEIBGAYGXNALFP-UHFFFAOYSA-N;404.4;5.57;44185856;CHEMBL557906;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-5;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00001
MM471485;MM471485;CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1;HCWMJBYRQCDHLK-UHFFFAOYSA-N;495.54;5.21;44186561;CHEMBL558298;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.3;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00005011872336272725
MM471486;MM471486;CCCCCCSc1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl;APGLOJXHKLCBCF-UHFFFAOYSA-N;374.38;5.94;44186652;CHEMBL559521;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.15;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00007079457843841373
MM471497;MM471497;CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl;ITQVSIWATSZQNW-UHFFFAOYSA-N;404.4;5.57;44186514;CHEMBL559522;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.77;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00016982436524617443
MM471490;MM471490;CCCCCCSc1ccc(C(=O)CCN(C)C)c(Cl)c1Cl;DGPOADAMPHAWGG-UHFFFAOYSA-N;362.37;5.8;44186513;CHEMBL560568;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.85;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.0001412537544622754
MM471480;MM471480;CCCCNC(=O)Nc1ccc(C(=O)CCN(C)C)cc1;QNUZULQSJOIIBQ-UHFFFAOYSA-N;291.4;2.74;44186563;CHEMBL560675;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-5;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00001
MM471482;MM471482;CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl;OJASFOKEQJZOBK-UHFFFAOYSA-N;495.54;5.21;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.7;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.000019952623149688786
MM471488;MM471488;CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN(C)C)cc1Cl;HHHRTHAUTLVXEZ-UHFFFAOYSA-N;394.36;4.48;44186656;CHEMBL561569;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-4.05;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00008912509381337459
MM471495;MM471495;CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CC2C)c(Cl)c1;HXLHSQSKXGQBDL-UHFFFAOYSA-N;371.93;3.97;44186603;CHEMBL561573;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.8;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00015848931924611142
MM471492;MM471492;CCCCCCOc1ccc(-c2ccc(C(=O)CCN(C)C)cc2)cc1;MNCVIWUMQIDQDU-UHFFFAOYSA-N;353.51;5.45;44186232;CHEMBL561653;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1034536/target=_blank>CHEMBL1034536</a>;;-3.82;Hwang JY, Arnold LA, Zhu F, Kosinski A, Mangano TJ, Setola V, Roth BL, Guy RK.: Improvement of pharmacological properties of irreversible thyroid receptor coactivator binding inhibitors. J Med Chem, Volume 52 (13), 2009;PAMPA;0.00015135612484362088
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3873507/target=_blank>CHEMBL3873507</a>;;-5.52;Shchegol'kov EV, Shchur IV, Burgart YV, Saloutin VI, Trefilova AN, Ljushina GA, Solodnikov SY, Markova LN, Maslova VV, Krasnykh OP, Borisevich SS, Khursan SL.: Polyfluorinated salicylic acid derivatives as analogs of known drugs: Synthesis, molecular docking and biological evaluation. Bioorg Med Chem, Volume 25 (1), 2017;PAMPA;0.0000030199517204020193
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428918/target=_blank>CHEMBL3428918</a>;;-5.74;Wu Y, Hu M, Yang L, Li X, Bian J, Jiang F, Sun H, You Q, Zhang X.: Novel natural-product-like caged xanthones with improved druglike properties and in vivo antitumor potency. Bioorg Med Chem Lett, Volume 25 (12), 2015;PAMPA;0.0000018197008586099826
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056608/target=_blank>CHEMBL1056608</a>;;-6.39;Dreassi E, Zizzari AT, Falchi F, Schenone S, Santucci A, Maga G, Botta M.: Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data. Eur J Med Chem, Volume 44 (9), 2009;PAMPA;0.00000040738027780411303
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4131170/target=_blank>CHEMBL4131170</a>;;-5.71;Zhang X, Bian J, Li X, Wu X, Dong Y, You Q.: 2-Substituted 3,7,8-trimethylnaphtho[1,2-b]furan-4,5-diones as specific L-shaped NQO1-mediated redox modulators for the treatment of non-small cell lung cancer. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000019498445997580454
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3587134/target=_blank>CHEMBL3587134</a>;;-5.71;Xu LL, Zhu JF, Xu XL, Zhu J, Li L, Xi MY, Jiang ZY, Zhang MY, Liu F, Lu MC, Bao QC, Li Q, Zhang C, Wei JL, Zhang XJ, Zhang LS, You QD, Sun HP.: Discovery and Modification of in Vivo Active Nrf2 Activators with 1,2,4-Oxadiazole Core: Hits Identification and Structure-Activity Relationship Study. J Med Chem, Volume 58 (14), 2015;PAMPA;0.0000019498445997580454
MM471458;MM471458;CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1;KRVCHLIPXSYGHJ-KNVGJEHWSA-N;510.79;7.63;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4315699/target=_blank>CHEMBL4315699</a>;;-7.16;BorkovĂˇ L, Frydrych I, JakubcovĂˇ N, AdĂˇmek R, LiĹˇkovĂˇ B, GurskĂˇ S, MedvedĂ­kovĂˇ M, HajdĂşch M, Urban M.: Synthesis and biological evaluation of triterpenoid thiazoles derived from betulonic acid, dihydrobetulonic acid, and ursonic acid. Eur J Med Chem, Volume 185, 2020;PAMPA;0.00000006918309709189362
MM471857;MM471857;CCOC(=O)c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(OC)ccc2c1=O;WPUKTSSXIZKTLM-UHFFFAOYSA-N;367.36;3.11;4295881;CHEMBL582392;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2175311/target=_blank>CHEMBL2175311</a>;;-4;Zhang Y, Clark JA, Connelly MC, Zhu F, Min J, Guiguemde WA, Pradhan A, Iyer L, Furimsky A, Gow J, Parman T, El Mazouni F, Phillips MA, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials. J Med Chem, Volume 55 (9), 2012;PAMPA;0.0001
MM471536;MM471536;Cc1[nH]c2ccccc2c(=O)c1Br;RPUCDXLAFUWPHF-UHFFFAOYSA-N;238.08;2.6;886844;CHEMBL582429;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261030/target=_blank>CHEMBL1261030</a>;;-4.87;Cross RM, Monastyrskyi A, Mutka TS, Burrows JN, Kyle DE, Manetsch R.: Endochin optimization: structure-activity and structure-property relationship studies of 3-substituted 2-methyl-4(1H)-quinolones with antimalarial activity. J Med Chem, Volume 53 (19), 2010;PAMPA;0.000013489628825916533
MM471593;MM471593;O=c1c2c([nH]c3cc(Cl)ccc13)CCCC2;HIIMAULBOMFTFN-UHFFFAOYSA-N;233.7;3.06;2870225;CHEMBL586279;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-4.12;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00007585775750291836
MM471509;MM471509;CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1;DWZAEMINVBZMHQ-UHFFFAOYSA-N;615.74;3.02;44516953;CHEMBL592445;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-7;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000001
MM471508;MM471508;CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1;QDYDLDKGDBEEOL-UHFFFAOYSA-N;575.67;2.15;44473371;CHEMBL592615;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-7;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000001
MM471506;MM471506;O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1;FVOXAVYMKTXHTN-UHFFFAOYSA-N;462.51;2.25;44513884;CHEMBL596597;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-5.85;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000014125375446227554
MM471500;MM471500;CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1;AGNQWSRFQIXLBD-UHFFFAOYSA-N;413.48;1.35;44514481;CHEMBL596790;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6.15;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000007079457843841374
MM471503;MM471503;O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1;MIPSHXJPVYIDDC-UHFFFAOYSA-N;491.55;2.35;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6.7;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.00000019952623149688787
MM471502;MM471502;Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1;RAOFVTJVOVNPMR-UHFFFAOYSA-N;475.55;3.16;44513888;CHEMBL597814;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-5.25;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.000005623413251903491
MM471501;MM471501;O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1;WTWXJMUDRHOZFG-UHFFFAOYSA-N;479.52;2.99;44514201;CHEMBL599246;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.000001
MM471507;MM471507;COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1;HRRNDHFMTPCCMO-UHFFFAOYSA-N;519.56;2.64;44515696;CHEMBL599259;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6.22;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000006025595860743581
MM471504;MM471504;O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccs1;IJAVTPLMQUWYCR-UHFFFAOYSA-N;467.56;2.92;44513887;CHEMBL599667;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-5.62;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000023988329190194897
MM471505;MM471505;O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccnc1;LWSJQJQMKYBWTR-UHFFFAOYSA-N;462.51;2.25;44513885;CHEMBL599668;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6.3;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.0000005011872336272725
MM471584;MM471584;O=c1c2c([nH]c3ccccc13)CCCC2;CVEXTAUZJWYDJX-UHFFFAOYSA-N;199.25;2.41;95996;CHEMBL602366;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1804799/target=_blank>CHEMBL1804799</a>;;-5;Cross RM, Maignan JR, Mutka TS, Luong L, Sargent J, Kyle DE, Manetsch R.: Optimization of 1,2,3,4-tetrahydroacridin-9(10H)-ones as antimalarials utilizing structure-activity and structure-property relationships. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001
MM471498;MM471498;NC1CCN(c2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1;OPTAOWZLDMSBKX-OAHLLOKOSA-N;392.48;3.09;25067564;CHEMBL604102;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073467/target=_blank>CHEMBL1073467</a>;;-6.72;Haydar SN, Yun H, Andrae PM, Mattes J, Zhang J, Kramer A, Smith DL, Huselton C, Graf R, Aschmies S, Schechter LE, Comery TA, Robichaud AJ.: 5-Cyclic amine-3-arylsulfonylindazoles as novel 5-HT6 receptor antagonists. J Med Chem, Volume 53 (6), 2010;PAMPA;0.00000019054607179632483
MM471499;MM471499;O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1;HRNGMKXGIBFNBE-UHFFFAOYSA-N;461.53;2.86;44513886;CHEMBL604908;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1065054/target=_blank>CHEMBL1065054</a>;;-6.7;Venkatesan AM, Dehnhardt CM, Delos Santos E, Chen Z, Dos Santos O, Ayral-Kaloustian S, Khafizova G, Brooijmans N, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Gibbons J, Abraham RT, Chaudhary I, Mansour TS.: Bis(morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor. J Med Chem, Volume 53 (6), 2010;PAMPA;0.00000019952623149688787
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;MM00551;CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1;JWHAUXFOSRPERK-UHFFFAOYSA-N;341.45;3.24;4932;CHEMBL631;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2160416/target=_blank>CHEMBL2160416</a>;;-2.82;Lowes D, Pradhan A, Iyer LV, Parman T, Gow J, Zhu F, Furimsky A, Lemoff A, Guiguemde WA, Sigal M, Clark JA, Wilson E, Tang L, Connelly MC, Derisi JL, Kyle DE, Mirsalis J, Guy RK.: Lead optimization of antimalarial propafenone analogues. J Med Chem, Volume 55 (13), 2012;PAMPA;0.0015135612484362087
MM471965;MM471965;COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1;OPXLLQIJSORQAM-UHFFFAOYSA-N;295.3;2.97;;;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3532288/target=_blank>CHEMBL3532288</a>;;-4.31;Nishimuta H, Nakagawa T, Nomura N, Yabuki M.: Significance of reductive metabolism in human intestine and quantitative prediction of intestinal first-pass metabolism by cytosolic reductive enzymes. Drug Metab Dispos, Volume 41 (5), 2013;PAMPA;0.00004897788193684466
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;MM00589;O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1;MVWVFYHBGMAFLY-UHFFFAOYSA-N;412.95;3.81;60854;CHEMBL708;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3532288/target=_blank>CHEMBL3532288</a>;;-4.17;Nishimuta H, Nakagawa T, Nomura N, Yabuki M.: Significance of reductive metabolism in human intestine and quantitative prediction of intestinal first-pass metabolism by cytosolic reductive enzymes. Drug Metab Dispos, Volume 41 (5), 2013;PAMPA;0.00006760829753919819
N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine;MM00459;CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12;WHTVZRBIWZFKQO-UHFFFAOYSA-N;319.88;4.81;2719;CHEMBL76;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103809/target=_blank>CHEMBL1103809</a>;;-3.11;Ray S, Madrid PB, Catz P, LeValley SE, Furniss MJ, Rausch LL, Guy RK, DeRisi JL, Iyer LV, Green CE, Mirsalis JC.: Development of a new generation of 4-aminoquinoline antimalarial compounds using predictive pharmacokinetic and toxicology models. J Med Chem, Volume 53 (9), 2010;PAMPA;0.0007762471166286919
3-Phenylpropionic Acid;MM00605;O=C(O)CCc1ccccc1;XMIIGOLPHOKFCH-UHFFFAOYSA-N;150.18;1.7;107;CHEMBL851;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-5.78;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000016595869074375596
MM471405;MM471405;CC(=O)NC(=O)NCc1ccccc1;;192.22;1.03;571734;CHEMBL96134;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801192/target=_blank>CHEMBL3801192</a>;;-4.79;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000162181009735893
MM471405;MM471405;CC(=O)NC(=O)NCc1ccccc1;;192.22;1.03;571734;CHEMBL96134;GENER;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3801194/target=_blank>CHEMBL3801194</a>;;-4.79;Lassalas P, Gay B, Lasfargeas C, James MJ, Tran V, Vijayendran KG, Brunden KR, Kozlowski MC, Thomas CJ, Smith AB, Huryn DM, Ballatore C.: Structure Property Relationships of Carboxylic Acid Isosteres. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000162181009735893
MM472427;MM472427;Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O;;700.79;7.58;;CHEMBL1094250;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106546/target=_blank>CHEMBL1106546</a>,meanlogPermvalue;;-7.2;Wei J, Stebbins JL, Kitada S, Dash R, Placzek W, Rega MF, Wu B, Cellitti J, Zhai D, Yang L, Dahl R, Fisher PB, Reed JC, Pellecchia M.: BI-97C1, an optically pure Apogossypol derivative as pan-active inhibitor of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (10), 2010;PAMPA;0.0000000630957344480193
MM472426;MM472426;Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O;;700.79;7.58;;CHEMBL1094366;GENER;EPAM;25;0;ph=7.2,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106546/target=_blank>CHEMBL1106546</a>,meanlogPermvalue;;-7.82;Wei J, Stebbins JL, Kitada S, Dash R, Placzek W, Rega MF, Wu B, Cellitti J, Zhai D, Yang L, Dahl R, Fisher PB, Reed JC, Pellecchia M.: BI-97C1, an optically pure Apogossypol derivative as pan-active inhibitor of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (10), 2010;PAMPA;0.000000015135612484362072
MM472151;MM472151;CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12;LZAUGCMVNLZVJV-UHFFFAOYSA-N;538.55;5.92;59275404;CHEMBL4093031;GENER;EPAMOL;25;;ph=7.4;;-4.01;Yeung KS, Beno BR, Parcella K, Bender JA, Grant-Young KA, Nickel A, Gunaga P, Anjanappa P, Bora RO, Selvakumar K, Rigat K, Wang YK, Liu M, Lemm J, Mosure K, Sheriff S, Wan C, Witmer M, Kish K, Hanumegowda U, Zhuo X, Shu YZ, Parker D, Haskell R, Ng A, Gao Q, Colston E, Raybon J, Grasela DM, Santone K, Gao M, Meanwell NA, Sinz M, Soars MG, Knipe JO, Roberts SB, Kadow JF.: Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J Med Chem, Volume 60 (10), 2017;PAMPA;0.00009772372209558111
MM472152;MM472152;CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12;LUIDEMBRIXHMJX-UHFFFAOYSA-N;520.56;5.78;46178246;CHEMBL4104000;GENER;EPAMOL;25;;ph=7.4;;-4.11;Yeung KS, Beno BR, Parcella K, Bender JA, Grant-Young KA, Nickel A, Gunaga P, Anjanappa P, Bora RO, Selvakumar K, Rigat K, Wang YK, Liu M, Lemm J, Mosure K, Sheriff S, Wan C, Witmer M, Kish K, Hanumegowda U, Zhuo X, Shu YZ, Parker D, Haskell R, Ng A, Gao Q, Colston E, Raybon J, Grasela DM, Santone K, Gao M, Meanwell NA, Sinz M, Soars MG, Knipe JO, Roberts SB, Kadow JF.: Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J Med Chem, Volume 60 (10), 2017;PAMPA;0.00007762471166286911
MM472153;MM472153;CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C)cc12;KCWQOCLBLVNNLJ-UHFFFAOYSA-N;519.58;6.39;59275242;CHEMBL4078188;GENER;EPAMOL;25;;ph=7.4;;-4;Yeung KS, Beno BR, Parcella K, Bender JA, Grant-Young KA, Nickel A, Gunaga P, Anjanappa P, Bora RO, Selvakumar K, Rigat K, Wang YK, Liu M, Lemm J, Mosure K, Sheriff S, Wan C, Witmer M, Kish K, Hanumegowda U, Zhuo X, Shu YZ, Parker D, Haskell R, Ng A, Gao Q, Colston E, Raybon J, Grasela DM, Santone K, Gao M, Meanwell NA, Sinz M, Soars MG, Knipe JO, Roberts SB, Kadow JF.: Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J Med Chem, Volume 60 (10), 2017;PAMPA;0.0001
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;PL-A;EPAM;25;0;ph=7.4;;-8.15;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.0000000070794578438413736
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;PL-A;EPAM;25;0;ph=7.4;;-6.09;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.0000008128305161640995
MM470973;MM470973;COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O;;368.39;3.37;969516;CHEMBL140;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-4.3;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00005011872336272725
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.52;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.000030199517204020192
MM471873;MM471873;CC(C)=CCC12OCC3C(CN(C)C)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;DGSALVZLMXELPV-LPIQBNQASA-N;409.48;2.76;71720706;CHEMBL2335649;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.72;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00019054607179632462
MM471883;MM471883;CCCCN(CCCC)CC1C2C=C3C(=O)c4c(O)cccc4OC34C1COC4(CC=C(C)C)C2=O;AKMLVNWGCVAXDQ-HQCJEUBQSA-N;493.64;5.1;71717024;CHEMBL2335653;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.3;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00005011872336272725
MM471872;MM471872;CC(C)=CCC12OC[C@@H]3[C@@H](CN(CCO)CCO)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O;SQCQXQYVRPHUJV-RRADVTQGSA-N;469.53;1.49;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.71;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00019498445997580456
MM471877;MM471877;CC(C)=CCC12OCC3C(COC(C)C)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;YGVBIDJABJLVOL-DGTITLQCSA-N;424.49;3.63;71720708;CHEMBL2335656;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.91;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0001230268770812381
MM471879;MM471879;CC(C)=CCC12OCC3C(COCc4ccccc4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;XTBWCIYKONYIDG-AQOIPSNVSA-N;472.54;4.42;71720068;CHEMBL2335657;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.08;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00008317637711026709
MM471876;MM471876;CC(=O)OCC1C2C=C3C(=O)c4c(O)cccc4OC34C1COC4(CC=C(C)C)C2=O;PJRSCTLUXRMVLG-LPIQBNQASA-N;424.45;2.77;71717025;CHEMBL2335659;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.84;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0001445439770745928
MM471882;MM471882;CC(C)=CCC12OCC3C(COC(=O)Cc4ccccc4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;VZIUOBFNNRUPAK-QBELJZEMSA-N;500.55;3.99;71717656;CHEMBL2335661;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.17;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00006760829753919819
MM471881;MM471881;CC(C)=CCC12OCC3C(CN4CCN(c5ccccc5)CC4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;FDQCMNZJDZSNSO-AKVKRZPISA-N;526.63;4.02;71718260;CHEMBL2335663;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.11;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00007762471166286911
MM471884;MM471884;CC(C)=CCc1c(O)cc(O)c2c1OC13C(=CC4C(=O)C1(CC=C(C)C)OCC3C4CN(C)C)C2=O;BFWOATMLPBMAGZ-RGAUDQMMSA-N;493.6;3.98;71718870;CHEMBL2335676;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.38;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00004168693834703355
MM471887;MM471887;CC(=O)OCC1C2C=C3C(=O)c4c(O)cc(O)c(CC=C(C)C)c4OC34C1COC4(CC=C(C)C)C2=O;XAUUFNQHVHEWRB-RGAUDQMMSA-N;508.57;3.98;71720718;CHEMBL2336095;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.47;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.000033884415613920276
MM471878;MM471878;CC(C)=CCC12OCC3C(CN4CCCC4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;WHJWIMGVRAXDAG-RRADVTQGSA-N;435.52;3.3;71719478;CHEMBL2336103;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.97;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00010715193052376059
MM471875;MM471875;CC(C)=CCC12OCC3C(CN4CCOCC4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;OKZLQEMFGUVIIO-RRADVTQGSA-N;451.52;2.53;71719479;CHEMBL2336105;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.81;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0001548816618912481
MM471885;MM471885;CC(C)=CCC12OCC3C(CN4CCNCC4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;ZWUIYHCRZFZHSZ-RRADVTQGSA-N;450.54;2.11;71718274;CHEMBL2336106;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.43;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00003715352290971728
MM471874;MM471874;CC(C)=CCC12OCC3C(CN4CCN(C)CC4)C(C=C4C(=O)c5c(O)cccc5OC431)C2=O;ZHNYTCAVYDPJHL-FAJRVWBFSA-N;464.56;2.45;71717670;CHEMBL2336107;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.81;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0001548816618912481
MM471886;MM471886;CC(C)=CCC12OCC3C(CN4CCOCC4)C(C=C4C(=O)c5c(O)cc6c(c5OC431)C=CC(C)(C)O6)C2=O;CNZPDAQEGUHBIG-GPLVRGGGSA-N;533.62;3.72;71716437;CHEMBL2336111;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.44;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0000363078054770101
MM471889;MM471889;CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=CC3C(=O)C4(CC=C(C)C)OCC(C3CN3CCOCC3)C14O2;XWMXKRFKQNHZRZ-BSIBGSSKSA-N;535.64;3.75;71720721;CHEMBL2336118;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.55;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00002818382931264455
MM471880;MM471880;CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O;XZPYBDPGHSLINX-OHTINKFRSA-N;380.44;3.76;71720741;CHEMBL2336600;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.11;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00007762471166286911
MM471888;MM471888;CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5ccccc5OC431)C2=O;ZWXWLIRGVCGFJK-PUVDAUEISA-N;364.44;4.05;71719494;CHEMBL2336601;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-4.53;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.00002951209226666384
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4130770/target=_blank>CHEMBL4130770</a>;;-3.95;Xu XL, Yang YR, Mo XF, Wei JL, Zhang XJ, You QD.: Design, synthesis, and evaluation of benzofuran derivatives as novel anti-pancreatic carcinoma agents via interfering the hypoxia environment by targeting HIF-1Î± pathway. Eur J Med Chem, Volume 137, 2017;PAMPA;0.0001122018454301963
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342435/target=_blank>CHEMBL2342435</a>;;-3.27;Zhang X, Li X, Sun H, Wang X, Zhao L, Gao Y, Liu X, Zhang S, Wang Y, Yang Y, Zeng S, Guo Q, You Q.: Garcinia  xanthones as orally active antitumor agents. J Med Chem, Volume 56 (1), 2013;PAMPA;0.0005370317963702527
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-5.8;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.000001584893192461114
MM471047;MM471047;Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21;OIDIFCINLNNUKU-UHFFFAOYSA-N;320.18;4.13;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3996837/target=_blank>CHEMBL3996837</a>;;-4.73;Tzvetkov NT, Stammler HG, Neumann B, Hristova S, Antonov L, Gastreich M.: Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. Eur J Med Chem, Volume 127, 2017;PAMPA;0.000018620871366628657
MM471048;MM471048;Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1;IJGQJSMRACUEMU-UHFFFAOYSA-N;320.18;4.13;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3996837/target=_blank>CHEMBL3996837</a>;;-4.75;Tzvetkov NT, Stammler HG, Neumann B, Hristova S, Antonov L, Gastreich M.: Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. Eur J Med Chem, Volume 127, 2017;PAMPA;0.00001778279410038923
MM474762;MM474762;COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1;LBAGNMNWIAWTLK-WQRHYEAKSA-N;402.41;3.48;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3380445/target=_blank>CHEMBL3380445</a>;;-6.17;Jagtap AD, Chang PT, Liu JR, Wang HC, Kondekar NB, Shen LJ, Tseng HW, Chen GS, Chern JW.: Novel acylureidoindolin-2-one derivatives as dual Aurora B/FLT3 inhibitors for the treatment of acute myeloid leukemia. Eur J Med Chem, Volume 85, 2014;PAMPA;0.0000006760829753919819
MM474763;MM474763;COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1;MUEJCYLSAWKRDN-WQRHYEAKSA-N;474.47;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3380445/target=_blank>CHEMBL3380445</a>;;-6.64;Jagtap AD, Chang PT, Liu JR, Wang HC, Kondekar NB, Shen LJ, Tseng HW, Chen GS, Chern JW.: Novel acylureidoindolin-2-one derivatives as dual Aurora B/FLT3 inhibitors for the treatment of acute myeloid leukemia. Eur J Med Chem, Volume 85, 2014;PAMPA;0.00000022908676527677748
MM474764;MM474764;COc1ccc(C(=O)NC(=O)Nc2cc3c(cc2F)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cc1;BGVHRAAMOSNTDT-SXGWCWSVSA-N;492.46;3.93;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3380445/target=_blank>CHEMBL3380445</a>;;-5.61;Jagtap AD, Chang PT, Liu JR, Wang HC, Kondekar NB, Shen LJ, Tseng HW, Chen GS, Chern JW.: Novel acylureidoindolin-2-one derivatives as dual Aurora B/FLT3 inhibitors for the treatment of acute myeloid leukemia. Eur J Med Chem, Volume 85, 2014;PAMPA;0.0000024547089156850284
MM474765;MM474765;COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)c(F)c1;RVVGEXZEXCMBCG-YVLHZVERSA-N;492.46;3.93;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3380445/target=_blank>CHEMBL3380445</a>;;-5.6;Jagtap AD, Chang PT, Liu JR, Wang HC, Kondekar NB, Shen LJ, Tseng HW, Chen GS, Chern JW.: Novel acylureidoindolin-2-one derivatives as dual Aurora B/FLT3 inhibitors for the treatment of acute myeloid leukemia. Eur J Med Chem, Volume 85, 2014;PAMPA;0.0000025118864315095823
MM474766;MM474766;COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1;NKKNQMFHKZEGQU-KQWNVCNZSA-N;588.64;4.06;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3380445/target=_blank>CHEMBL3380445</a>;;-5.75;Jagtap AD, Chang PT, Liu JR, Wang HC, Kondekar NB, Shen LJ, Tseng HW, Chen GS, Chern JW.: Novel acylureidoindolin-2-one derivatives as dual Aurora B/FLT3 inhibitors for the treatment of acute myeloid leukemia. Eur J Med Chem, Volume 85, 2014;PAMPA;0.000001778279410038923
MM470981;MM470981;COc1cc(C2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)ccc1O;BNQCNHAVQQYUDU-NTEUORMPSA-N;363.37;3.48;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-4.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.000012589254117941661
MM470980;MM470980;COc1ccc(C2/C(=C\c3ccc(O)c(OC)c3)C(=O)c3cccn32)cc1O;NQNCYUCZJVGCAV-XNTDXEJSSA-N;377.4;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470985;MM470985;COc1cc(C2/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)c3cccn32)ccc1O;NOOLFHUGTFEHAD-MHWRWJLKSA-N;421.45;4.1;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470977;MM470977;COc1cc(/C=C2/C(=O)c3cccn3C2c2ccccc2)ccc1O;DWJJQMLNNOGQQT-FOWTUZBSSA-N;331.37;4.07;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470974;MM470974;O=C1/C(=C/c2ccccc2)C(c2ccccc2)n2cccc21;DSBKTCLJBPZYKV-SAPNQHFASA-N;285.35;4.36;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-4;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.0001
MM470979;MM470979;COc1ccc(/C=C2/C(=O)c3cccn3C2c2ccc(OC)c(O)c2)cc1O;COQUAHWYJYLREY-XNTDXEJSSA-N;377.4;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470986;MM470986;COc1cc(C2/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)c3cccn32)ccc1O;VXLIXBPEBAEVIJ-OQLLNIDSSA-N;407.42;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470987;MM470987;O=C1/C(=C/c2ccc(O)c(O)c2)C(c2ccc(O)c(O)c2)n2cccc21;QRRWGDQOWXRNRP-MDWZMJQESA-N;349.34;3.18;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-5.7;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.0000019952623149688787
MM470975;MM470975;COc1cc(C2/C(=C\c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)c3cccn32)ccc1OCc1ccccc1;UGHISKUKVIUYBA-JWHWKPFMSA-N;633.74;9.1;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-10;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.0000000001
MM470982;MM470982;COc1ccc(/C=C2/C(=O)c3cccn3C2c2ccc(O)c(OC)c2)cc1O;DMVCNOVKHNEBEL-XNTDXEJSSA-N;377.4;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-4.4;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.000039810717055349695
MM470978;MM470978;COc1ccc(C2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)cc1O;YSSULCVGNRKDCX-NTEUORMPSA-N;363.37;3.48;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-4.4;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.000039810717055349695
MM470983;MM470983;COc1cc(/C=C2/C(=O)c3cccn3C2c2ccc(O)c(OC)c2)ccc1O;WTMOQRUSGZWIBR-XNTDXEJSSA-N;377.4;3.79;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470984;MM470984;COc1ccc(/C=C2/C(=O)c3cccn3C2c2ccc(O)c(OC)c2)c(OC)c1;XICZBHZGTCROHM-GZTJUZNOSA-N;391.42;4.09;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM470976;MM470976;O=C1/C(=C/c2ccc(O)c(O)c2)C(c2ccccc2)n2cccc21;FNDVAELMPYVSGS-RVDMUPIBSA-N;317.34;3.77;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-3.9;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.00012589254117941674
MM471049;MM471049;Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21;ISZVIYGCASWHFG-UHFFFAOYSA-N;303.72;3.62;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3996837/target=_blank>CHEMBL3996837</a>;;-4.5;Tzvetkov NT, Stammler HG, Neumann B, Hristova S, Antonov L, Gastreich M.: Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. Eur J Med Chem, Volume 127, 2017;PAMPA;0.000031622776601683795
MM471050;MM471050;Cn1cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2n1;BAPSXXUHQQELCY-UHFFFAOYSA-N;303.72;3.62;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3996837/target=_blank>CHEMBL3996837</a>;;-5.03;Tzvetkov NT, Stammler HG, Neumann B, Hristova S, Antonov L, Gastreich M.: Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. Eur J Med Chem, Volume 127, 2017;PAMPA;0.000009332543007969906
MM472009;MM472009;Cc1c(C(=O)NC2CCN(C)CC2)oc2ccc(N(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Br)cc3)cc12;SHUUTVAUPGSLJQ-UHFFFAOYSA-N;675.44;6.49;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4130770/target=_blank>CHEMBL4130770</a>;;-5.18;Xu XL, Yang YR, Mo XF, Wei JL, Zhang XJ, You QD.: Design, synthesis, and evaluation of benzofuran derivatives as novel anti-pancreatic carcinoma agents via interfering the hypoxia environment by targeting HIF-1Î± pathway. Eur J Med Chem, Volume 137, 2017;PAMPA;0.000006606934480075964
MM472008;MM472008;CCN(CC)CCNC(=O)c1oc2ccc(N(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Br)cc3)cc2c1C;MKSIQLOFEKFGAN-UHFFFAOYSA-N;677.46;6.73;;;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4130770/target=_blank>CHEMBL4130770</a>;;-5.6;Xu XL, Yang YR, Mo XF, Wei JL, Zhang XJ, You QD.: Design, synthesis, and evaluation of benzofuran derivatives as novel anti-pancreatic carcinoma agents via interfering the hypoxia environment by targeting HIF-1Î± pathway. Eur J Med Chem, Volume 137, 2017;PAMPA;0.0000025118864315095823
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3795358/target=_blank>CHEMBL3795358</a>;;-5.8;Jourdan JP, Since M, El Kihel L, Lecoutey C, Corvaisier S, Legay R, Sopkova-de Oliveira Santos J, Cresteil T, Malzert-FrĂ©on A, Rochais C, Dallemagne P.: Novel benzylidenephenylpyrrolizinones with pleiotropic activities potentially useful in Alzheimer's disease treatment. Eur J Med Chem, Volume 114, 2016;PAMPA;0.000001584893192461114
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4130770/target=_blank>CHEMBL4130770</a>;;-5.35;Xu XL, Yang YR, Mo XF, Wei JL, Zhang XJ, You QD.: Design, synthesis, and evaluation of benzofuran derivatives as novel anti-pancreatic carcinoma agents via interfering the hypoxia environment by targeting HIF-1Î± pathway. Eur J Med Chem, Volume 137, 2017;PAMPA;0.000004466835921509635
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;GIT-0;EPAM;25;0;ph=7.4,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3996837/target=_blank>CHEMBL3996837</a>;;-4.61;Tzvetkov NT, Stammler HG, Neumann B, Hristova S, Antonov L, Gastreich M.: Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors. Eur J Med Chem, Volume 127, 2017;PAMPA;0.000024547089156850286
2-Deoxyadenosine;MM00320;Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1;OLXZPDWKRNYJJZ-RRKCRQDMSA-N;251.25;-0.95;13730;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000016595869074375631
Acetamide;MM00321;CC(N)=O;DLFVBJFMPXGRIB-UHFFFAOYSA-N;59.07;-0.51;178;CHEMBL16081;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007943282347242813
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004786300923226385
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000001202264434617413
Adenine;MM00324;Nc1ncnc2nc[nH]c12;GFFGJBXGBJISGV-UHFFFAOYSA-N;135.13;-0.06;190;CHEMBL226345;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000020417379446695274
Alfuzosin;MM00328;COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC;WNMJYKCGWZFFKR-UHFFFAOYSA-N;389.46;1.35;2092;CHEMBL709;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005128613839913648
Amprenavir;MM00332;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1;YMARZQAQMVYCKC-OEMFJLHTSA-N;505.64;2.4;65016;CHEMBL116;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.27;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000005370317963702533
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.7543993733715695
Bromocriptine;MM00338;CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12;OZVBMTJYIDMWIL-AYFBDAFISA-N;654.61;3.19;31101;CHEMBL493;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005128613839913648
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.630780547701014
Chloramphenicol;MM00342;O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl;WIIZWVCIJKGZOK-UHFFFAOYSA-N;323.13;0.91;5959;CHEMBL130;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000008709635899560814
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.16;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000006918309709189363
Clonidine;MM00344;Clc1cccc(Cl)c1NC1=NCCN1;GJSURZIOUXUGAL-UHFFFAOYSA-N;230.1;2.17;2803;CHEMBL134;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008128305161640995
2-amino-3-methyl-4H-imidazol-5-one;MM00348;CN1CC(=O)N=C1N;DDRJAANPRJIHGJ-UHFFFAOYSA-N;113.12;-1.23;588;CHEMBL65567;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000021379620895022324
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000020892961308540407
D-Glucose;MM00352;OCC1OC(O)C(O)C(O)C1O;WQZGKKKJIJFFOK-GASJEMHNSA-N;180.16;-3.22;5793;CHEMBL1222250;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000007244359600749892
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.45;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.35481338923357547
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000028840315031266057
Meso-erythritol;MM00068;OC[C@H](O)[C@H](O)CO;UNXHWFMMPAWVPI-ZXZARUISSA-N;122.12;-2.31;222285;CHEMBL349605;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000008317637711026709
Estradiol;MM00197;CC12CCC3c4ccc(O)cc4CCC3C1CCC2O;VOXZDWNPVJITMN-UHFFFAOYSA-N;272.39;3.61;5757;CHEMBL135;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.7543993733715695
3-ethyl-3-methylpyrrolidine-2,5-dione;MM00359;CCC1(C)CC(=O)NC1=O;HAPOVYFOVVWLRS-UHFFFAOYSA-N;141.17;0.45;3291;CHEMBL696;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007413102413009177
Etoposide;MM00361;COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O;VJJPUSNTGOMMGY-UHFFFAOYSA-N;588.56;1.34;36462;CHEMBL44657;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000001621810097358933
Famciclovir;MM00362;CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O;GGXKWVWZWMLJEH-UHFFFAOYSA-N;321.34;0.54;3324;CHEMBL880;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.98;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000010471285480508985
2-phenylchromen-4-one;MM00364;O=c1cc(-c2ccccc2)oc2ccccc12;VHBFFQKBGNRLFZ-UHFFFAOYSA-N;222.24;3.46;10680;CHEMBL275638;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.41;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;257.03957827688646
2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-benzoic acid;MM00054;O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21;GNBHRKFJIUUOQI-UHFFFAOYSA-N;332.31;3.67;16850;CHEMBL1057;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.001445439770745928
Formamide;MM00365;NC=O;ZHNUHDYFZUAESO-UHFFFAOYSA-N;45.04;-0.9;713;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.16;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00006918309709189363
9-(1,3-dihydroxy-propoxymethane)guanine;MM00367;Nc1nc(O)c2ncn(COC(CO)CO)c2n1;IRSCQMHQWWYFCW-UHFFFAOYSA-N;255.23;-1.56;3454;CHEMBL182;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-13.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000008709635899560796
Genistein;MM00368;O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12;TZBJGXHYKVUXJN-UHFFFAOYSA-N;270.24;2.58;5280961;CHEMBL44;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00003235936569296281
Glycerol;MM00067;OCC(O)CO;PEDCQBHIVMGVHV-UHFFFAOYSA-N;92.09;-1.67;753;CHEMBL692;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.02;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000009549925860214369
Guanfacine;MM00370;N=C(N)NC(=O)Cc1c(Cl)cccc1Cl;INJOMKTZOLKMBF-UHFFFAOYSA-N;246.1;1.55;3519;CHEMBL862;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000008128305161640995
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000043651583224016655
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000008128305161640995
Hydroxyurea;MM00374;NC(=O)NO;VSNHCAURESNICA-UHFFFAOYSA-N;76.06;-0.96;3657;CHEMBL467;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000039810717055349695
Hypoxanthine;MM00375;O=c1nc[nH]c2nc[nH]c12;FDGQSTZJBFJUBT-UHFFFAOYSA-N;136.11;-0.35;790;CHEMBL1427;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000006606934480075964
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;MM00379;Cc1cc(C(=O)NNCc2ccccc2)no1;XKFPYPQQHFEXRZ-UHFFFAOYSA-N;231.26;1.42;3759;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.6302679918953817
Lamotrigine;MM00383;Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1;PYZRQGJRPPTADH-UHFFFAOYSA-N;256.1;2.01;3878;CHEMBL741;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000012589254117941661
Lansoprazole;MM00384;Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1;MJIHNNLFOKEZEW-UHFFFAOYSA-N;369.37;3.52;3883;CHEMBL480;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.75;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001778279410038923
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000013182567385564046
Meprobamate;MM00387;CCCC(C)(COC(N)=O)COC(N)=O;NPPQSCRMBWNHMW-UHFFFAOYSA-N;218.25;0.98;4064;CHEMBL979;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000008511380382023759
Methanol;MM00063;CO;OKKJLVBELUTLKV-UHFFFAOYSA-N;32.04;-0.39;887;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.57;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0026915348039269166
Methylprednisolone;MM00388;CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12;VHRSUDSXCMQTMA-UHFFFAOYSA-N;374.48;1.8;6741;CHEMBL650;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.95;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001122018454301963
Minoxidil;MM00393;Nc1cc(N2CCCCC2)nc(N)[n+]1[O-];ZFMITUMMTDLWHR-UHFFFAOYSA-N;209.25;-0.13;4201;CHEMBL802;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00009120108393559096
Nicotinamide;MM00396;NC(=O)c1cccnc1;DFPAKSUCGFBDDF-UHFFFAOYSA-N;122.13;0.18;936;CHEMBL1140;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00007244359600749906
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole;MM00399;COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1;SUBDBMMJDZJVOS-UHFFFAOYSA-N;345.42;2.9;4594;CHEMBL1503;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000002511886431509582
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole;MM00401;COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC;IQPSEEYGBUAQFF-UHFFFAOYSA-N;383.38;2.88;4679;CHEMBL1502;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.44;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000036307805477010174
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004168693834703355
2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;MM00407;O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1;FSVJFNAIGNNGKK-UHFFFAOYSA-N;312.41;2.53;4891;CHEMBL976;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.2754228703338166
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000005888436553555884
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;MM00409;CCC1(c2ccccc2)C(=O)NCNC1=O;DQMZLTXERSFNPB-UHFFFAOYSA-N;218.26;0.54;4909;CHEMBL856;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004365158322401661
Propylene Glycol;MM00414;CC(O)CO;DNIAPMSPPWPWGF-UHFFFAOYSA-N;76.1;-0.64;1030;CHEMBL286398;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0003019951720402016
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one;MM00415;CCCc1cc(=O)[nH]c(=S)[nH]1;KNAHARQHSZJURB-UHFFFAOYSA-N;170.24;1.38;657298;CHEMBL1518;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.02187761623949553
Ritonavir;MM00419;CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1;NCDNCNXCDXHOMX-UHFFFAOYSA-N;720.96;5.91;392622;CHEMBL163;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.87;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0013489628825916532
Sucrose;MM00421;OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O;CZMRCDWAGMRECN-UGDNZRGBSA-N;342.3;-5.4;5988;CHEMBL253582;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-15.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000000012302687708123811
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6.025595860743578
Theobromine;MM00424;Cn1cnc2c1c(=O)[nH]c(=O)n2C;YAPQBXQYLJRXSA-UHFFFAOYSA-N;180.17;-1.04;5429;CHEMBL1114;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.99;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000010232929922807537
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.89;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001288249551693135
2-(1,3-thiazol-4-yl)-1h-benzimidazole;MM00425;c1ccc2[nH]c(-c3cscn3)nc2c1;WJCNZQLZVWNLKY-UHFFFAOYSA-N;201.25;2.69;5430;CHEMBL625;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.5128613839913648
Thiourea;MM00426;NC(N)=S;UMGDCJDMYOKAJW-UHFFFAOYSA-N;76.12;-0.81;2723790;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00008317637711026709
Thymine;MM00428;Cc1c[nH]c(=O)[nH]c1=O;RWQNBRDOKXIBIV-UHFFFAOYSA-N;126.12;-0.63;1135;CHEMBL993;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000831763771102671
Urea;MM00065;NC(N)=O;XSQUKJJJFZCRTK-UHFFFAOYSA-N;60.06;-0.98;1176;CHEMBL985;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000002754228703338169
Xanthine;MM00432;O=c1[nH]c(=O)c2[nH]cnc2[nH]1;LRFVTYWOQMYALW-UHFFFAOYSA-N;152.11;-1.06;1188;CHEMBL1424;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.85;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000014125375446227555
Zidovudine;MM00077;Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O;HBOMLICNUCNMMY-UHFFFAOYSA-N;267.25;-0.2;35370;CHEMBL129;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001380384264602884
Adenosine;MM00325;Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O;OIRDTQYFTABQOQ-KQYNXXCUSA-N;267.25;-1.98;60961;CHEMBL477;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-13.1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000007943282347242822
Methyl 5-(propylsulfinyl)-1h-benzimidazol-2-ylcarbamate;MM00326;CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1;HXHWSAZORRCQMX-UHFFFAOYSA-N;265.34;3.24;2082;CHEMBL1483;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00018197008586099826
Alprazolam;MM00329;Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2;IYQBGWNRKQNSIE-LQAWEQHXSA-N;314.82;2.62;2118;CHEMBL661;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;158.48931924611142
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;MM00330;CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O;ROBVIMPUHSLWNV-ZDUSSCGKSA-N;232.28;1.35;2145;CHEMBL488;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0001174897554939529
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;MM00331;Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C;RMMXTBMQSGEXHJ-UHFFFAOYSA-N;231.3;1.55;6009;CHEMBL288470;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.71;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.19498445997580455
Bendroflumethiazide;MM00336;NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@@H](Cc1ccccc1)NS2(=O)=O;HDWIHXWEUNVBIY-CQSZACIVSA-N;421.42;1.63;2315;CHEMBL1684;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005754399373371567
Budesonide;MM00339;CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1;VOVIALXJUBGFJZ-VXKMTNQYSA-N;430.54;2.72;5281004;CHEMBL1370;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004365158322401661
1-butanol;MM00340;CCCCO;LRHPLDYGYMQRHN-UHFFFAOYSA-N;74.12;0.78;263;CHEMBL14245;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.32359365692962827
Chlorthalidone;MM00343;NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl;JIVPVXMEBJLZRO-UHFFFAOYSA-N;338.77;0.92;2732;CHEMBL1055;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000012302687708123812
1-[(2-chlorophenyl)-diphenylmethyl]imidazole;MM00468;Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1;VNFPBHJOKIVQEB-UHFFFAOYSA-N;344.85;5.38;2812;CHEMBL104;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;13489.628825916532
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007244359600749898
Cortisone;MM00347;CC12CCC(O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO;LPYXTAPPNYMYOP-UHFFFAOYSA-N;362.47;1.78;222786;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002818382931264455
Cyclothiazide;MM00350;NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O;BOCUKUHCLICSIY-UHFFFAOYSA-N;389.89;1.23;2910;CHEMBL61593;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001
Danazol;MM00353;C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C;POZRVZJJTULAOH-LHZXLZLDSA-N;337.46;4.22;28417;CHEMBL1479;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;301.9951720402016
Cortexone;MM00037;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12;ZESRJSPZRDMNHY-UHFFFAOYSA-N;330.47;3.7;6166;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06165950018614822
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;MM00433;Nc1ccn(C2CCC(CO)O2)c(=O)n1;WREGKURFCTUGRC-UHFFFAOYSA-N;211.22;-0.5;24066;CHEMBL853;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000021379620895022325
Felodipine;MM00363;CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl;RZTAMFZIAATZDJ-UHFFFAOYSA-N;384.26;3.96;3333;CHEMBL1480;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.07244359600749903
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol;MM00366;OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;FBPFZTCFMRRESA-GUCUJZIJSA-N;182.17;-3.59;11850;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000001621810097358933
Griseofulvin;MM00369;COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O;DDUHZTYCFQRHIY-UHFFFAOYSA-N;352.77;2.81;441140;CHEMBL562;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000013803842646028838
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.35;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000004466835921509635
Propan-2-ol;MM00380;CC(C)O;KFZMGEQAYNKOFK-UHFFFAOYSA-N;60.1;0.39;3776;CHEMBL582;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6165950018614822
Itraconazole;MM00381;CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O;VHVPQPYKVGDNFY-UHFFFAOYSA-N;705.65;5.58;3793;CHEMBL64391;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6025595860743578
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;MM00382;Nc1ccn(C2CSC(CO)O2)c(=O)n1;JTEGQNOMFQHVDC-UHFFFAOYSA-N;229.26;-0.59;60825;CHEMBL141;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.27;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000005370317963702533
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00025118864315095795
Metronidazole;MM00391;Cc1ncc([N+](=O)[O-])n1CCO;VAOCPAMSLUNLGC-UHFFFAOYSA-N;171.16;0.09;4173;CHEMBL137;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00018197008586099826
Mifepristone;MM00392;CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C;VKHAHZOOUSRJNA-UHFFFAOYSA-N;429.6;5.41;55245;CHEMBL1276308;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;31.622776601683793
Butyramide;MM00059;CCCC(N)=O;DNSISZSEWVHGLH-UHFFFAOYSA-N;87.12;0.27;10927;CHEMBL1231396;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.006760829753919818
Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;MM00397;COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-];HYIMSNHJOBLJNT-UHFFFAOYSA-N;346.34;2.18;4485;CHEMBL193;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00630957344480193
Nitrendipine;MM00398;CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1;PVHUJELLJLJGLN-UHFFFAOYSA-N;360.37;2.57;4507;CHEMBL475534;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06606934480075961
2-phenylethylhydrazine;MM00404;NNCCc1ccccc1;RMUCZJUITONUFY-UHFFFAOYSA-N;136.2;0.69;3675;CHEMBL1089;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;724.4359600749899
Prednisone;MM00408;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO;XOFYZVNMUHMLCC-ZPOLXVRWSA-N;358.43;1.77;5865;CHEMBL635;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000020417379446695273
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;MM00410;CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1;FYPMFJGVHOHGLL-UHFFFAOYSA-N;516.86;9.91;4912;CHEMBL608;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;5.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;363078.05477010104
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;MM00411;CNNCc1ccc(C(=O)NC(C)C)cc1;CPTBDICYNRMXFX-UHFFFAOYSA-N;221.3;1.05;4915;CHEMBL1321;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.77;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.16982436524617442
Progesterone;MM00198;CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C;RJKFOVLPORLFTN-UHFFFAOYSA-N;314.47;4.72;5994;CHEMBL103;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.83;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;67.60829753919819
1-Propanol;MM00061;CCCO;BDERNNFJNOPAEC-UHFFFAOYSA-N;60.1;0.39;1031;CHEMBL14687;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.14454397707459277
Resveratrol;MM00418;Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1;LUKBXSAWLPMMSZ-UHFFFAOYSA-N;228.25;2.97;445154;CHEMBL1237022;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0013803842646028853
7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;MM00422;CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21;SEQDDYPDSLOBDC-UHFFFAOYSA-N;300.75;2.47;5391;CHEMBL967;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004073802778041126
L-deoxythymidine;MM00427;Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O;IQFYYKKMVGJFEH-XLPZGREQSA-N;242.23;-1.51;5789;CHEMBL374731;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.73;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000018620871366628656
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;MM00576;O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12;PHLBKPHSAVXXEF-UHFFFAOYSA-N;371.87;2.36;5533;CHEMBL621;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.97;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.10715193052376065
Triamcinolone;MM00307;CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F;GFNANZIMVAIWHM-OBYCQNJPSA-N;394.44;0.62;31307;CHEMBL1451;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000011481536214968817
2,5,9-trimethylfuro[3,2-g]chromen-7-one;MM00429;Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1;FMHHVULEAZTJMA-UHFFFAOYSA-N;228.25;3.46;5585;CHEMBL1475;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;114.81536214968828
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide;MM00430;Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1;LNPDTQAFDNKSHK-UHFFFAOYSA-N;314.37;2.96;119607;CHEMBL865;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.73;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.18620871366628675
Zaleplon;MM00434;CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1;HUNXMJYCHXQEGX-UHFFFAOYSA-N;305.34;2.64;5719;CHEMBL1521;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.007413102413009177
1,4-Butanediol;MM00314;OCCCCO;WERYXYBDKMZEQL-UHFFFAOYSA-N;90.12;-0.25;8064;CHEMBL171623;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00009332543007969905
2,3-Dideoxyadenosine;MM00318;Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1;WVXRAFOPTSTNLL-NKWVEPMBSA-N;235.25;0.08;20039;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.26;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005495408738576248
2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;MM00337;NC(CO)C(=O)NNCc1ccc(O)c(O)c1O;BNQDCRGUHNALGH-UHFFFAOYSA-N;257.25;-1.76;2327;CHEMBL1096979;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000004073802778041122
Ethylene glycol;MM00360;OCCO;LYCAIKOWRPUZTN-UHFFFAOYSA-N;62.07;-1.03;174;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.77;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001698243652461746
Netivudine;MM00395;CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O;QLOCVMVCRJOTTM-SDNRWEOFSA-N;282.25;-2.48;55281;CHEMBL1097615;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000020417379446695316
Nitric Acid;MM00675;O=[N+]([O-])O;GRYLNZFGIOXLOG-UHFFFAOYSA-N;63.01;-0.35;944;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.47;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;29.512092266663856
2-amino-5-phenyl-1,3-oxazol-4-one;MM00402;NC1=NC(=O)C(c2ccccc2)O1;NRNCYVBFPDDJNE-UHFFFAOYSA-N;176.18;0.6;4723;CHEMBL1177;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.45;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000035481338923357534
Phenol Red;MM00405;O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21;BELBBZDIHDAJOR-UHFFFAOYSA-N;354.38;3.11;4766;CHEMBL258921;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00004168693834703355
Beclomethasone;MM00335;C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;NBMKJKDGKREAPL-DVTGEIKXSA-N;408.92;2.17;20469;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000003801893963205613
CP-141938;MM00471;COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1;GZLOIBNBDUHEFY-UHFFFAOYSA-N;403.55;2.67;10363809;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.012302687708123818
1,2-bis(oxiran-2-yl)ethane-1,2-diol;MM00356;OC(C1CO1)C(O)C1CO1;AAFJXZWCNVJTMK-UHFFFAOYSA-N;146.14;-1.49;31789;CHEMBL3137322;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;MM00372;COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O;IHFBPDAQLQOCBX-UHFFFAOYSA-N;300.27;2.59;5281628;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000033113112148259076
2-iodoacetamide;MM00376;NC(=O)CI;PGLTVOMIXTUURA-UHFFFAOYSA-N;184.96;-0.09;3727;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.26;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005495408738576248
Isobutyramide;MM00378;CC(C)C(N)=O;WFKAJVHLWXSISD-UHFFFAOYSA-N;87.12;0.13;68424;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008511380382023767
Methylurea;MM00389;CNC(N)=O;XGEGHDBEHXKFPX-UHFFFAOYSA-N;74.08;-0.72;11719;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002884031503126606
Propanamide;MM00413;CCC(N)=O;QLNJFJADRCOGBJ-UHFFFAOYSA-N;73.1;-0.12;6578;CHEMBL1235716;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.003090295432513592
1,2,3,4,5-pentachloro-6-nitrobenzene;MM00416;O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl;LKPLKUMXSAEKID-UHFFFAOYSA-N;295.34;4.86;6720;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.043651583224016584
1,3-Propanediol;MM00313;OCCCO;YPFDHNVEDLHUCE-UHFFFAOYSA-N;76.1;-0.64;10442;CHEMBL379652;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00003715352290971728
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000047863009232263804
Ammonia;MM00445;N;QGZKDVFQNNGYKY-UHFFFAOYSA-N;17.03;0.16;222;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0003090295432513592
Pentanamide;MM00403;CCCCC(N)=O;IPWFJLQDVFKJDU-UHFFFAOYSA-N;101.15;0.66;12298;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.97;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.010715193052376065
Hydrofluoric Acid;MM00655;F;KRHYYFGTRYWZRS-UHFFFAOYSA-N;20.01;0.15;14917;CHEMBL1232767;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.6595869074375607
11-Dehydrocorticosterone;MM00315;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO;FUFLCEKSBBHCMO-KJQYFISQSA-N;344.45;2.87;5311364;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0002951209226666387
Aldosterone;MM00327;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12;PQSUYGKTWSAVDQ-ZVIOFETBSA-N;360.45;1.85;5839;CHEMBL273453;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000019952623149688787
D-Fructose;MM00351;OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O;LKDRXBCSQODPBY-VRPWFDPXSA-N;180.16;-3.22;2723872;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000034673685045253096
Silibinin;MM00420;COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O;SEBFKMXJBCUCAI-HKTJVKLFSA-N;482.44;2.36;31553;CHEMBL431701;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.12;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000007585775750291852
DMP-450;MM00358;Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1;KYRSNWPSSXSNEP-ZRTHHSRSSA-N;536.68;4.23;154044;CHEMBL223824;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.001445439770745928
1,6-Hexanediol;MM00009;C[C@@H](O)CC[C@@H](C)O;OHMBHFSEKCCCBW-PHDIDXHHSA-N;118.18;0.53;43078;CHEMBL458616;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.013182567385564075
Loratadine;MM00385;CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1;JCCNYMKQOSZNPW-UHFFFAOYSA-N;382.89;4.89;3957;CHEMBL998;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.51188643150958
4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one;MM00377;Cc1c(I)c(=O)n(-c2ccccc2)n1C;ZZOBLCHCPLOXCE-UHFFFAOYSA-N;314.13;2.09;8522;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.248074602497725
Ralimetinib Dimesylate;MM00417;CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O.CS(=O)(=O)O;NARMJPIBAXVUIE-UHFFFAOYSA-N;612.75;4.56;11570805;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.0902954325135905
11beta-Hydroxyprogesterone;MM00317;CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C;BFZHCUBIASXHPK-ATWVFEABSA-N;330.47;3.69;101788;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.8709635899560807
2,4-Dibromoestradiol;MM00319;CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O;UTXNYGUZJLLOSP-UHFFFAOYSA-N;430.18;5.13;266051;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4.265795188015927
Hydrochloric Acid;MM00654;Cl;VEXZGXHMUGYJMC-UHFFFAOYSA-N;36.46;0.42;313;;LEC;CPMM;25;0;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;8.709635899560805
N-(4-Chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide;MM01219;COc1cc(NC(=O)c2cc(C3CC3)on2)c(OC)cc1Cl;FMWABCRYNLCXOJ-UHFFFAOYSA-N;322.75;3.47;6619100;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.14;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0007244359600749898
2-(4,6-Dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)sulfanyl-5-methylpyrazol-3-amine;MM01193;Cc1cc(C)nc(-n2nc(C)c(Sc3ccc(F)cc3)c2N)n1;UHKSHIBWGZYKCL-UHFFFAOYSA-N;329.4;3.46;2321431;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.99;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0010232929922807535
1-(4-Methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamineoxalic Acid;MM01256;COc1ccc(CNCc2cccc3ccccc23)cc1.O=C(O)C(=O)O;GIFYKGIODMXYNT-UHFFFAOYSA-N;277.37;4.14;17367817;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.95;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001122018454301963
(E)-2-(1H-Benzimidazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile;MM01231;N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1;LISLUXJODLGWGJ-UHFFFAOYSA-N;280.24;3.13;5904441;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.84;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0001445439770745928
[2-(Furan-2-ylmethylamino)-2-oxoethyl] Adamantane-1-carboxylate;MM01265;O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1;MOSOSUPDUHNNDQ-UHFFFAOYSA-N;317.39;2.66;2998659;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.71;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00019498445997580456
Cyclohexyl Cyano[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate;MM01189;CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1;KKTOITAISCXMHG-UHFFFAOYSA-N;407.52;3.25;663281;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.67;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0021379620895022326
N-(3,4-Dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;MM01237;Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C;SNFROMRRGGKYTF-UHFFFAOYSA-N;330.41;2.99;4547230;CHEMBL1509101;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.21;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0006165950018614823
2-phenyl-1,2-benzoselenazol-3-one;MM495743;O=c1c2ccccc2[se]n1-c1ccccc1;DYEFUKCXAQOFHX-UHFFFAOYSA-N;274.18;2.05;3194;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.35;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00044668359215096305
Emetine Hydrochloride;MM01186;CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl;HUEYSSLYFJVUIS-UHFFFAOYSA-N;517.11;5.37;6603320;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.99;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0010232929922807535
3,5-dimethyl-1,3,5-thiadiazinane-2-thione;MM01214;CN1CSC(=S)N(C)C1;QAYICIQNSGETAS-UHFFFAOYSA-N;162.28;0.8;10788;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.74;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000018197008586099827
3-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1-propanol;MM01267;Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1;WEAXENWHNHWGBP-UHFFFAOYSA-N;357.48;3.17;665518;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.95;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001122018454301963
Azathioprine;MM17112;Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12;LMEKQMALGUDUQG-UHFFFAOYSA-N;277.27;1.15;2265;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-5.52;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0000030199517204020193
2-[(2-Bromophenyl)methoxy]benzoic Acid;MM01249;O=C(O)c1ccccc1OCc1ccccc1Br;IYPKPTAZUPMKGH-UHFFFAOYSA-N;307.14;3.73;2160985;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.66;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00002187761623949552
4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol;MM495744;Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1;CDRPUGZCRXZLFL-OWOJBTEDSA-N;244.25;2.68;667639;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-5.92;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0000012022644346174132
7,13-Bis[(4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane;MM01230;O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1;UKMHVECLTZDSBD-UHFFFAOYSA-N;488.54;2.87;4536383;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.97;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001071519305237606
Carbazol-9-yl-(4-methylphenyl)methanone;MM01218;Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1;AWZNVFKAFFHLEY-UHFFFAOYSA-N;285.35;4.79;576989;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.45;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0003548133892335753
5H-Quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide;MM01188;O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21;CYSOFAOLQAYKGU-UHFFFAOYSA-N;282.32;3.02;659101;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.12;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00007585775750291836
4-(5,6-Diphenyl-1,2,4-triazin-3-yl)morpholine;MM01215;c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1;XAYFWWVZSYKDIS-UHFFFAOYSA-N;318.38;3.04;2842253;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.83;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0014791083881682072
N-(4-Ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide;MM01229;CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;PMEQBGAGFZDWQX-UHFFFAOYSA-N;446.62;5.43;2936384;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.17;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0006760829753919819
2,5-Dimethoxy-N-quinolin-3-ylbenzenesulfonamide;MM01208;COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1;JZSPHTPWUXNQGB-UHFFFAOYSA-N;344.39;3.05;2931238;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.15;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000707945784384138
4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide;MM01239;COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1;QBNZBMVRFYREHK-UHFFFAOYSA-N;407.5;3.7;2950007;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.56;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0002754228703338166
1-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;MM01232;NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1;YWCKNSAYJDPHQO-UHFFFAOYSA-N;366.28;3.27;990823;CHEMBL1375425;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.55;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0002818382931264455
1-(2,4-Dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazine;MM01236;Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1;WPBRWZIGDANJAJ-UHFFFAOYSA-N;337.49;2.16;701237;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.58;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00026302679918953814
4-(1-Methyl-2-oxoquinolin-4-yl)oxy-N-(4-methylpyridin-2-yl)butanamide;MM01199;Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1;KRZBWKRPRKNWHY-UHFFFAOYSA-N;351.41;3.04;3237904;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.29;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0005128613839913648
N-[3-Oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide;MM01201;O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1;PAUICUBCWHEEDI-UHFFFAOYSA-N;432.53;1.1;3242997;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.84;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0001445439770745928
2-Chloro-N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]benzamide;MM01224;COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1;YZMLAJBOSVHFEW-UHFFFAOYSA-N;394.88;5.62;2769229;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.31;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0004897788193684461
N-[Furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]-2-methylpropanamide;MM01212;CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O;PBZYAPZLINAHET-UHFFFAOYSA-N;310.35;3.4;2876959;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.54;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00028840315031266055
(3-Isopropoxyphenyl)(1-((5-methyl-1-propyl-1H-pyrazol-4-yl)methyl)piperidin-3-yl)methanone;MM01240;CCCn1ncc(CN2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)c1C;TXMPMEQLXDHGQS-UHFFFAOYSA-N;383.54;4.48;16190867;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.88;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0013182567385564075
N-Naphthalen-1-yl-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine;MM01225;c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1;FNNACNWDEVQPDH-UHFFFAOYSA-N;304.38;4.5;1090779;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.68;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00020892961308540387
1-[2-(2,5-Dimethylphenoxy)ethyl]-3-indolecarboxylic Acid;MM01246;Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1;LILIWWFBJKBUCO-UHFFFAOYSA-N;309.37;4.04;7345532;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.59;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0002570395782768865
2-(Dichloromethyl)-4-(4-methylphenyl)-6-methylsulfanyl-1,3,5-triazine;MM01223;CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1;VRYFPFHGCPTRHR-UHFFFAOYSA-N;300.21;4.05;3380841;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.81;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0001548816618912481
2-(5-Phenyl-2H-[1,2,4]triazol-3-yl)-3a,4,7,7a-tetrahydro-isoindole-1,3-dione;MM01217;O=C1C2CC=CCC2C(=O)N1c1n[nH]c(-c2ccccc2)n1;MIQGMTKINBACMG-UHFFFAOYSA-N;294.31;1.93;2946732;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.2;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00006309573444801929
5-(3,4-Diethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole;MM01206;CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC;MMKXHTDCKLZHIM-UHFFFAOYSA-N;311.34;3.6;976135;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.99;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0010232929922807535
2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;MM495745;O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CCC2;HKDAECHYHSQLRG-UHFFFAOYSA-N;292.79;3.2;135412054;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.2;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000630957344480193
Myricetin;MM17247;O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12;IKMDFBPHZNJCSN-UHFFFAOYSA-N;318.24;1.69;5281672;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-5.77;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000001698243652461746
N-(3,4-Dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide;MM01251;Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C;UKQWTRJZFLXIQL-UHFFFAOYSA-N;358.35;2.67;6875690;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.43;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00003715352290971728
3-Chloro-1-(3,4-dichlorophenyl)-4-(dimethylamino)pyrrole-2,5-dione;MM01242;CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O;UJVSRUOVYSHYAG-UHFFFAOYSA-N;319.58;2.88;779754;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.42;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00038018939632056124
1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine;MM01259;Cc1ccccc1N1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1;ODKPRIUYEYROGE-UHFFFAOYSA-N;418.93;4.16;1542103;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.96;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0010964781961431851
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide;MM01234;O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1;XWFRNTHGPRGCNS-UHFFFAOYSA-N;374.24;3.06;1183113;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.1;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0007943282347242813
2-Amino-1-(4-methylphenyl)-6-oxo-4-phenylpyridine-3,5-dicarbonitrile;MM01222;Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)c(C#N)c2=O)cc1;DWDWEGGEKMILES-UHFFFAOYSA-N;326.36;3.14;824820;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.17;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00006760829753919819
3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;MM01263;COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1;DZAUSKKPHXFGNN-UHFFFAOYSA-N;412.47;3.34;17757146;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.23;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0005888436553555889
12-(3,4-Dimethoxy-phenyl)-10-(2-morpholin-4-yl-ethyl)-10,12-dihydro-7-oxa-8,10-diaza-benzo[a]anthra Cen-11-ylideneamine;MM01220;COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC;HTAQOIIMDZRODK-UHFFFAOYSA-N;498.58;4.15;3719993;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.84;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001445439770745928
7-Bromo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline;MM01257;Brc1ccc2c(c1)CN1CCCC1=N2;IXRIYMMZXPUXNJ-UHFFFAOYSA-N;251.13;3.09;928277;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.1;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0007943282347242813
4-(1-Methyltetrazol-5-yl)sulfanyl-5-phenylthieno[2,3-d]pyrimidine;MM01194;Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12;HIPMWEIBNDUPSH-UHFFFAOYSA-N;326.41;3.03;2432214;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.01;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000977237220955811
Benzbromarone;MM16894;CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1;WHQCHUCQKNIQEC-UHFFFAOYSA-N;424.09;5.46;2333;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.15;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00007079457843841373
7-[(E)-But-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione;MM01211;C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C;MGHRGGHCCMMDND-UHFFFAOYSA-N;370.48;2.72;5310346;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.87;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0013489628825916532
2-N,2-N-Dimethyl-6-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine;MM01264;CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1;KEGAOGGMAQQKFO-UHFFFAOYSA-N;379.45;1.94;1517919;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.57;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00026915348039269167
N,N-Dicyclohexyl-5-propyl-1,2-oxazole-3-carboxamide;MM01210;CCCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1;XTUSMJNHGPASSE-UHFFFAOYSA-N;318.46;4.73;5309153;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-8;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00000001
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;MM495746;COc1ccc(CSc2nc(C)cc(=O)[nH]2)cc1;XMFWHLZTTUUQHL-UHFFFAOYSA-N;262.33;2.38;135438809;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.78;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00016595869074375615
4-(6-Bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline;MM01228;Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2;YOLTZIVRJAPVPH-UHFFFAOYSA-N;370.25;5;3136844;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.43;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00003715352290971728
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one;MM01258;CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1;IOWHNNUEAIMNRP-UHFFFAOYSA-N;399.47;1.89;20969430;CHEMBL1603014;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.71;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00019498445997580456
[5-Amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] Benzoate;MM01184;COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1;FQICFDBMQBCJDT-UHFFFAOYSA-N;373.39;1.93;655490;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.34;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0004570881896148752
4-Benzenesulfonamido-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide;MM01209;CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1;YMGXUJCEBOCIIT-UHFFFAOYSA-N;388.47;3.15;2210290;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.79;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00016218100973589298
7-Hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one;MM01198;O=C1NCCCc2c1oc1ccc(O)cc21;AACFPJSJOWQNBN-UHFFFAOYSA-N;217.22;1.81;755673;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.89;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000012882495516931348
1-(3,4-Dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone;MM01192;C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC;HDLQKEKTQTTWGA-UHFFFAOYSA-N;397.46;3.53;665093;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.06;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00008709635899560814
2'-(1,3-benzoxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one;MM01191;O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2;FDNVTCDQGOVLPM-UHFFFAOYSA-N;336.4;3.52;664331;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.36;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0004365158322401661
4-Methoxy-2-(4-propoxyphenyl)quinazoline;MM01221;CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1;YWKHKRITRQRVIW-UHFFFAOYSA-N;294.35;4.09;1612038;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.59;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000025703957827688645
1-Pyrrolidin-1-yl-2-quinolin-8-ylsulfanylethanone;MM01207;O=C(CSc1cccc2cccnc12)N1CCCC1;RQGNWRSISVFFMW-UHFFFAOYSA-N;272.37;2.95;975656;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0001
Ethyl 2-[[2-[2-[(2,3-Dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]-1,2-dihydro-1-oxo-5-isoquinolinyl]oxy]propanoate;MM01260;CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12;KWMBIIQCLUIHDI-UHFFFAOYSA-N;452.46;2.74;4076092;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.36;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0004365158322401661
2-[(6-Bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzonitrile;MM01203;N#Cc1ccccc1CSc1nc2ncc(Br)cc2[nH]1;DEYMHFHACXKPOV-UHFFFAOYSA-N;345.23;3.88;3245059;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.84;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0001445439770745928
4-Chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide;MM01227;Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1;ZQJTYJZLKBRKPC-UHFFFAOYSA-N;491.01;6.68;2228302;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.6;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00025118864315095795
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide;MM01200;CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1;ZPVUAOURUGLWNO-UHFFFAOYSA-N;366.46;3.87;3240990;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.7;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001995262314968879
2-(2-Methoxyphenyl)-N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide;MM01197;COc1cccc(-c2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)c1;FCERKWLJIGNRPV-UHFFFAOYSA-N;415.45;4.6;3236979;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.06;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0008709635899560805
N-[1-(Cyclohexylcarbamoyl)cyclohexyl]-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide;MM01243;O=C(c1ccccn1)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1;FIFDVZFCMSONTO-UHFFFAOYSA-N;425.6;4.94;5236771;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.8;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.001584893192461114
Methyl 2-[(4-fluorobenzoyl)amino]benzoate;MM01244;COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1;KIAPWMKFHIKQOZ-UHFFFAOYSA-N;273.26;2.86;310557;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.2;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000630957344480193
MM495747;MM495747;Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C;IEWYEWDDQWYJLU-UHFFFAOYSA-N;327.38;3.45;654376;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.04;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0009120108393559096
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine;MM495748;COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1;HMGDKYUJSFVHIY-UHFFFAOYSA-N;454.53;1.16;650361;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.25;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0005623413251903491
2-Bromo-N-[3-(butanoylamino)phenyl]benzamide;MM01226;CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1;DFOVLSMXPWPCFH-UHFFFAOYSA-N;361.24;4.44;1048267;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.72;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00019054607179632462
4-(4-Benzylpiperidin-1-yl)thieno[2,3-d]pyrimidine;MM01248;c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1;AJQCKNBBHOVJGO-UHFFFAOYSA-N;309.44;4.15;2100018;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.99;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0010232929922807535
N-[2-[Benzyl(propan-2-yl)amino]ethyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]benzamide;MM01245;Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1;JEJWQCTZDAJWOX-UHFFFAOYSA-N;479.65;4.11;3342390;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.83;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0014791083881682072
N-[(3-Ketobenzothiophen-2-ylidene)amino]-N-(2-methoxyphenyl)acetamide;MM01252;COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O;QYEYTJAHIFEBPH-UHFFFAOYSA-N;326.38;3.35;5401876;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.08;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0008317637711026709
2-[3-Chloro(2-chloroacetyl)-4-methoxyanilino]-N-phenethyl-2-(2-thienyl)acetamide;MM01266;COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl;UNVKYJSNMVDZJE-UHFFFAOYSA-N;477.41;5.08;3689413;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.25;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0005623413251903491
9-(Pyridin-3-yl)-3,4a,5,6,7,8,8a,9-octahydro-2H-5,8-methanothiochromeno[2,3-d][1,3]thiazol-2-one;MM01238;O=c1[nH]c2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2;RRGJAKVGOZYHOQ-UHFFFAOYSA-N;316.45;3.48;4870494;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.08;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0008317637711026709
1-[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione;MM01195;Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1;JRESCQKIRPOOEM-UHFFFAOYSA-N;324.38;2.48;2113511;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.6;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00025118864315095795
2-[(2-Phenylethyl)thio]nicotinic Acid;MM01205;O=C(O)c1cccnc1SCCc1ccccc1;UZERZZRWECLIKE-UHFFFAOYSA-N;259.33;3.11;888706;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.77;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00001698243652461746
4-(1H-Benzimidazol-2-ylmethylsulfanyl)-2-methyl-[1]benzofuro[3,2-d]pyrimidine;MM01190;Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1;FSHFRKKIBVABAJ-UHFFFAOYSA-N;346.42;4.85;664279;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.14;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0007244359600749898
2-{4-[(4-Chlorobenzyl)oxy]phenyl}-5-(dimethylamino)-1,3-oxazole-4-carbonitrile;MM01268;CN(C)c1oc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc1C#N;CMVJGSUPZYIDHO-UHFFFAOYSA-N;353.81;4.51;663459;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.68;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00020892961308540387
4-Chloro-N-(2-morpholin-4-ylcyclohexyl)benzenesulfonamide;MM01241;O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1;AYQCZQKMGKDZPS-UHFFFAOYSA-N;358.89;2.26;2911646;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-3.09;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0008128305161640995
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one;MM01235;CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)c(OC)c2)C1;DNWDRRNPHSEMMW-UHFFFAOYSA-N;390.51;2.76;1512045;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-4.12;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.00007585775750291836
MM495749;MM495749;O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23;AFSDNFLWKVMVRB-UHFFFAOYSA-N;302.19;1.31;5281855;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-5.51;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.000003090295432513592
5-Methoxy-3,6-diphenyl-1,2,4-triazine;MM01247;COc1nc(-c2ccccc2)nnc1-c1ccccc1;YPJMIXQBDVYQRG-UHFFFAOYSA-N;263.3;3.21;6404603;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.91;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0012302687708123812
1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide;MM01250;CCCN(CCC)CCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1;DJAFUYUUNCOPGL-UHFFFAOYSA-N;461.05;4.75;3240581;;GIT-0;EPAM;25;;ph=7.4,<ahref=https://pubchem.ncbi.nlm.nih.gov/bioassay/624339target=_blank>624339</a>;;-2.73;AID 624339 - Parallel artificial membrane permeability assay at pH 7.4 - PubChem;PAMPA;0.0018620871366628676
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.65;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.22387211385683395
Loratadine;MM00385;CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1;JCCNYMKQOSZNPW-UHFFFAOYSA-N;382.89;4.89;3957;CHEMBL998;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.51188643150958
4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one;MM00377;Cc1c(I)c(=O)n(-c2ccccc2)n1C;ZZOBLCHCPLOXCE-UHFFFAOYSA-N;314.13;2.09;8522;;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.248074602497725
Ralimetinib Dimesylate;MM00417;CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O.CS(=O)(=O)O;NARMJPIBAXVUIE-UHFFFAOYSA-N;612.75;4.56;11570805;;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.0902954325135905
11beta-Hydroxyprogesterone;MM00317;CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C;BFZHCUBIASXHPK-ATWVFEABSA-N;330.47;3.69;101788;;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.8709635899560807
2,4-Dibromoestradiol;MM00319;CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O;UTXNYGUZJLLOSP-UHFFFAOYSA-N;430.18;5.13;266051;;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4.265795188015927
Hydrochloric Acid;MM00654;Cl;VEXZGXHMUGYJMC-UHFFFAOYSA-N;36.46;0.42;313;;LEC;CPMM;25;;ph=7.4,<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;8.709635899560805
D-Fructose;MM00351;OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O;LKDRXBCSQODPBY-VRPWFDPXSA-N;180.16;-3.22;2723872;;EggPC;ELIP;25;;ph=7.5,LUV;;-9.4;Brunner J, Graham DE, Hauser H, Semenza G.: Ion and sugar permeabilities of lecithin bilayers: comparison of curved and planar bilayers. J Membr Biol, Volume 57 (2), 1980;BLM;0.00000000039810717055349694
D-Glucose;MM00352;OCC1OC(O)C(O)C(O)C1O;WQZGKKKJIJFFOK-GASJEMHNSA-N;180.16;-3.22;5793;CHEMBL1222250;EggPC;ELIP;25;;ph=7.5,LUV;;-10.52;Brunner J, Graham DE, Hauser H, Semenza G.: Ion and sugar permeabilities of lecithin bilayers: comparison of curved and planar bilayers. J Membr Biol, Volume 57 (2), 1980;BLM;0.00000000003019951720402019
Sucrose;MM00421;OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O;CZMRCDWAGMRECN-UGDNZRGBSA-N;342.3;-5.4;5988;CHEMBL253582;EggPC;ELIP;25;;ph=7.5,LUV;;-13.1;Brunner J, Graham DE, Hauser H, Semenza G.: Ion and sugar permeabilities of lecithin bilayers: comparison of curved and planar bilayers. J Membr Biol, Volume 57 (2), 1980;BLM;0.00000000000007943282347242822
Methylamine;MM00515;CN;BAVYZALUXZFZLV-UHFFFAOYSA-N;31.06;-0.43;6329;CHEMBL43280;EggPC;ELIP;25;;ph=7.1,MLV;;-6;Bar-On Z, Degani H.: Permeability of alkylamines across phosphatidylcholine vesicles as studied by 1H-NMR. Biochim Biophys Acta, Volume 813 (2), 1985;BLM;0.000001
Amylamine;MM00537;CCCCCN;DPBLXKKOBLCELK-UHFFFAOYSA-N;87.17;1.14;8060;;EggPC;ELIP;25;;ph=7.1,MLV;;-3.4;Bar-On Z, Degani H.: Permeability of alkylamines across phosphatidylcholine vesicles as studied by 1H-NMR. Biochim Biophys Acta, Volume 813 (2), 1985;BLM;0.00039810717055349735
1-Propylamine;MM00436;CCCN;WGYKZJWCGVVSQN-UHFFFAOYSA-N;59.11;0.36;7852;;EggPC;ELIP;25;;ph=7.1,MLV;;-5.37;Bar-On Z, Degani H.: Permeability of alkylamines across phosphatidylcholine vesicles as studied by 1H-NMR. Biochim Biophys Acta, Volume 813 (2), 1985;BLM;0.000004265795188015926
Tol-Gly-Gly;MM00699;Cc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1;GFMIXHRADKOCKD-UHFFFAOYSA-N;250.25;-0.07;1612474;;CACO;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000021379620895022323
Benzoic Acid;MM00630;O=C(O)c1ccccc1;WPYMKLBDIGXBTP-UHFFFAOYSA-N;122.12;1.38;243;CHEMBL541;CACO;CPMM;25;;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.59;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0002570395782768865
Ethylene glycol;MM00360;OCCO;LYCAIKOWRPUZTN-UHFFFAOYSA-N;62.07;-1.03;174;;CACO;CPMM;25;;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000019952623149688786
Cefadroxil;MM00718;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1;BOEGTKLJZSQCCD-UHFFFAOYSA-N;363.4;0.15;47965;CHEMBL1644;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.89;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000012882495516931322
2,4-Dihydroxybenzoic Acid;MM00595;O=C(O)c1ccc(O)cc1O;UIAFKZKHHVMJGS-UHFFFAOYSA-N;154.12;0.8;1491;CHEMBL328910;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.58;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000026302679918953814
2-Deoxyadenosine;MM00320;Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1;OLXZPDWKRNYJJZ-RRKCRQDMSA-N;251.25;-0.95;13730;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000016595869074375631
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.006025595860743574
Acetamide;MM00321;CC(N)=O;DLFVBJFMPXGRIB-UHFFFAOYSA-N;59.07;-0.51;178;CHEMBL16081;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007943282347242813
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004786300923226385
Acetic Acid;MM00613;CC(=O)O;QTBSBXVTEAMEQO-UHFFFAOYSA-N;60.05;0.09;176;CHEMBL539;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.009120108393559097
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.3803842646028848
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000001202264434617413
Adenine;MM00324;Nc1ncnc2nc[nH]c12;GFFGJBXGBJISGV-UHFFFAOYSA-N;135.13;-0.06;190;CHEMBL226345;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000020417379446695274
L-Alanine;MM00743;C[C@H](N)C(=O)O;QNAYBMKLOCPYGJ-REOHCLBHSA-N;89.09;-0.58;5950;CHEMBL279597;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000851138038202376
Alfuzosin;MM00328;COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC;WNMJYKCGWZFFKR-UHFFFAOYSA-N;389.46;1.35;2092;CHEMBL709;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005128613839913648
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;151.35612484362088
Adamantan-1-amine;MM00441;N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2;DKNWSYNQZKUICI-CHIWXEEVSA-N;151.25;1.91;2130;CHEMBL660;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;35.48133892335755
Amiloride;MM00267;N=C(N)NC(=O)c1nc(Cl)c(N)nc1N;XSDQTOBWRPYKKA-UHFFFAOYSA-N;229.63;-1.08;16231;CHEMBL945;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000005128613839913658
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol;MM00446;CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O;OVCDSSHSILBFBN-UHFFFAOYSA-N;355.87;5.18;2165;CHEMBL682;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.1
8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine;MM00447;Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2;QWGDMFLQWFTERH-UHFFFAOYSA-N;313.79;3.43;2170;CHEMBL1113;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.15;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.7079457843841379
Amoxicillin;MM00716;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O;LSQZJLSUYDQPKJ-NJBDSQKTSA-N;365.41;0.02;33613;CHEMBL1082;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000008709635899560796
Ampicillin;MM00627;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O;AVKUERGKIZMTKX-NJBDSQKTSA-N;349.41;0.32;6249;CHEMBL174;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005128613839913648
2-Aminobenzoic Acid;MM00596;Nc1ccccc1C(=O)O;RWZYAGGXGHYGMB-UHFFFAOYSA-N;137.14;0.97;227;CHEMBL14173;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.023988329190194897
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.7543993733715695
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0016218100973589297
Benzoic Acid;MM00630;O=C(O)c1ccccc1;WPYMKLBDIGXBTP-UHFFFAOYSA-N;122.12;1.38;243;CHEMBL541;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.37153522909717257
Bromocriptine;MM00338;CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12;OZVBMTJYIDMWIL-AYFBDAFISA-N;654.61;3.19;31101;CHEMBL493;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005128613839913648
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;MM00453;CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1;ZDIGNSYAACHWNL-HNNXBMFYSA-N;319.25;3.93;6834;CHEMBL811;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;54.954087385762456
Butyric Acid;MM00634;CCCC(=O)O;FERIUCNNQQJTOY-UHFFFAOYSA-N;88.11;0.87;264;CHEMBL14227;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06760829753919818
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.630780547701014
Cefaclor;MM00717;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1;QYIYFLOTGYLRGG-UHFFFAOYSA-N;367.81;0.62;51039;CHEMBL680;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.85;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000014125375446227554
Ceftibuten;MM00637;Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1;UNJFKXSSGBWRBZ-UHFFFAOYSA-N;410.43;-0.05;5282242;CHEMBL1605;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000006309573444801943
Cephalexin;MM00721;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1;ZAIPMKNFIOOWCQ-UHFFFAOYSA-N;347.4;0.44;27447;CHEMBL1727;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000008317637711026709
Cephradine;MM00723;CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1;RDLPVSKMFDYCOR-UHFFFAOYSA-N;349.41;0.35;38103;CHEMBL1604;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.95;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001122018454301963
Chlorambucil;MM00640;O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1;JCKYGMPEJWAADB-UHFFFAOYSA-N;304.22;3.38;2708;CHEMBL515;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.40738027780411273
Chloramphenicol;MM00342;O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl;WIIZWVCIJKGZOK-UHFFFAOYSA-N;323.13;0.91;5959;CHEMBL130;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000008709635899560814
Chloroacetic Acid;MM00032;O=C(O)CCl;FOCAUTSVDIKZOP-UHFFFAOYSA-N;94.5;0.31;300;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00239883291901949
N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine;MM00459;CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12;WHTVZRBIWZFKQO-UHFFFAOYSA-N;319.88;4.81;2719;CHEMBL76;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;60.25595860743578
Chlorpheniramine;MM00460;CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1;SOYKEARSMXGVTM-UHFFFAOYSA-N;274.8;3.82;2725;CHEMBL505;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;30.902954325135905
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00021877616239495518
Ciprofloxacin;MM00726;O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O;MYSWGUAQZAJSOK-UHFFFAOYSA-N;331.35;1.58;2764;CHEMBL8;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000025118864315095822
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;MM00465;CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21;WSEQXVZVJXJVFP-UHFFFAOYSA-N;324.4;3.81;2771;CHEMBL549;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.19;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06456542290346556
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine;MM00466;CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1;YNNUSGIPVFPVBX-UHFFFAOYSA-N;343.9;5.1;26987;CHEMBL1626;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.83;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6760.829753919819
Clonidine;MM00344;Clc1cccc(Cl)c1NC1=NCCN1;GJSURZIOUXUGAL-UHFFFAOYSA-N;230.1;2.17;2803;CHEMBL134;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008128305161640995
2-amino-3-methyl-4H-imidazol-5-one;MM00348;CN1CC(=O)N=C1N;DDRJAANPRJIHGJ-UHFFFAOYSA-N;113.12;-1.23;588;CHEMBL65567;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000021379620895022324
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;426.57951880159254
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000020892961308540407
D-Glucose;MM00352;OCC1OC(O)C(O)C(O)C1O;WQZGKKKJIJFFOK-GASJEMHNSA-N;180.16;-3.22;5793;CHEMBL1222250;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000007244359600749892
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.45;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.35481338923357547
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.87;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.13489628825916536
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000028840315031266057
Diltiazem;MM00477;COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1;HSUGRBWQSSZJOP-UHFFFAOYSA-N;414.53;3.37;39186;CHEMBL23;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.08511380382023763
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.98;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;954.992586021436
Dipyridamole;MM00479;OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1;IZEKFCXSFNUWAM-UHFFFAOYSA-N;504.64;-0.02;3108;CHEMBL932;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000011748975549395302
Domperidone;MM00481;O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1;FGXWKSZFVQUSTL-UHFFFAOYSA-N;425.92;3.35;3151;CHEMBL219916;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005888436553555889
L-dopamine;MM00483;NCCc1ccc(O)c(O)c1;VYFYYTLLBUKUHU-UHFFFAOYSA-N;153.18;0.6;681;CHEMBL59;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00020892961308540387
Enalaprilat;MM00732;CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;LZFZMUMEGBBDTC-UHFFFAOYSA-N;348.4;1.13;5462501;CHEMBL577;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008709635899560805
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;MM00486;CN[C@@H](C)[C@H](O)c1ccccc1;KWGRBVOPPLSCSI-WPRPVWTQSA-N;165.24;1.33;9294;CHEMBL211456;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.9120108393559098
Meso-erythritol;MM00068;OC[C@H](O)[C@H](O)CO;UNXHWFMMPAWVPI-ZXZARUISSA-N;122.12;-2.31;222285;CHEMBL349605;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000008317637711026709
Erythromycin;MM00489;CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O;ULGZDMOVFRHVEP-UHFFFAOYSA-N;733.94;1.79;12560;CHEMBL532;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.77;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001698243652461746
Estradiol;MM00197;CC12CCC3c4ccc(O)cc4CCC3C1CCC2O;VOXZDWNPVJITMN-UHFFFAOYSA-N;272.39;3.61;5757;CHEMBL135;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.7543993733715695
3-ethyl-3-methylpyrrolidine-2,5-dione;MM00359;CCC1(C)CC(=O)NC1=O;HAPOVYFOVVWLRS-UHFFFAOYSA-N;141.17;0.45;3291;CHEMBL696;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007413102413009177
Ethanamine;MM00491;CCN;QUSNBJAOOMFDIB-UHFFFAOYSA-N;45.09;-0.04;6341;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.09120108393559097
Etoposide;MM00361;COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O;VJJPUSNTGOMMGY-UHFFFAOYSA-N;588.56;1.34;36462;CHEMBL44657;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000001621810097358933
Famciclovir;MM00362;CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O;GGXKWVWZWMLJEH-UHFFFAOYSA-N;321.34;0.54;3324;CHEMBL880;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.98;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000010471285480508985
Famotidine;MM00079;NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1;XUFQPHANEAPEMJ-UHFFFAOYSA-N;337.46;-0.77;5702160;CHEMBL902;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000027542287033381634
Fentanyl;MM00493;CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1;PJMPHNIQZUBGLI-UHFFFAOYSA-N;336.48;4.14;3345;CHEMBL596;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.98;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;9549.92586021436
Fexofenadine;MM00735;CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;RWTNPBWLLIMQHL-UHFFFAOYSA-N;501.67;5.51;3348;CHEMBL914;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.87;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;7.413102413009175
2-phenylchromen-4-one;MM00364;O=c1cc(-c2ccccc2)oc2ccccc12;VHBFFQKBGNRLFZ-UHFFFAOYSA-N;222.24;3.46;10680;CHEMBL275638;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.41;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;257.03957827688646
Flumequine;MM00646;CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23;DPSPPJIUMHPXMA-UHFFFAOYSA-N;261.25;2.35;3374;CHEMBL370252;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.021379620895022326
2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-benzoic acid;MM00054;O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21;GNBHRKFJIUUOQI-UHFFFAOYSA-N;332.31;3.67;16850;CHEMBL1057;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.001445439770745928
Fluoxetine;MM00082;CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1;RTHCYVBBDHJXIQ-UHFFFAOYSA-N;309.33;4.44;3386;CHEMBL41;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;125.89254117941675
Formamide;MM00365;NC=O;ZHNUHDYFZUAESO-UHFFFAOYSA-N;45.04;-0.9;713;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.16;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00006918309709189363
Formic Acid;MM00649;O=CO;BDAGIHXWWSANSR-UHFFFAOYSA-N;46.03;-0.3;284;CHEMBL116736;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0016218100973589297
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000004365158322401657
Gabapentin;MM00737;NCC1(CC(=O)O)CCCCC1;UGJMXCAKCUNAIE-UHFFFAOYSA-N;171.24;1.37;3446;CHEMBL940;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008317637711026709
9-(1,3-dihydroxy-propoxymethane)guanine;MM00367;Nc1nc(O)c2ncn(COC(CO)CO)c2n1;IRSCQMHQWWYFCW-UHFFFAOYSA-N;255.23;-1.56;3454;CHEMBL182;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-13.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000008709635899560796
Genistein;MM00368;O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12;TZBJGXHYKVUXJN-UHFFFAOYSA-N;270.24;2.58;5280961;CHEMBL44;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00003235936569296281
Glipizide;MM00651;Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1;ZJJXGWJIGJFDTL-UHFFFAOYSA-N;445.55;2.08;3478;CHEMBL1073;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.73;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000018620871366628657
Glycerol;MM00067;OCC(O)CO;PEDCQBHIVMGVHV-UHFFFAOYSA-N;92.09;-1.67;753;CHEMBL692;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.02;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000009549925860214369
Glycine;MM00741;NCC(=O)O;DHMQDGOQFOQNFH-UHFFFAOYSA-N;75.07;-0.97;750;CHEMBL773;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.34;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000004570881896148752
Grepafloxacin;MM00742;Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1;AIJTTZAVMXIJGM-UHFFFAOYSA-N;359.4;2.28;72474;CHEMBL583;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0012302687708123812
Guanabenz;MM00497;NC(N)=NN=Cc1c(Cl)cccc1Cl;WDZVGELJXXEGPV-UHFFFAOYSA-N;231.09;1.81;5702063;CHEMBL420;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00019952623149688788
Caproic Acid;MM00636;CCCCCC(=O)O;FUZZWVXGSFPDMH-UHFFFAOYSA-N;116.16;1.65;8892;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.3981071705534972
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000043651583224016655
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000008128305161640995
Hydroxyurea;MM00374;NC(=O)NO;VSNHCAURESNICA-UHFFFAOYSA-N;76.06;-0.96;3657;CHEMBL467;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000039810717055349695
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;MM00502;OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;ZQDWXGKKHFNSQK-UHFFFAOYSA-N;374.91;3.06;3658;CHEMBL896;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.1
Hypoxanthine;MM00375;O=c1nc[nH]c2nc[nH]c12;FDGQSTZJBFJUBT-UHFFFAOYSA-N;136.11;-0.35;790;CHEMBL1427;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000006606934480075964
Imipramine;MM00504;CN(C)CCCN1c2ccccc2CCc2ccccc21;BCGWQEUPMDMJNV-UHFFFAOYSA-N;280.42;3.88;3696;CHEMBL11;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;501.18723362727246
Indinavir;MM00505;CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O;CBVCZFGXHXORBI-UHFFFAOYSA-N;613.8;2.87;5362440;CHEMBL115;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.28;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.005248074602497728
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004168693834703355
Isobutyric Acid;MM00658;CC(C)C(=O)O;KQNPFQTWMSNSAP-UHFFFAOYSA-N;88.11;0.73;6590;CHEMBL108778;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.12022644346174129
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;MM00379;Cc1cc(C(=O)NNCc2ccccc2)no1;XKFPYPQQHFEXRZ-UHFFFAOYSA-N;231.26;1.42;3759;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.6302679918953817
Isovaleric Acid;MM00659;CC(C)CC(=O)O;GWYFCOCPABKNJV-UHFFFAOYSA-N;102.13;1.12;10430;CHEMBL568737;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.20417379446695297
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.933254300796991
Labetalol;MM00507;CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1;SGUAFYQXFOLMHL-UHFFFAOYSA-N;328.41;2.14;3869;CHEMBL429;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.028183829312644536
Lamotrigine;MM00383;Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1;PYZRQGJRPPTADH-UHFFFAOYSA-N;256.1;2.01;3878;CHEMBL741;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000012589254117941661
Lansoprazole;MM00384;Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1;MJIHNNLFOKEZEW-UHFFFAOYSA-N;369.37;3.52;3883;CHEMBL480;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.75;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001778279410038923
L-Dopa;MM00746;NC(Cc1ccc(O)c(O)c1)C(=O)O;WTDRDQBEARUVNC-UHFFFAOYSA-N;197.19;0.05;6047;CHEMBL1009;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000028840315031266057
L-Leucine;MM00752;CC(C)CC(N)C(=O)O;ROHFNLRQFUQHCH-YFKPBYRVSA-N;131.18;0.44;6106;CHEMBL291962;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0020417379446695297
Lisinopril;MM00763;NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O;RLAWWYSOJDYHDC-UHFFFAOYSA-N;405.5;1.24;5362119;CHEMBL1237;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00012022644346174131
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine;MM00510;CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1;XJGVXQDUIWGIRW-UHFFFAOYSA-N;327.82;3.77;3964;CHEMBL831;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.2302687708123816
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000013182567385564046
Ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;MM00511;CCOC(=O)C1(c2ccccc2)CCN(C)CC1;XADCESSVHJOZHK-UHFFFAOYSA-N;247.34;2.21;4058;CHEMBL607;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;32.359365692962825
Meprobamate;MM00387;CCCC(C)(COC(N)=O)COC(N)=O;NPPQSCRMBWNHMW-UHFFFAOYSA-N;218.25;0.98;4064;CHEMBL979;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000008511380382023759
Methanol;MM00063;CO;OKKJLVBELUTLKV-UHFFFAOYSA-N;32.04;-0.39;887;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.57;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0026915348039269166
Methotrexate;MM00270;CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1;FBOZXECLQNJBKD-UHFFFAOYSA-N;454.45;0.27;126941;CHEMBL34259;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-15.3;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000000005011872336272715
Methylamine;MM00515;CN;BAVYZALUXZFZLV-UHFFFAOYSA-N;31.06;-0.43;6329;CHEMBL43280;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.31;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004897788193684461
Methylprednisolone;MM00388;CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12;VHRSUDSXCMQTMA-UHFFFAOYSA-N;374.48;1.8;6741;CHEMBL650;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.95;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001122018454301963
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;MM00517;CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC;TTWJBBZEZQICBI-UHFFFAOYSA-N;299.8;2;4168;CHEMBL86;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0003467368504525317
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;19.498445997580454
Midazolam;MM00519;Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2;DDLIGBOFAVUZHB-UHFFFAOYSA-N;325.77;4.32;4192;CHEMBL655;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.82;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6.606934480075959
Minoxidil;MM00393;Nc1cc(N2CCCCC2)nc(N)[n+]1[O-];ZFMITUMMTDLWHR-UHFFFAOYSA-N;209.25;-0.13;4201;CHEMBL802;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00009120108393559096
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;MM00522;O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21;KKZJGLLVHKMTCM-UHFFFAOYSA-N;444.49;-0.14;4212;CHEMBL58;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000028840315031266117
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.011748975549395297
Nalbuphine;MM00526;Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314;NETZHAKZCGBWSS-CEDHKZHLSA-N;357.45;1.71;5311304;CHEMBL895;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.21877616239495523
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.35;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.44668359215096315
Nelfinavir;MM00528;Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C;QAGYKUNXZHXKMR-UHFFFAOYSA-N;567.8;4.75;64143;CHEMBL584;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;13.489628825916533
Nicotinamide;MM00396;NC(=O)c1cccnc1;DFPAKSUCGFBDDF-UHFFFAOYSA-N;122.13;0.18;936;CHEMBL1140;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00007244359600749906
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000012589254117941661
Ofloxacin;MM00769;CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23;GSDSWSVVBLHKDQ-UHFFFAOYSA-N;361.37;1.54;4583;CHEMBL4;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000037153522909717276
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole;MM00399;COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1;SUBDBMMJDZJVOS-UHFFFAOYSA-N;345.42;2.9;4594;CHEMBL1503;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000002511886431509582
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole;MM00401;COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC;IQPSEEYGBUAQFF-UHFFFAOYSA-N;383.38;2.88;4679;CHEMBL1502;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.44;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000036307805477010174
Phenylacetic Acid;MM00679;O=C(O)Cc1ccccc1;WLJVXDMOQOGPHL-UHFFFAOYSA-N;136.15;1.31;999;CHEMBL1044;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6760829753919817
L-Phenylalanine;MM00756;NC(Cc1ccccc1)C(=O)O;COLNVLDHVKWLRT-QMMMGPOBSA-N;165.19;0.64;6140;CHEMBL301523;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008317637711026709
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004168693834703355
4-Hydroxybenzoic Acid;MM00609;O=C(O)c1ccc(O)cc1;FJKROLUGYXJWQN-UHFFFAOYSA-N;138.12;1.09;135;CHEMBL441343;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.27;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005370317963702527
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.1380384264602885
11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;MM00543;CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1;RMHMFHUVIITRHF-UHFFFAOYSA-N;351.41;1.56;4848;CHEMBL9967;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000030199517204020192
Piroxicam;MM00682;CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O;QYSPLQLAKJAUJT-UHFFFAOYSA-N;331.35;1.58;54676228;CHEMBL527;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.12;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000007585775750291836
Pivalic Acid;MM00683;CC(C)(C)C(=O)O;IUGYQRQAERSCNH-UHFFFAOYSA-N;102.13;1.12;6417;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.40738027780411273
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.32359365692962827
2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one;MM00407;O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1;FSVJFNAIGNNGKK-UHFFFAOYSA-N;312.41;2.53;4891;CHEMBL976;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.2754228703338166
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000005888436553555884
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;MM00409;CCC1(c2ccccc2)C(=O)NCNC1=O;DQMZLTXERSFNPB-UHFFFAOYSA-N;218.26;0.54;4909;CHEMBL856;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004365158322401661
Propionic Acid;MM00685;CCC(=O)O;XBDQKXXYIPTUBI-UHFFFAOYSA-N;74.08;0.48;1032;CHEMBL14021;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.03162277660168379
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2630.2679918953813
Propylene Glycol;MM00414;CC(O)CO;DNIAPMSPPWPWGF-UHFFFAOYSA-N;76.1;-0.64;1030;CHEMBL286398;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0003019951720402016
6-propyl-2-sulfanylidene-1H-pyrimidin-4-one;MM00415;CCCc1cc(=O)[nH]c(=S)[nH]1;KNAHARQHSZJURB-UHFFFAOYSA-N;170.24;1.38;657298;CHEMBL1518;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.02187761623949553
4-Methylbenzoic Acid;MM00610;Cc1ccc(C(=O)O)cc1;LPNBBFKOUUSUDB-UHFFFAOYSA-N;136.15;1.69;7470;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.831763771102671
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;MM00512;COc1ccc(CN(CCN(C)C)c2ccccn2)cc1;YECBIJXISLIIDS-UHFFFAOYSA-N;285.39;2.66;4992;CHEMBL511;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.9498445997580451
Quercetin;MM00047;O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12;REFJWTPEDVJJIY-UHFFFAOYSA-N;302.24;1.99;5280343;CHEMBL50;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000057543993733715665
Quinidine;MM00558;C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-LHHVKLHASA-N;324.42;3.17;441074;CHEMBL1294;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.19;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06456542290346556
Quinine;MM00559;C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-WZBLMQSHSA-N;324.42;3.17;3034034;CHEMBL170;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.057543993733715694
Ritonavir;MM00419;CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1;NCDNCNXCDXHOMX-UHFFFAOYSA-N;720.96;5.91;392622;CHEMBL163;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.87;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0013489628825916532
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;MM00562;CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12;ULFRLSNUDGIQQP-UHFFFAOYSA-N;269.35;1.91;5078;CHEMBL905;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00630957344480193
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.64;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.022908676527677734
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;MM00771;O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O;XBHBWNFJWIASRO-UHFFFAOYSA-N;385.37;2.38;56208;CHEMBL37858;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0002818382931264455
Sotalol;MM00567;CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1;ZBMZVLHSJCTVON-UHFFFAOYSA-N;272.37;1.09;5253;CHEMBL471;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.58;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0026302679918953813
Sparfloxacin;MM00772;CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1;DZZWHBIBMUVIIW-UHFFFAOYSA-N;392.41;2.08;60464;CHEMBL850;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.16;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00006918309709189363
Sucrose;MM00421;OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O;CZMRCDWAGMRECN-UGDNZRGBSA-N;342.3;-5.4;5988;CHEMBL253582;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-15.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000000012302687708123811
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.27;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000005370317963702533
Sulpiride;MM00568;CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC;BGRJTUBHPOOWDU-UHFFFAOYSA-N;341.43;0.56;5355;CHEMBL26;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000016218100973589298
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;MM00569;CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1;KQKPFRSPSRPDEB-UHFFFAOYSA-N;295.41;1.32;5358;CHEMBL128;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00008317637711026709
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;MM00306;CC(C)(C)NCC(O)c1cc(O)cc(O)c1;XWTYSIMOBUGWOL-UHFFFAOYSA-N;225.29;1.52;5403;CHEMBL1760;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.59;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0002570395782768865
Terfenadine;MM00571;CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;GUGOEEXESWIERI-UHFFFAOYSA-N;471.69;6.45;5405;CHEMBL17157;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;16982.43652461746
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6.025595860743578
Theobromine;MM00424;Cn1cnc2c1c(=O)[nH]c(=O)n2C;YAPQBXQYLJRXSA-UHFFFAOYSA-N;180.17;-1.04;5429;CHEMBL1114;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.99;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000010232929922807537
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.89;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001288249551693135
2-(1,3-thiazol-4-yl)-1h-benzimidazole;MM00425;c1ccc2[nH]c(-c3cscn3)nc2c1;WJCNZQLZVWNLKY-UHFFFAOYSA-N;201.25;2.69;5430;CHEMBL625;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.5128613839913648
Thiocyanic Acid;MM00692;N#CS;ZMZDMBWJUHKJPS-UHFFFAOYSA-N;59.09;0.4;781;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.96;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.1096478196143185
Thiourea;MM00426;NC(N)=S;UMGDCJDMYOKAJW-UHFFFAOYSA-N;76.12;-0.81;2723790;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00008317637711026709
Thymine;MM00428;Cc1c[nH]c(=O)[nH]c1=O;RWQNBRDOKXIBIV-UHFFFAOYSA-N;126.12;-0.63;1135;CHEMBL993;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000831763771102671
Tiglic Acid;MM00694;C/C=C(\C)C(=O)O;UIERETOOQGIECD-ONEGZZNKSA-N;100.12;1.04;125468;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.3311311214825911
Tolbutamide;MM00708;CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1;JLRGJRBPOGGCBT-UHFFFAOYSA-N;270.35;1.78;5505;CHEMBL782;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.81;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0015488166189124811
Topotecan;MM00575;CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1;UCFGDBYHRUNTLO-UHFFFAOYSA-N;421.45;1.85;60700;CHEMBL84;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000043651583224016566
Trimethoprim;MM00581;COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC;IEDVJHCEMCRBQM-UHFFFAOYSA-N;290.32;1.26;5578;CHEMBL22;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.85;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000014125375446227554
Urea;MM00065;NC(N)=O;XSQUKJJJFZCRTK-UHFFFAOYSA-N;60.06;-0.98;1176;CHEMBL985;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000002754228703338169
Valeric Acid;MM00710;CCCCC(=O)O;NQPDZGIKBAWPEJ-UHFFFAOYSA-N;102.13;1.26;7991;CHEMBL268736;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.78;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.16595869074375605
Valproic Acid;MM00711;CCCC(CCC)C(=O)O;NIJJYAXOARWZEE-UHFFFAOYSA-N;144.21;2.29;3121;CHEMBL109;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;7.5857757502918375
Vanillic Acid;MM00712;COc1cc(C(=O)O)ccc1O;WKOLLVMJNQIZCI-UHFFFAOYSA-N;168.15;1.1;8468;CHEMBL120568;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.57;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002691534803926914
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.58;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0026302679918953813
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.15;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.4125375446227544
Xanthine;MM00432;O=c1[nH]c(=O)c2[nH]cnc2[nH]1;LRFVTYWOQMYALW-UHFFFAOYSA-N;152.11;-1.06;1188;CHEMBL1424;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.85;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000014125375446227555
Zidovudine;MM00077;Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O;HBOMLICNUCNMMY-UHFFFAOYSA-N;267.25;-0.2;35370;CHEMBL129;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001380384264602884
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;MM00589;O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1;MVWVFYHBGMAFLY-UHFFFAOYSA-N;412.95;3.81;60854;CHEMBL708;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.64;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.022908676527677734
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;MM00590;CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12;ULSDMUVEXKOYBU-UHFFFAOYSA-N;287.36;1.92;60857;CHEMBL1185;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000011748975549395302
12-Hydroxydodecanoic Acid;MM00593;O=C(O)CCCCCCCCCCCO;ZDHCZVWCTKTBRY-UHFFFAOYSA-N;216.32;2.96;79034;CHEMBL55068;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.28183829312644537
2-Hydroxybutyric Acid;MM00597;CC[C@H](O)C(=O)O;AFENDNXGAFYKQO-VKHMYHEASA-N;104.11;-0.16;11266;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00018197008586099826
2-Hydroxycaproic Acid;MM00598;CCCC[C@H](O)C(=O)O;NYHNVHGFPZAZGA-YFKPBYRVSA-N;132.16;0.62;99824;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.96;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0010964781961431851
2-Hydroxynicotinic Acid;MM00599;O=C(O)c1ccc[nH]c1=O;UEYQJQVBUVAELZ-UHFFFAOYSA-N;139.11;0.07;69114;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0006025595860743575
2-Hydroxyvaleric Acid;MM00600;CCC[C@H](O)C(=O)O;JRHWHSJDIILJAT-BYPYZUCNSA-N;118.13;0.23;98009;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.34;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004570881896148752
3,4-Dihydroxyphenylacetic Acid;MM00602;O=C(O)Cc1ccc(O)c(O)c1;CFFZDZCDUFSOFZ-UHFFFAOYSA-N;168.15;0.72;547;CHEMBL1284;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002818382931264455
3-Hydroxyphenylacetic Acid;MM00604;O=C(O)Cc1cccc(O)c1;FVMDYYGIDFPZAX-UHFFFAOYSA-N;152.15;1.02;12122;190035;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.99;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0010232929922807535
Adenosine;MM00325;Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O;OIRDTQYFTABQOQ-KQYNXXCUSA-N;267.25;-1.98;60961;CHEMBL477;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-13.1;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000000007943282347242822
Methyl 5-(propylsulfinyl)-1h-benzimidazol-2-ylcarbamate;MM00326;CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1;HXHWSAZORRCQMX-UHFFFAOYSA-N;265.34;3.24;2082;CHEMBL1483;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00018197008586099826
Alfentanil;MM00439;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1;IDBPHNDTYPBSNI-UHFFFAOYSA-N;416.53;1.38;51263;CHEMBL634;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.043651583224016584
Alprazolam;MM00329;Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2;IYQBGWNRKQNSIE-LQAWEQHXSA-N;314.82;2.62;2118;CHEMBL661;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;158.48931924611142
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;MM00330;CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O;ROBVIMPUHSLWNV-ZDUSSCGKSA-N;232.28;1.35;2145;CHEMBL488;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0001174897554939529
(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone;MM00443;CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1;IYIKLHRQXLHMJQ-UHFFFAOYSA-N;645.32;6.94;2157;CHEMBL633;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1949.8445997580454
Amitriptyline;MM00444;CN(C)CCC=C1c2ccccc2CCc2ccccc21;KRMDCWKBEZIMAB-UHFFFAOYSA-N;277.41;4.17;2160;CHEMBL629;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6165.9500186148225
Amlodipine;MM00098;CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl;HTIQEAQVCYTUBX-QGZVFWFLSA-N;408.88;2.27;2162;CHEMBL1491;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.04;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00009120108393559096
Ascorbic Acid;MM00628;O=C1O[C@H]([C@@H](O)CO)C(O)=C1O;CIWBSHSKHKDKBQ-JLAZNSOCSA-N;176.12;-1.41;54670067;CHEMBL196;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000001
Astemizole;MM00448;COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1;GXDALQBWZGODGZ-UHFFFAOYSA-N;458.58;5.35;2247;CHEMBL296419;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;47.86300923226383
Atomoxetine;MM00449;CNCCC(Oc1ccccc1C)c1ccccc1;VHGCDTVCOLNTBX-QGZVFWFLSA-N;255.36;3.72;54841;CHEMBL641;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;870.9635899560806
Benazepril;MM00629;CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O;XPCFTKFZXHTYIP-PMACEKPBSA-N;424.5;2.57;5362124;CHEMBL838;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;16.218100973589298
Bendroflumethiazide;MM00336;NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@@H](Cc1ccccc1)NS2(=O)=O;HDWIHXWEUNVBIY-CQSZACIVSA-N;421.42;1.63;2315;CHEMBL1684;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005754399373371567
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide;MM00631;NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CSCc1ccccc1)NS2(=O)=O;ZUNJWRJEKCRIMZ-HNNXBMFYSA-N;433.96;1.95;2343;CHEMBL1201039;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000016218100973589298
1-isobutoxy-2-pyrrolidino-3[n-benzylanilino] propane;MM00451;CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1;UIEATEWHFDRYRU-XMMPIXPASA-N;366.55;4.83;2351;CHEMBL1008;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;26915.348039269138
Budesonide;MM00339;CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1;VOVIALXJUBGFJZ-VXKMTNQYSA-N;430.54;2.72;5281004;CHEMBL1370;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004365158322401661
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;MM00454;CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C;LEBVLXFERQHONN-INIZCTEOSA-N;288.44;3.9;2474;CHEMBL1098;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;457.0881896148752
Bupropion;MM00455;CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1;SNPPWIUOZRMYNY-VIFPVBQESA-N;239.75;3.3;444;CHEMBL894;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.83;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;67.60829753919819
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;MM00456;O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1;QWCRAEMEVRGPNT-UHFFFAOYSA-N;385.51;2.09;2477;CHEMBL49;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.04168693834703355
1-butanol;MM00340;CCCCO;LRHPLDYGYMQRHN-UHFFFAOYSA-N;74.12;0.78;263;CHEMBL14245;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.32359365692962827
1-Butylamine;MM00435;CCCCN;HQABUPZFAYXKJW-UHFFFAOYSA-N;73.14;0.75;8007;CHEMBL13968;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6025595860743578
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;MM00458;COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12;OGHNVEJMJSYVRP-UHFFFAOYSA-N;406.48;3.74;2585;CHEMBL723;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.12589254117941673
Chlorthalidone;MM00343;NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl;JIVPVXMEBJLZRO-UHFFFAOYSA-N;338.77;0.92;2732;CHEMBL1055;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000012302687708123812
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;MM00464;C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1;DERZBLKQOCDDDZ-UHFFFAOYSA-N;368.52;5.11;1547484;CHEMBL43064;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;81283.05161640995
Citric Acid;MM00642;O=C(O)CC(O)(CC(=O)O)C(=O)O;KRKNYBCHXYNGOX-UHFFFAOYSA-N;192.12;-1.25;311;CHEMBL1261;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.12;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000007585775750291851
1-[(2-chlorophenyl)-diphenylmethyl]imidazole;MM00468;Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1;VNFPBHJOKIVQEB-UHFFFAOYSA-N;344.85;5.38;2812;CHEMBL104;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;13489.628825916532
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007244359600749898
Cortisone;MM00347;CC12CCC(O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO;LPYXTAPPNYMYOP-UHFFFAOYSA-N;362.47;1.78;222786;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002818382931264455
Cyclothiazide;MM00350;NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O;BOCUKUHCLICSIY-UHFFFAOYSA-N;389.89;1.23;2910;CHEMBL61593;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000001
4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine;MM00472;CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1;JJCFRYNCJDLXIK-UHFFFAOYSA-N;287.41;4.7;2913;CHEMBL516;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;7585.775750291836
Danazol;MM00353;C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C;POZRVZJJTULAOH-LHZXLZLDSA-N;337.46;4.22;28417;CHEMBL1479;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;301.9951720402016
Capric Acid;MM00635;CCCCCCCCCC(=O)O;GHVNFZFCNZKVNT-UHFFFAOYSA-N;172.27;3.21;2969;CHEMBL107498;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;15.13561248436208
Cortexone;MM00037;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12;ZESRJSPZRDMNHY-UHFFFAOYSA-N;330.47;3.7;6166;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06165950018614822
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;MM00433;Nc1ccn(C2CCC(CO)O2)c(=O)n1;WREGKURFCTUGRC-UHFFFAOYSA-N;211.22;-0.5;24066;CHEMBL853;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000021379620895022325
Dipicolinic Acid;MM00643;O=C(O)c1cccc(C(=O)O)n1;WJJMNDUMQPNECX-UHFFFAOYSA-N;167.12;0.48;10367;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000021877616239495517
Donepezil;MM00482;COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2;ADEBPBSSDYVVLD-UHFFFAOYSA-N;379.5;4.36;3152;CHEMBL502;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.02;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.0471285480508996
Enoxacin;MM00733;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21;IDYZIJYBMGIQMJ-UHFFFAOYSA-N;320.32;0.66;3229;CHEMBL826;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.8;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001584893192461114
Enrofloxacin;MM00734;CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1;SPFYMRJSYKOXGV-UHFFFAOYSA-N;359.4;2.32;71188;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005888436553555889
L-epinephrine;MM00644;CNCC(O)c1ccc(O)c(O)c1;UCTWMZQNUQWSLP-UHFFFAOYSA-N;183.21;0.35;5816;CHEMBL679;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000033113112148259077
Ergonovine;MM00487;CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1;WVVSZNPYNCNODU-UHFFFAOYSA-N;325.41;1.53;443884;CHEMBL119443;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00023442288153199226
Ergotamine;MM00488;CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21;XCGSFFUVFURLIX-VFGNJEKYSA-N;581.67;1.99;8223;CHEMBL442;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.99;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00010232929922807536
Ethanolamine;MM00490;NCCO;HZAXFHJVJLSVMW-UHFFFAOYSA-N;61.08;-1.06;700;CHEMBL104943;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.65;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002238721138568338
Felodipine;MM00363;CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl;RZTAMFZIAATZDJ-UHFFFAOYSA-N;384.26;3.96;3333;CHEMBL1480;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.07244359600749903
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol;MM00494;OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1;PLDUPXSUYLZYBN-UHFFFAOYSA-N;437.53;4.31;3372;CHEMBL726;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.028183829312644536
Flurbiprofen;MM00647;CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1;SYTBZMRGLBWNTM-UHFFFAOYSA-N;244.27;3.68;3394;CHEMBL563;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;10.715193052376065
Fluvoxamine;MM00495;COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1;CJOFXWAVKWHTFT-UHFFFAOYSA-N;318.34;3.2;5324346;CHEMBL814;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.59;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.025703957827688632
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol;MM00366;OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;FBPFZTCFMRRESA-GUCUJZIJSA-N;182.17;-3.59;11850;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-12.79;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000001621810097358933
Galantamine;MM00496;COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2;ASUTZQLVASHGKV-UHFFFAOYSA-N;287.36;1.85;9651;CHEMBL659;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.023988329190194897
Gatifloxacin;MM00738;COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12;XUBOMFCQGDBHNK-UHFFFAOYSA-N;375.4;1.98;5379;CHEMBL31;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00003715352290971728
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;MM00650;Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1;HEMJJKBWTPKOJG-UHFFFAOYSA-N;250.34;3.57;3463;CHEMBL457;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.85;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;70.79457843841381
Griseofulvin;MM00369;COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O;DDUHZTYCFQRHIY-UHFFFAOYSA-N;352.77;2.81;441140;CHEMBL562;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000013803842646028838
Guanidine;MM00498;N=C(N)N;ZRALSGWEFCBTJO-UHFFFAOYSA-N;59.07;-1.16;3520;CHEMBL821;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000006165950018614822
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4.168693834703354
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.35;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000004466835921509635
Histamine;MM00500;NCCc1cnc[nH]1;NTYJJOPFIAHURM-UHFFFAOYSA-N;111.15;-0.09;774;CHEMBL90;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00047863009232263854
1-hydrazinophthalazine;MM00501;NNc1nncc2ccccc12;RPTUSVTUFVMDQK-UHFFFAOYSA-N;160.18;0.92;3637;CHEMBL276832;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.15;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;141.2537544622754
Imatinib;MM00503;Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1;KTUFNOKKBVMGRW-UHFFFAOYSA-N;493.62;4.59;5291;CHEMBL941;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.11;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00776247116628692
Propan-2-ol;MM00380;CC(C)O;KFZMGEQAYNKOFK-UHFFFAOYSA-N;60.1;0.39;3776;CHEMBL582;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6165950018614822
Isotretinoin;MM00594;CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O;SHGAZHPCJJPHSC-UHFFFAOYSA-N;300.44;5.6;5282379;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;16595.869074375598
Itraconazole;MM00381;CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O;VHVPQPYKVGDNFY-UHFFFAOYSA-N;705.65;5.58;3793;CHEMBL64391;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6025595860743578
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;MM00661;O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12;IYRMWMYZSQPJKC-UHFFFAOYSA-N;286.24;2.28;5280863;CHEMBL150;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.11;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000007762471166286912
Kynurenic Acid;MM00663;O=C(O)c1cc(=O)c2ccccc2[nH]1;HCZHHEIFKROPDY-UHFFFAOYSA-N;189.17;1.23;3845;CHEMBL299155;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.15;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00007079457843841373
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;MM00382;Nc1ccn(C2CSC(CO)O2)c(=O)n1;JTEGQNOMFQHVDC-UHFFFAOYSA-N;229.26;-0.59;60825;CHEMBL141;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.27;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000005370317963702533
L-Arginine;MM00744;NC(N)=NCCC[C@H](N)C(=O)O;ODKSFYDXXFIFQN-BYPYZUCNSA-N;174.2;-1.55;6322;CHEMBL1485;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.11;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000007762471166286927
L-Aspartic Acid;MM00745;N[C@@H](CC(=O)O)C(=O)O;CKLJMWTZIZZHCS-REOHCLBHSA-N;133.1;-1.13;5960;CHEMBL274323;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000003981071705534969
Levofloxacin;MM00762;C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23;GSDSWSVVBLHKDQ-JTQLQIEISA-N;361.37;1.54;149096;CHEMBL33;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002187761623949552
L-Glutamic Acid;MM00747;NC(CCC(=O)O)C(=O)O;WHUUTDBJXJRKMK-UHFFFAOYSA-N;147.13;-0.74;33032;CHEMBL575060;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.34;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000004570881896148752
L-Glutamine;MM00748;NC(=O)CC[C@H](N)C(=O)O;ZDXPYRJPNDTMRX-VKHMYHEASA-N;146.15;-1.34;5961;CHEMBL930;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000003090295432513592
L-Histidine;MM00749;N[C@@H](Cc1cnc[nH]1)C(=O)O;HNDVDQJCIGZPNO-YFKPBYRVSA-N;155.16;-0.64;6274;CHEMBL17962;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000003162277660168379
Lidocaine;MM00092;CCN(CC)CC(=O)Nc1c(C)cccc1C;NNJVILVZKWQKPM-UHFFFAOYSA-N;234.34;2.58;3676;CHEMBL79;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;34.673685045253166
L-Isoleucine;MM00750;CC[C@H](C)[C@H](N)C(=O)O;AGPKZVBTJJNPAG-WHFBIAKZSA-N;131.18;0.44;6306;CHEMBL1233584;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00239883291901949
L-Kynurenine;MM00751;Nc1ccccc1C(=O)C[C@H](N)C(=O)O;YGPSJZOEDVAXAB-QMMMGPOBSA-N;208.22;0.25;161166;CHEMBL498416;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.33;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000004677351412871981
L-Lysine;MM00753;NCCCC[C@H](N)C(=O)O;KDXKERNSBIXSRK-YFKPBYRVSA-N;146.19;-0.47;5962;CHEMBL8085;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002754228703338169
L-Methionine;MM00754;CSCC[C@H](N)C(=O)O;FFEARJCKVFRZRR-BYPYZUCNSA-N;149.22;0.15;6137;CHEMBL42336;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00021379620895022324
Lomefloxacin;MM00764;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21;ZEKZLJVOYLTDKK-UHFFFAOYSA-N;351.35;1.8;3948;CHEMBL561;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000033113112148259076
L-Ornithine;MM00755;NCCC[C@H](N)C(=O)O;AHLPHDHHMVZTML-BYPYZUCNSA-N;132.16;-0.86;6262;CHEMBL446143;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000034673685045253164
Losartan;MM00665;CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;PSIFNNKUMBGKDQ-UHFFFAOYSA-N;422.92;4.27;3961;CHEMBL191;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;54.954087385762456
L-Threonine;MM00758;C[C@@H](O)[C@H](N)C(=O)O;AYFVYJQAPQTCCC-GBXIJSLDSA-N;119.12;-1.22;6288;CHEMBL291747;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.08;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000008317637711026709
L-Tryptophan;MM00759;N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O;QIVBCDIJIAJPQS-VIFPVBQESA-N;204.23;1.12;6305;CHEMBL54976;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00019054607179632462
L-Tyrosine;MM00760;N[C@@H](Cc1ccc(O)cc1)C(=O)O;OUYCCCASQSFEME-QMMMGPOBSA-N;181.19;0.35;6057;CHEMBL925;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.87;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000013489628825916533
L-Valine;MM00761;CC(C)[C@H](N)C(=O)O;KZSNJWFQEVHDMF-BYPYZUCNSA-N;117.15;0.05;6287;CHEMBL43068;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0012302687708123812
Mefenamic Acid;MM00667;Cc1cccc(Nc2ccccc2C(=O)O)c1C;HYYBABOKPJLUIN-UHFFFAOYSA-N;241.29;3.75;4044;CHEMBL686;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;165.95869074375614
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;MM00766;NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O;SGDBTWWWUNNDEQ-UHFFFAOYSA-N;305.21;1.93;460612;CHEMBL852;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005754399373371566
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;MM00513;CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21;SLVMESMUVMCQIY-UHFFFAOYSA-N;386.59;4.9;4078;CHEMBL1088;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.19;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.6456542290346555
Metipranolol;MM00516;CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C;BQIPXWYNLPYNHW-UHFFFAOYSA-N;309.41;2.27;31477;CHEMBL1291;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.3;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.5011872336272722
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00025118864315095795
Metronidazole;MM00391;Cc1ncc([N+](=O)[O-])n1CCO;VAOCPAMSLUNLGC-UHFFFAOYSA-N;171.16;0.09;4173;CHEMBL137;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.74;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00018197008586099826
1-(2,6-dimethylphenoxy)propan-2-amine;MM00518;Cc1cccc(C)c1OCC(C)N;VLPIATFUUWWMKC-UHFFFAOYSA-N;179.26;2.03;4178;CHEMBL558;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.15;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;14.12537544622754
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;MM00088;Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1;BYBLEWFAAKGYCD-UHFFFAOYSA-N;416.14;6.45;4189;CHEMBL91;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.45;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.8183829312644537
Mifepristone;MM00392;CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C;VKHAHZOOUSRJNA-UHFFFAOYSA-N;429.6;5.41;55245;CHEMBL1276308;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;31.622776601683793
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene;MM00520;CN1CCN2c3ncccc3Cc3ccccc3C2C1;RONZAEMNMFQXRA-UHFFFAOYSA-N;265.36;2.48;4205;CHEMBL654;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.62;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;41.68693834703355
Montelukast;MM00669;CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1;UCHDWCPVSPXUMX-UHFFFAOYSA-N;586.2;8.95;5281040;CHEMBL787;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4265.795188015925
Moxifloxacin;MM00767;COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12;FABPRXSRWADJSP-MEDUHNTESA-N;401.44;2.37;152946;CHEMBL32;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000030199517204020192
Nalidixic Acid;MM00671;CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21;MHWLWQUZZRMNGJ-UHFFFAOYSA-N;232.24;1.42;4421;CHEMBL5;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.75;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0017782794100389228
Butyramide;MM00059;CCCC(N)=O;DNSISZSEWVHGLH-UHFFFAOYSA-N;87.12;0.27;10927;CHEMBL1231396;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.006760829753919818
Nicardipine;MM00278;COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1;ZBBHBTPTTSWHBA-UHFFFAOYSA-N;479.53;3.68;4474;CHEMBL1484;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.038018939632056124
Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;MM00397;COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-];HYIMSNHJOBLJNT-UHFFFAOYSA-N;346.34;2.18;4485;CHEMBL193;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00630957344480193
Nitrendipine;MM00398;CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1;PVHUJELLJLJGLN-UHFFFAOYSA-N;360.37;2.57;4507;CHEMBL475534;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.06606934480075961
Nortriptyline;MM00280;CNCCC=C1c2ccccc2CCc2ccccc21;PHVGLTMQBUFIQQ-UHFFFAOYSA-N;263.38;3.83;4543;CHEMBL445;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4897.7881936844615
Noscapine;MM00530;COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C;AKNNEGZIBPJZJG-UHFFFAOYSA-N;413.43;2.88;275196;CHEMBL364713;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000478630092322638
Olanzapine;MM00089;Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1;KVWDHTXUZHCGIO-UHFFFAOYSA-N;312.44;3.44;4585;CHEMBL715;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.35;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.2387211385683394
Ondansetron;MM00531;Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O;FELGMEQIXOGIFQ-UHFFFAOYSA-N;293.37;3.13;4595;CHEMBL46;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.933254300796991
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;MM00532;Cc1ccccc1C(OCCN(C)C)c1ccccc1;QVYRGXJJSLMXQH-UHFFFAOYSA-N;269.39;3.66;4601;CHEMBL900;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;691.8309709189363
Oxprenolol;MM00289;C=CCOc1ccccc1OCC(O)CNC(C)C;CEMAWMOMDPGJMB-UHFFFAOYSA-N;265.35;1.99;4631;CHEMBL546;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.44;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.36307805477010135
Palmitic Acid;MM00678;CCCCCCCCCCCCCCCC(=O)O;IPCSVZSSVZVIGE-UHFFFAOYSA-N;256.43;5.55;985;CHEMBL82293;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.57;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3715.352290971724
1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline;MM00534;COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC;XQYZDYMELSJDRZ-UHFFFAOYSA-N;339.39;3.86;4680;CHEMBL19224;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.013803842646028845
Pefloxacin;MM00770;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21;FHFYDNQZQSQIAI-UHFFFAOYSA-N;333.36;1.61;51081;CHEMBL267648;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000031622776601683795
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol;MM00535;CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1;KQXKVJAGOJTNJS-HNNXBMFYSA-N;291.44;3.47;37464;CHEMBL1290;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;138.03842646028852
Pentazocine;MM00536;CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C;VOKSWYLNZZRQPF-GDIGMMSISA-N;285.43;3.88;441278;CHEMBL560;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;229.08676527677724
Pergolide;MM00538;CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21;YEHCICAEULNIGD-MZMPZRCHSA-N;314.5;4.27;47811;CHEMBL531;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.5;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;316.22776601683796
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;MM00539;OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1;RGCVKNLCSQQDEP-UHFFFAOYSA-N;403.98;3.94;4748;CHEMBL567;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.59;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.025703957827688632
2-phenylethylhydrazine;MM00404;NNCCc1ccccc1;RMUCZJUITONUFY-UHFFFAOYSA-N;136.2;0.69;3675;CHEMBL1089;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;724.4359600749899
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;MM00680;CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O;VYMDGNCVAMGZFE-UHFFFAOYSA-N;308.38;3.79;4781;CHEMBL101;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;338.84415613920237
Phloretin;MM00681;O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O;VGEREEWJJVICBM-UHFFFAOYSA-N;274.27;2.32;4788;CHEMBL45068;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000012589254117941661
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;MM00541;CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C;QCHFTSOMWOSFHM-WPRPVWTQSA-N;208.26;1.16;5910;CHEMBL550;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.029512092266663854
(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;MM00545;CCCNC1CCc2nc(N)sc2C1;FASDKYOPVNHBLU-UHFFFAOYSA-N;211.33;1.58;119570;CHEMBL301265;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.028840315031266057
Prednisone;MM00408;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO;XOFYZVNMUHMLCC-ZPOLXVRWSA-N;358.43;1.77;5865;CHEMBL635;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000020417379446695273
4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;MM00548;COc1cc(NC(C)CCCN)c2ncccc2c1;INDBQLZJXZLFIT-UHFFFAOYSA-N;259.35;2.78;4908;CHEMBL506;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.9;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.012589254117941675
4-(dipropylsulfamoyl)benzoic acid;MM00684;CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1;DBABZHXKTCFAPX-UHFFFAOYSA-N;285.37;2.2;4911;CHEMBL897;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008128305161640995
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;MM00410;CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1;FYPMFJGVHOHGLL-UHFFFAOYSA-N;516.86;9.91;4912;CHEMBL608;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;5.56;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;363078.05477010104
2-(diethylamino)ethyl 4-aminobenzoate;MM00204;CCN(CC)CCOC(=O)c1ccc(N)cc1;MFDFERRIHVXMIY-UHFFFAOYSA-N;236.32;1.77;4914;CHEMBL569;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.75;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.1778279410038923
4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide;MM00411;CNNCc1ccc(C(=O)NC(C)C)cc1;CPTBDICYNRMXFX-UHFFFAOYSA-N;221.3;1.05;4915;CHEMBL1321;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.77;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.16982436524617442
1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol;MM00549;OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1;WYDUSKDSKCASEF-UHFFFAOYSA-N;287.45;3.94;4919;CHEMBL86715;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;758.5775750291835
Progesterone;MM00198;CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C;RJKFOVLPORLFTN-UHFFFAOYSA-N;314.47;4.72;5994;CHEMBL103;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.83;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;67.60829753919819
Promethazine;MM00550;CC(CN1c2ccccc2Sc2ccccc21)N(C)C;PWWVAXIEGOYWEE-UHFFFAOYSA-N;284.43;4.24;4927;CHEMBL643;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;134.89628825916532
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one;MM00551;CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1;JWHAUXFOSRPERK-UHFFFAOYSA-N;341.45;3.24;4932;CHEMBL631;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.02;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.954992586021436
1-Propanol;MM00061;CCCO;BDERNNFJNOPAEC-UHFFFAOYSA-N;60.1;0.39;1031;CHEMBL14687;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.14454397707459277
1-Propylamine;MM00436;CCCN;WGYKZJWCGVVSQN-UHFFFAOYSA-N;59.11;0.36;7852;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.58;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.2630267991895382
Protriptyline;MM00553;CNCCCC1c2ccccc2C=Cc2ccccc21;BWPIARFWQZKAIA-UHFFFAOYSA-N;263.38;4.3;4976;CHEMBL668;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4786.300923226385
Pyridoxine;MM00555;Cc1ncc(CO)c(CO)c1O;LXNHXLLTXMVWPM-UHFFFAOYSA-N;169.18;0.08;1054;CHEMBL1364;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001380384264602884
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;MM00556;CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1;WKSAUQYGYAYLPV-UHFFFAOYSA-N;248.72;2.52;4993;CHEMBL36;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0004168693834703355
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;MM00557;OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1;URKOMYMAXPYINW-UHFFFAOYSA-N;383.52;2.86;5002;CHEMBL716;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.012022644346174132
Quinolinic Acid;MM00686;O=C(O)c1cccnc1C(=O)O;GJAWHXHKYYXBSV-UHFFFAOYSA-N;167.12;0.48;1066;CHEMBL286204;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.71;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000019498445997580454
Resveratrol;MM00418;Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1;LUKBXSAWLPMMSZ-UHFFFAOYSA-N;228.25;2.97;445154;CHEMBL1237022;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.86;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0013803842646028853
1-(1-adamantyl)ethanamine;MM00560;CC(N)C12CC3CC(CC(C3)C1)C2;UBCHPRBFMUDMNC-UHFFFAOYSA-N;179.31;2.55;5071;CHEMBL959;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;147.91083881682073
Risperidone;MM00561;Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2;RAPZEAPATHNIPO-UHFFFAOYSA-N;410.49;3.59;5073;CHEMBL85;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.84;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;6.918309709189364
Rosmarinic Acid;MM00687;O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O;DOUMFZQKYFQNTF-WUTVXBCWSA-N;360.32;1.76;5281792;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.81;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000015488166189124828
Sebacic Acid;MM00689;O=C(O)CCCCCCCCC(=O)O;CXMXRPHRNRROMY-UHFFFAOYSA-N;202.25;2.28;5192;CHEMBL1232164;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0034673685045253167
L-Serine;MM00757;N[C@@H](CO)C(=O)O;MTCFGRXMJLQNBG-REOHCLBHSA-N;105.09;-1.61;5951;CHEMBL11298;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.29;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000005128613839913648
Sertraline;MM00566;CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21;VGKDLMBJGBXTGI-SJCJKPOMSA-N;306.24;5.18;68617;CHEMBL809;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;575.4399373371566
Sufentanil;MM00304;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1;GGCSSNBKKAUURC-UHFFFAOYSA-N;386.56;4.21;41693;CHEMBL658;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;117.48975549395291
Tacrine;MM00305;Nc1c2c(nc3ccccc13)CCCC2;YLJREFDVOIBQDA-UHFFFAOYSA-N;198.27;2.7;1935;CHEMBL95;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.248074602497725
Tamoxifen;MM00570;CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1;NKANXQFJJICGDU-UHFFFAOYSA-N;371.52;6;2733526;CHEMBL83;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;4.47;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;29512.09226666384
7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;MM00422;CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21;SEQDDYPDSLOBDC-UHFFFAOYSA-N;300.75;2.47;5391;CHEMBL967;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.004073802778041126
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine;MM00572;CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2;KLBQZWRITKRQQV-UHFFFAOYSA-N;370.59;5.89;5452;CHEMBL479;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;251.18864315095797
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;MM00693;CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1;GFBKORZTTCHDGY-UWVJOHFNSA-N;443.64;3.47;941651;CHEMBL1201;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.75;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0017782794100389228
L-deoxythymidine;MM00427;Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O;IQFYYKKMVGJFEH-XLPZGREQSA-N;242.23;-1.51;5789;CHEMBL374731;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.73;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000018620871366628656
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;MM00773;Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C;PBJUNZJWGZTSKL-UHFFFAOYSA-N;375.56;5.04;60648;CHEMBL1027;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.71;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.1286138399136485
1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea;MM00709;Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1;NGBFQHCMQULJNZ-UHFFFAOYSA-N;348.43;2.53;41781;CHEMBL1148;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.26;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000054954087385762485
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;MM00576;O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12;PHLBKPHSAVXXEF-UHFFFAOYSA-N;371.87;2.36;5533;CHEMBL621;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.97;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.10715193052376065
Triamcinolone;MM00307;CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F;GFNANZIMVAIWHM-OBYCQNJPSA-N;394.44;0.62;31307;CHEMBL1451;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000011481536214968817
6-phenylpteridine-2,4,7-triamine;MM00577;Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1;FNYLWPVRPXGIIP-UHFFFAOYSA-N;253.27;0.83;5546;CHEMBL585;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000003090295432513592
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;MM00578;CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1;ZEWQUBUPAILYHI-UHFFFAOYSA-N;407.51;4.95;5566;CHEMBL422;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.6595869074375607
N,N-dimethyl-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine;MM00579;CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21;XSCGXQMFQXDFCW-UHFFFAOYSA-N;352.43;5.26;5568;CHEMBL570;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.01;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;10.232929922807541
1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;MM00580;OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1;HWHLPVGTWGOCJO-UHFFFAOYSA-N;301.47;4.33;5572;CHEMBL1490;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1659.5869074375614
Trimipramine;MM00254;CC(CN(C)C)CN1c2ccccc2CCc2ccccc21;ZSCDBOWYZJWBIY-UHFFFAOYSA-N;294.44;4.12;5584;CHEMBL644;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;3.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1513.5612484362086
2,5,9-trimethylfuro[3,2-g]chromen-7-one;MM00429;Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1;FMHHVULEAZTJMA-UHFFFAOYSA-N;228.25;3.46;5585;CHEMBL1475;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;114.81536214968828
Trovafloxacin;MM00774;NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12;WVPSKSLAZQPAKQ-SOSAQKQKSA-N;416.36;1.89;62959;CHEMBL428;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002951209226666384
Tryptamine;MM00582;NCCc1c[nH]c2ccccc12;APJYDQYYACXCRM-UHFFFAOYSA-N;160.22;1.67;1150;CHEMBL6640;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.95;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.11220184543019636
4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide;MM00430;Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1;LNPDTQAFDNKSHK-UHFFFAOYSA-N;314.37;2.96;119607;CHEMBL865;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.73;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.18620871366628675
Zaleplon;MM00434;CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1;HUNXMJYCHXQEGX-UHFFFAOYSA-N;305.34;2.64;5719;CHEMBL1521;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.007413102413009177
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;MM00591;Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1;ZAFYATHCZYHLPB-UHFFFAOYSA-N;307.4;3.25;5732;CHEMBL911;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4.570881896148751
1,4-Butanediol;MM00314;OCCCCO;WERYXYBDKMZEQL-UHFFFAOYSA-N;90.12;-0.25;8064;CHEMBL171623;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00009332543007969905
2,3-Dideoxyadenosine;MM00318;Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1;WVXRAFOPTSTNLL-NKWVEPMBSA-N;235.25;0.08;20039;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.26;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000005495408738576248
9-Anthroic Acid;MM00612;O=C(O)c1c2ccccc2cc2ccccc12;XGWFJBFNAQHLEF-UHFFFAOYSA-N;222.24;3.69;2201;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;33.11311214825911
Acrivastine;MM00715;Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1;PWACSDKDOHSSQD-IUTFFREVSA-N;348.45;4.02;5284514;CHEMBL1224;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.9810717055349722
5-Aminolevulinic Acid;MM00714;NCC(=O)CCC(=O)O;ZGXJTSGNIOSYLO-UHFFFAOYSA-N;131.13;-0.62;137;CHEMBL601;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.83;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000014791083881682072
1-Naphthoic Acid;MM00592;O=C(O)c1cccc2ccccc12;LNETULKMXZVUST-UHFFFAOYSA-N;172.18;2.54;6847;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.37;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.344228815319922
2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;MM00337;NC(CO)C(=O)NNCc1ccc(O)c(O)c1O;BNQDCRGUHNALGH-UHFFFAOYSA-N;257.25;-1.76;2327;CHEMBL1096979;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000004073802778041122
2-Naphthoic Acid;MM00601;O=C(O)c1ccc2ccccc2c1;UOBYKYZJUGYBDK-UHFFFAOYSA-N;172.18;2.54;7123;114648;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.51188643150958
Bromoacetic Acid;MM00633;O=C(O)CBr;KDPAWGWELVVRCH-UHFFFAOYSA-N;138.95;0.47;6227;CHEMBL60851;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.3;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.05011872336272722
Cefatrizine;MM00719;NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CSC12)c1ccc(O)cc1;UOCJDOLVGGIYIQ-PBFPGSCMSA-N;462.51;0.04;6410758;CHEMBL1095284;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.52;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000030199517204020193
Cephaloglycin;MM00722;CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1;FUBBGQLTSCSAON-PBFPGSCMSA-N;405.43;-0.01;19150;CHEMBL1200971;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000005888436553555884
Cephaloridine;MM00638;O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12;CZTQZXZIADLWOZ-UHFFFAOYSA-O;416.5;1.02;5773;CHEMBL316157;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.41;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000003890451449942805
Daunorubicin;MM00473;COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1;STQGQHZAVUOBTE-UHFFFAOYSA-N;527.53;1.03;30323;CHEMBL178;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.03;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000009332543007969923
Ethylene glycol;MM00360;OCCO;LYCAIKOWRPUZTN-UHFFFAOYSA-N;62.07;-1.03;174;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.77;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00001698243652461746
Iodoacetic Acid;MM00657;O=C(O)CI;JDNTWHVOXJZDSN-UHFFFAOYSA-N;185.95;0.51;5240;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.2;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00630957344480193
Isoxicam;MM00660;Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1;YYUAYBYLJSNDCX-UHFFFAOYSA-N;335.34;1.48;54677972;CHEMBL53292;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.33;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00004677351412871981
4-Methylphenylacetic Acid;MM00611;Cc1ccc(CC(=O)O)cc1;GXXXUZIRGXYDFP-UHFFFAOYSA-N;150.18;1.62;248474;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.28;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.9054607179632472
Netivudine;MM00395;CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O;QLOCVMVCRJOTTM-SDNRWEOFSA-N;282.25;-2.48;55281;CHEMBL1097615;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.69;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000020417379446695316
Nitric Acid;MM00675;O=[N+]([O-])O;GRYLNZFGIOXLOG-UHFFFAOYSA-N;63.01;-0.35;944;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.47;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;29.512092266663856
2-amino-5-phenyl-1,3-oxazol-4-one;MM00402;NC1=NC(=O)C(c2ccccc2)O1;NRNCYVBFPDDJNE-UHFFFAOYSA-N;176.18;0.6;4723;CHEMBL1177;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.45;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000035481338923357534
Phenol Red;MM00405;O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21;BELBBZDIHDAJOR-UHFFFAOYSA-N;354.38;3.11;4766;CHEMBL258921;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.38;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00004168693834703355
Pumafentrine;MM00554;CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21;CVDXFPBVOIERBH-JWQCQUIFSA-N;477.65;4.99;3052763;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.12;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;13.182567385564074
Tolafentrine;MM00574;COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1;FVZJIAUYFDQQKJ-DQEYMECFSA-N;505.64;4.45;65990;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0028840315031266055
N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;MM00583;CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1;PGZRDDYTKFZSFR-ONTIZHBOSA-N;356.51;3.25;105104;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;2.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;245.4708915685031
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;MM00713;Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1;ZXVNMYWKKDOREA-UHFFFAOYSA-N;291.73;2.85;5733;CHEMBL19490;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0034673685045253167
N-Octylmalonic Acid;MM00670;CCCCCCCCC(C(=O)O)C(=O)O;QJGNSTCICFBACB-UHFFFAOYSA-N;216.28;2.52;12972;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.05;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008912509381337459
3,5-Dichlorobenzoic Acid;MM00603;O=C(O)c1cc(Cl)cc(Cl)c1;CXKCZFDUOYMOOP-UHFFFAOYSA-N;191.01;2.69;5811;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.028840315031266057
3-Phenylpropionic Acid;MM00605;O=C(O)CCc1ccccc1;XMIIGOLPHOKFCH-UHFFFAOYSA-N;150.18;1.7;107;CHEMBL851;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.3489628825916535
4-Phenylbutylamine;MM00096;NCCCCc1ccccc1;AGNFWIZBEATIAK-UHFFFAOYSA-N;149.24;1.97;83242;CHEMBL79512;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;24.547089156850298
Aminoguanidine;MM00442;NN=C(N)N;HAMNKKUPIHEESI-UHFFFAOYSA-N;74.09;-1.87;2146;CHEMBL225304;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0006025595860743575
Beclomethasone;MM00335;C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;NBMKJKDGKREAPL-DVTGEIKXSA-N;408.92;2.17;20469;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.42;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000003801893963205613
Cerivastatin;MM00639;COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1;SEERZIQQUAZTOL-UHFFFAOYSA-N;459.56;4.88;446156;CHEMBL1477;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.97;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.010715193052376065
Chlortetracycline;MM00725;CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12;DHPRQBPJLMKORJ-XRNKAMNCSA-N;478.89;0.28;54675777;CHEMBL404520;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.93;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000000011748975549395304
CP-141938;MM00471;COc1ccc(N(C)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1;GZLOIBNBDUHEFY-UHFFFAOYSA-N;403.55;2.67;10363809;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.91;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.012302687708123818
1,2-bis(oxiran-2-yl)ethane-1,2-diol;MM00356;OC(C1CO1)C(O)C1CO1;AAFJXZWCNVJTMK-UHFFFAOYSA-N;146.14;-1.49;31789;CHEMBL3137322;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000001
DPDPE;MM00731;CC1(C)SSC(C)(C)C(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC1C(=O)O;MCMMCRYPQBNCPH-UHFFFAOYSA-N;645.8;1.11;104787;CHEMBL31421;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.89;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000000012882495516931323
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine;MM00492;CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1;NMKSAYKQLCHXDK-UHFFFAOYSA-N;315.46;5.56;3336;CHEMBL254832;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;6;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1000000
Fleroxacin;MM00736;CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1;XBJBPGROQZJDOJ-UHFFFAOYSA-N;369.34;1.7;3357;CHEMBL6273;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.17;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000006760829753919819
Flufenamic Acid;MM00645;O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1;LPEPZBJOKDYZAD-UHFFFAOYSA-N;281.23;4.15;3371;CHEMBL23588;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.64;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.2290867652767773
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;MM00372;COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O;IHFBPDAQLQOCBX-UHFFFAOYSA-N;300.27;2.59;5281628;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000033113112148259076
2-iodoacetamide;MM00376;NC(=O)CI;PGLTVOMIXTUURA-UHFFFAOYSA-N;184.96;-0.09;3727;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.26;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005495408738576248
Isobutyramide;MM00378;CC(C)C(N)=O;WFKAJVHLWXSISD-UHFFFAOYSA-N;87.12;0.13;68424;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.07;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.008511380382023767
Methylurea;MM00389;CNC(N)=O;XGEGHDBEHXKFPX-UHFFFAOYSA-N;74.08;-0.72;11719;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002884031503126606
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol;MM00521;COCC(O)Cn1ccnc1[N+](=O)[O-];OBBCSXFCDPPXOL-UHFFFAOYSA-N;201.18;-0.2;26105;CHEMBL42161;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.76;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000017378008287493764
Naltrindole;MM00527;Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314;WIYUZYBFCWCCQJ-IFKAHUTRSA-N;414.51;3.57;5497186;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.39;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.40738027780411273
Neotrofin;MM00674;O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)[O-])cc1.[K+];MICLTPPSCUXHJT-UHFFFAOYSA-M;365.39;-3.48;23663995;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.21;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000006165950018614809
Oxolinic Acid;MM00677;CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3;KYGZCKSPAKDVKC-UHFFFAOYSA-N;261.23;1.45;4628;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.65;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000022387211385683376
Amylamine;MM00537;CCCCCN;DPBLXKKOBLCELK-UHFFFAOYSA-N;87.17;1.14;8060;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.14;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.3803842646028848
Pramocaine;MM00546;CCCCOc1ccc(OCCCN2CCOCC2)cc1;DQKXQSGTHWVTAD-UHFFFAOYSA-N;293.41;2.97;4886;CHEMBL1198;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.48;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.019951720402016
Propanamide;MM00413;CCC(N)=O;QLNJFJADRCOGBJ-UHFFFAOYSA-N;73.1;-0.12;6578;CHEMBL1235716;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.003090295432513592
Tol-Gly;MM00698;Cc1ccc(C(=O)NCC(=O)O)cc1;NRSCPTLHWVWLLH-UHFFFAOYSA-N;193.2;0.81;97479;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.13;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0007413102413009177
1,2,3,4,5-pentachloro-6-nitrobenzene;MM00416;O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl;LKPLKUMXSAEKID-UHFFFAOYSA-N;295.34;4.86;6720;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.36;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.043651583224016584
1,3-Propanediol;MM00313;OCCCO;YPFDHNVEDLHUCE-UHFFFAOYSA-N;76.1;-0.64;10442;CHEMBL379652;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00003715352290971728
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000047863009232263804
Ammonia;MM00445;N;QGZKDVFQNNGYKY-UHFFFAOYSA-N;17.03;0.16;222;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.51;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0003090295432513592
Pentanamide;MM00403;CCCCC(N)=O;IPWFJLQDVFKJDU-UHFFFAOYSA-N;101.15;0.66;12298;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.97;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.010715193052376065
Heptanoic Acid;MM00653;CCCCCCC(=O)O;MNWFXJYAOYHMED-UHFFFAOYSA-N;130.19;2.04;8094;CHEMBL320358;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.18;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.660693448007596
Hydrofluoric Acid;MM00655;F;KRHYYFGTRYWZRS-UHFFFAOYSA-N;20.01;0.15;14917;CHEMBL1232767;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;1.6595869074375607
Malic Acid;MM00666;O=C(O)CC(O)C(=O)O;BJEPYKJPYRNKOW-UHFFFAOYSA-N;134.09;-1.09;525;CHEMBL1455497;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-8.24;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000005754399373371567
Dextromethorphan;MM00475;COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3;MKXZASYAUGDDCJ-UHFFFAOYSA-N;271.4;3.38;5360696;CHEMBL52440;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;34.673685045253166
Lincomycin;MM00508;CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1;OJMMVQQUTAEWLP-KIDUDLJLSA-N;406.55;-0.86;3000540;CHEMBL1447;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-9.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000000005888436553555884
Ranitidine;MM01053;CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1;VMXUWOKSQNHOCA-UHFFFAOYSA-N;314.41;1.46;5039;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.82;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.01513561248436208
Saquinavir;MM00563;CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1;QWAXKHKRTORLEM-UHFFFAOYSA-N;670.86;3.09;441243;CHEMBL114;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.68;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00002089296130854041
Scopolamine;MM00564;CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21;STECJAGHUSJQJN-USLFZFAMSA-N;303.36;0.92;3000322;CHEMBL569713;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.37;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.04265795188015926
11-Dehydrocorticosterone;MM00315;C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO;FUFLCEKSBBHCMO-KJQYFISQSA-N;344.45;2.87;5311364;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0002951209226666387
Aldosterone;MM00327;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12;PQSUYGKTWSAVDQ-ZVIOFETBSA-N;360.45;1.85;5839;CHEMBL273453;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000019952623149688787
D-Fructose;MM00351;OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O;LKDRXBCSQODPBY-VRPWFDPXSA-N;180.16;-3.22;2723872;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-10.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000034673685045253096
Ketoconazole;MM00506;CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1;XMAYWYJOQHXEEK-UHFFFAOYSA-N;531.44;4.21;3823;CHEMBL157101;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.46;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0034673685045253167
Naringenin;MM00673;O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21;FTVWIRXFELQLPI-UHFFFAOYSA-N;272.26;2.51;439246;CHEMBL9352;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.92;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000012022644346174132
Silibinin;MM00420;COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O;SEBFKMXJBCUCAI-HKTJVKLFSA-N;482.44;2.36;31553;CHEMBL431701;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-11.12;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000007585775750291852
Cefsulodin;MM00720;NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1;SYLKGLMBLAAGSC-UHFFFAOYSA-O;533.56;-0.56;656575;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-13.43;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000000000037153522909717275
CNV97100;MM00727;CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1.O=C(O)C(F)(F)F;URJUNYOPXJPQGS-UHFFFAOYSA-N;459.4;2.61;46781144;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000028840315031266056
Gly-Pro;MM00739;NCC(=O)N1CCCC1C(=O)O;KZNQNBZMBZJQJO-UHFFFAOYSA-N;172.18;-0.98;3013625;CHEMBL80548;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000021379620895022324
Me-ciprofloxacin;MM01307;CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1;TXJIOKSSHCOKKH-UHFFFAOYSA-N;345.37;1.93;465907;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.22;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000060255958607435806
Tol-Gly-Gly-Sar;MM00701;Cc1ccc(C(=O)NCC(=O)NCC(=O)N(C)CC(=O)O)cc1;GPOXNQMQXBXEJG-UHFFFAOYSA-N;321.33;-0.62;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.54;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000028840315031266057
Tol-Ala-Ala-Ala;MM00697;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1;AWXUDMFMJWEFLI-CXQJBGSLSA-N;349.39;0.21;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-5.53;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000002951209226666384
Tol-Ala-Ala;MM00696;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)O)cc1;FBAZKLTYPHRTPD-RGURZIINSA-N;278.31;0.7;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00019054607179632462
Tol-Ala;MM00695;Cc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1;LUQFCOKRPYVJGV-QMMMGPOBSA-N;207.23;1.2;702949;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.01;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.009772372209558112
Tol-Gly-Gly-Gly;MM00700;Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1;OQIOHQJDADAQRO-UHFFFAOYSA-N;307.31;-0.96;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-7.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000011481536214968817
Tol-Gly-Gly;MM00699;Cc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1;GFMIXHRADKOCKD-UHFFFAOYSA-N;250.25;-0.07;1612474;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.67;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000021379620895022323
Tol-Gly-Sar-Gly;MM00703;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)NCC(=O)O)cc1;VDLFQRLCHVTMPD-UHFFFAOYSA-N;321.33;-0.62;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.32;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000000478630092322638
Tol-Gly-Sar;MM00702;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)O)cc1;LKGQGAPFEYAOCE-UHFFFAOYSA-N;264.28;0.27;43356167;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.89;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000012882495516931348
Tol-Sar-Gly-Gly;MM00706;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)NCC(=O)O)cc1;GQINUZIFINBVAM-UHFFFAOYSA-N;321.33;-0.62;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.00000019054607179632483
Tol-Sar-Gly;MM00705;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)O)cc1;JDZZMSKJRWYDMH-UHFFFAOYSA-N;264.28;0.27;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-4.7;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.000019952623149688786
Tol-Sar-Sar-Gly;MM00707;Cc1ccc(C(=O)N(C)CC(=O)N(C)CC(=O)NCC(=O)O)cc1;GQJNIDFZAHXWIX-UHFFFAOYSA-N;335.36;-0.27;;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-6.66;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0000002187761623949552
Tol-Sar;MM00704;Cc1ccc(C(=O)N(C)CC(=O)O)cc1;WKEPQHRTXMIHLM-UHFFFAOYSA-N;207.23;1.15;16777360;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.09;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0008128305161640995
1,6-Hexanediol;MM00009;C[C@@H](O)CC[C@@H](C)O;OHMBHFSEKCCCBW-PHDIDXHHSA-N;118.18;0.53;43078;CHEMBL458616;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-1.88;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.013182567385564075
CNV97103;MM00729;CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C;WPGHZQMHNTXSAF-UHFFFAOYSA-N;387.46;3.09;13326823;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-3.23;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.0005888436553555889
Loratadine;MM00385;CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1;JCCNYMKQOSZNPW-UHFFFAOYSA-N;382.89;4.89;3957;CHEMBL998;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.4;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;2.51188643150958
4-iodo-1,5-dimethyl-2-phenylpyrazol-3-one;MM00377;Cc1c(I)c(=O)n(-c2ccccc2)n1C;ZZOBLCHCPLOXCE-UHFFFAOYSA-N;314.13;2.09;8522;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.72;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;5.248074602497725
Ralimetinib Dimesylate;MM00417;CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O.CS(=O)(=O)O;NARMJPIBAXVUIE-UHFFFAOYSA-N;612.75;4.56;11570805;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;3.0902954325135905
11beta-Hydroxyprogesterone;MM00317;CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C;BFZHCUBIASXHPK-ATWVFEABSA-N;330.47;3.69;101788;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-0.06;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.8709635899560807
2,4-Dibromoestradiol;MM00319;CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2O;UTXNYGUZJLLOSP-UHFFFAOYSA-N;430.18;5.13;266051;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.63;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;4.265795188015927
Hydrochloric Acid;MM00654;Cl;VEXZGXHMUGYJMC-UHFFFAOYSA-N;36.46;0.42;313;;LEC;CPMM;25;0;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;0.94;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;8.709635899560805
Terfenadine;MM00571;CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;GUGOEEXESWIERI-UHFFFAOYSA-N;471.69;6.45;5405;CHEMBL17157;LEC;CPMM;25;;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;1.55;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;35.48133892335755
2-(diethylamino)ethyl 4-aminobenzoate;MM00204;CCN(CC)CCOC(=O)c1ccc(N)cc1;MFDFERRIHVXMIY-UHFFFAOYSA-N;236.32;1.77;4914;CHEMBL569;LEC;CPMM;25;;<ahref=https://permm.phar.umich.edu/target=_blank>PerMMwebserver</a>;;-2.49;Lomize AL, Pogozheva ID.: Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules. J Chem Inf Model, Volume 59 (7), 2019;PerMM;0.003235936569296281
MM475122;MM475122;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2;DEKOYVOWOVJMPM-RLHIPHHXSA-N;560.63;2.98;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.89;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000001288249551693135
MM475123;MM475123;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2;DEKOYVOWOVJMPM-SVBQBFEESA-N;560.63;2.98;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.05;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000891250938133746
MM475124;MM475124;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3C4CCC(C4)C3N(Cc3ccc(F)c(F)c3)C1=O)N2;POXSEBOSMJMBJD-VQXITPLLSA-N;578.62;3.12;135976567;CHEMBL1076409;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.98;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000010471285480508985
MM475125;MM475125;Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)C3C4CCC(C4)C32)ccc1F;KSLLJELXHJQTBA-FACYHLHNSA-N;574.66;3.29;135976571;CHEMBL1076413;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.4;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000003981071705534969
MM475126;MM475126;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3C4CCC(O4)C3N(Cc3ccc(F)cc3)C1=O)N2;VVJGOBZVAYNTLT-ZDWTUXFCSA-N;562.6;2.11;135976582;CHEMBL1076425;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-7.1;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000007943282347242822
MM475127;MM475127;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2;DEKOYVOWOVJMPM-GDZMOAKWSA-N;560.63;2.98;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.7;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000019952623149688787
MM475129;MM475129;Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1;;415.5;0.39;46881272;CHEMBL1077101;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.57;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000002691534803926914
MM475132;MM475132;CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cccc3C)CC1)CC2;FRWMBAREYKAXIM-UHFFFAOYSA-N;537.79;6.72;46882916;CHEMBL1077779;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1116697/target=_blank>CHEMBL1116697</a>;;-4.85;Rotstein DM, Gabriel SD, Makra F, Filonova L, Gleason S, Brotherton-Pleiss C, Setti LQ, Trejo-Martin A, Lee EK, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Weller P, Mau CI.: Spiropiperidine CCR5 antagonists. Bioorg Med Chem Lett, Volume 19 (18), 2009;CACO-2;0.000014125375446227555
MM475133;MM475133;N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1;;414.47;2.98;25062766;CHEMBL1078178;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108561/target=_blank>CHEMBL1108561</a>;;-4.52;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.000030199517204020192
MM475134;MM475134;CCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2;KQLSXCNTMVFPSL-UHFFFAOYSA-N;541.74;4.36;46882948;CHEMBL1078659;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1116697/target=_blank>CHEMBL1116697</a>;;-6.22;Rotstein DM, Gabriel SD, Makra F, Filonova L, Gleason S, Brotherton-Pleiss C, Setti LQ, Trejo-Martin A, Lee EK, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Weller P, Mau CI.: Spiropiperidine CCR5 antagonists. Bioorg Med Chem Lett, Volume 19 (18), 2009;CACO-2;0.0000006025595860743581
MM475135;MM475135;CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1;;487.61;2.49;46882590;CHEMBL1078889;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108561/target=_blank>CHEMBL1108561</a>;;-5.34;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.000004570881896148752
MM474861;MM474861;CC(C)CN(C(=O)c1cccc(Cl)c1Cl)C1CCNC1;;315.24;3.45;11392888;CHEMBL1080787;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112322/target=_blank>CHEMBL1112322</a>;;-4.92;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000012022644346174132
MM475149;MM475149;CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1;HWJLBUCAKPCIRM-UHFFFAOYSA-N;540.75;4.03;25205601;CHEMBL1082487;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.4;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000003981071705534969
MM475150;MM475150;COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1;YKPMNBJYASHWAN-ZCTHSVRISA-N;679.75;6.23;46891474;CHEMBL1082621;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119667/target=_blank>CHEMBL1119667</a>;;-6.52;Zhang N, Ayral-Kaloustian S, Anderson JT, Nguyen T, Das S, Venkatesan AM, Brooijmans N, Lucas J, Yu K, Hollander I, Mallon R.: 5-ureidobenzofuranone indoles as potent and efficacious inhibitors of PI3 kinase-alpha and mTOR for the treatment of breast cancer. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.0000003019951720402019
MM475152;MM475152;Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C)CC3c3ccccc3)CC2)CC1;UAQHXCHBMPJOKD-SANMLTNESA-N;514.67;4.14;46890427;CHEMBL1083126;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.22;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000006025595860743581
MM475153;MM475153;Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.02;18671884;CHEMBL1083189;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.3;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000005011872336272725
MM475154;MM475154;Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N;;455.44;0.76;18671920;CHEMBL1083190;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.13;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000007413102413009177
MM475155;MM475155;COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1;;417.47;-0.25;9802069;CHEMBL1083191;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.55;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000002818382931264455
MM475156;MM475156;CCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1;WWQMRSATUNQSKQ-UHFFFAOYSA-N;554.78;4.28;25205764;CHEMBL1083437;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.4;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000003981071705534969
MM475157;MM475157;O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO;VQLQZMGNGMOMPU-UHFFFAOYSA-N;293.32;1.19;11449246;CHEMBL1083439;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119918/target=_blank>CHEMBL1119918</a>;;-5.51;Wang H, Lim ZY, Zhou Y, Ng M, Lu T, Lee K, Sangthongpitag K, Goh KC, Wang X, Wu X, Khng HH, Goh SK, Ong WC, Bonday Z, Sun ET.: Acylurea connected straight chain hydroxamates as novel histone deacetylase inhibitors: Synthesis, SAR, and in vivo antitumor activity. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.000003090295432513592
MM475158;MM475158;Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.29;9866964;CHEMBL1083499;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-5.86;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000013803842646028838
MM475159;MM475159;Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N;;405.43;-0.12;18671915;CHEMBL1083500;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.26;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000005495408738576248
MM475160;MM475160;Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.02;18671904;CHEMBL1083501;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.04;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000009120108393559096
MM475161;MM475161;Cc1ccc(-c2ccc(C(=O)NC3(C(=O)NC(CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2)cc1;OTCVPAOGBITYCE-LHEWISCISA-N;650.91;6.26;46237825;CHEMBL1083559;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-5.15;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000007079457843841373
MM475162;MM475162;O=C(NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc(-c2ccccc2)cc1;PGRZDFUKUNJXDD-QNGWXLTQSA-N;636.88;5.95;46237957;CHEMBL1083560;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.87;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000013489628825916533
MM475163;MM475163;O=C(NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1;ZXRIWIVIXXWDGK-DHUJRADRSA-N;610.84;5.43;46237960;CHEMBL1083561;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.84;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.00001445439770745928
MM475165;MM475165;O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2cc(Cl)ccc2o1;QXHSKALBSZTNEQ-HKBQPEDESA-N;635.25;5.68;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.86;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000013803842646028839
MM475166;MM475166;COc1ccc2oc(C(=O)NC3(C(=O)NC(CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2c1;MWXNEDJGFIJNMF-HKBQPEDESA-N;630.83;5.04;46238229;CHEMBL1083847;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-5.07;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.00000851138038202376
MM475167;MM475167;Cc1ccc2oc(C(=O)NC3(C(=O)NC(CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)cc2c1;POQVHRORJJLKKH-YTTGMZPUSA-N;614.83;5.34;46238232;CHEMBL1083848;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.52;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000030199517204020192
MM475168;MM475168;O=C(NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2s1;IFLAJVCAIZJOPG-HKBQPEDESA-N;616.87;5.5;46236387;CHEMBL1083849;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.96;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000010964781961431852
MM475169;MM475169;Cc1ccc2cc(C(=O)NC3(C(=O)NC(CCCN4CCN(CC5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1;MYXKMTKFUPOTOZ-YTTGMZPUSA-N;630.9;5.8;11433617;CHEMBL1083850;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.95;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.00001122018454301963
MM475171;MM475171;O=C(NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2o1;FOXUTIZHAYSOSZ-HKBQPEDESA-N;600.8;5.03;46238091;CHEMBL1084765;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120422/target=_blank>CHEMBL1120422</a>;;-4.69;Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.: Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor. J Med Chem, Volume 53 (10), 2010;CACO-2;0.000020417379446695274
MM475172;MM475172;N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;434.41;-0.15;45103523;CHEMBL1084908;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.3;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000005011872336272725
MM473078;MM473078;NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1;JUIXZPWSSOKEIF-UHFFFAOYSA-N;332.41;2.6;46890318;CHEMBL1084970;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120485/target=_blank>CHEMBL1120485</a>;;-4.28;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.00005248074602497723
MM475173;MM475173;CNC(=O)N1CCC(CN2CC(c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)cc(C#N)nc5C)CC4)CC3)C2=O)CC1;JIJRESHTPMIRAN-YTTGMZPUSA-N;654.86;4.56;46890340;CHEMBL1085217;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.15;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000007079457843841374
MM475174;MM475174;Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCOCC4)CC3c3ccccc3)CC2)CC1;CAXOWROVDBCIRL-NDEPHWFRSA-N;560.74;4.21;25206069;CHEMBL1085218;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.22;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000006025595860743581
MM475175;MM475175;COC(=O)N1CCC(CN2CC(c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1;HMSKCYWJITUINI-PMERELPUSA-N;631.82;4.51;25206071;CHEMBL1085219;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.52;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000003019951720402019
MM475176;MM475176;Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCN(S(C)(=O)=O)CC4)CC3c3ccccc3)CC2)CC1;BFXOQLCQTRNAKB-PMERELPUSA-N;651.88;3.7;25206227;CHEMBL1085220;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.7;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.00000019952623149688787
MM475177;MM475177;CNC(=O)N1CCC(CN2CC(c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1;PEYUSKSYYONOAP-PMERELPUSA-N;630.84;4.08;25206397;CHEMBL1085221;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-7;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000001
MM475178;MM475178;COC1CCC(CN2CC(c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1;NJZLCVZALWTNEZ-NAYUSWPISA-N;602.82;5.24;46890341;CHEMBL1085222;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-5.85;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000014125375446227554
MM475179;MM475179;CCOC1CCC(CN2CC(c3ccccc3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)ncnc5C)CC4)CC3)C2=O)CC1;XDWQGHWYCJPLGB-MHDHXZMLSA-N;616.85;5.63;25205923;CHEMBL1085223;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-5.52;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000030199517204020193
MM475180;MM475180;Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCC(O)CC4)CC3c3ccccc3)CC2)CC1;QIFLDOWZTQMVPY-NSGJQZOKSA-N;588.8;4.58;46890342;CHEMBL1085224;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.7;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.00000019952623149688787
MM475181;MM475181;Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)CC3c3ccccc3)CC2)CC1;VCDAYNSEVSLHGF-HKBQPEDESA-N;598.79;4.93;25205767;CHEMBL1085225;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.000001
MM475182;MM475182;Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CCC4CCOCC4)CC3c3ccccc3)CC2)CC1;FGJLSESRUCPLFO-PMERELPUSA-N;588.8;4.85;46890343;CHEMBL1085226;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.1;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000007943282347242822
MM475183;MM475183;Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)CC3c3ccccc3)CC2)CC1;LEIJVPCQIOHXMZ-LJAQVGFWSA-N;574.77;4.46;25205921;CHEMBL1085228;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.3;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000005011872336272725
MM475184;MM475184;Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(C4CCOCC4)CC3c3ccccc3)CC2)CC1;CAWUSVSAJWVLIE-PMERELPUSA-N;584.77;4.69;25206070;CHEMBL1085231;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.000001
MM475185;MM475185;Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCC(O)CC4)CC3c3ccccc3)CC2)CC1;IAGCLSUYXYTYDJ-GFLPGQDNSA-N;612.82;5.06;46890346;CHEMBL1085232;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.4;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000003981071705534969
MM473079;MM473079;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1;MTDWGYRUUAGIEQ-UHFFFAOYSA-N;358.45;2.69;46890319;CHEMBL1085654;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120485/target=_blank>CHEMBL1120485</a>;;-4.47;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000033884415613920276
MM475186;MM475186;Cc1cc(C#N)nc(C)c1C(=O)N1CCC(C)(N2CCC(N3C(=O)N(CC4CCOCC4)CC3c3ccccn3)CC2)CC1;MTYIHUHFILXRRS-SSEXGKCCSA-N;599.78;4.33;46890428;CHEMBL1085721;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-7;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000001
MM475187;MM475187;CCOC1CCC(CN2CC(c3ccccn3)N(C3CCN(C4(C)CCN(C(=O)c5c(C)cc(C#N)nc5C)CC4)CC3)C2=O)CC1;SWLYMHKXSNTLKZ-INJYMACJSA-N;641.86;5.5;46890429;CHEMBL1085722;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6.3;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.0000005011872336272725
MM475188;MM475188;CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(C2(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC2)CC1;QHLYRYUVLUPASE-UHFFFAOYSA-N;564.78;4.5;25205600;CHEMBL1085723;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119778/target=_blank>CHEMBL1119778</a>;;-6;Rotstein DM, Gabriel SD, Manser N, Filonova L, Padilla F, Sankuratri S, Ji C, deRosier A, Dioszegi M, Heilek G, Jekle A, Weller P, Berry P.: Synthesis, SAR and evaluation of [1,4']-bipiperidinyl-4-yl-imidazolidin-2-one derivatives as novel CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.000001
MM475189;MM475189;COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1OC;;447.5;-0.25;18671891;CHEMBL1086402;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.06;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000008709635899560814
MM475190;MM475190;Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCON=C(N)N;;437.5;0.89;9954757;CHEMBL1087037;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.49;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000003235936569296281
MM475191;MM475191;Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;463.54;1.33;9890583;CHEMBL1087038;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.85;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.00000014125375446227555
MM475192;MM475192;CCCC1(C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21;;298.34;3;46889262;CHEMBL1087093;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109067/target=_blank>CHEMBL1109067</a>;;-5.49;LaPorte MG, Draper TL, Miller LE, Blackledge CW, Leister LK, Amparo E, Hussey AR, Young DC, Chunduru SK, Benetatos CA, Rhodes G, Gopalsamy A, Herbertz T, Burns CJ, Condon SM.: The discovery and structure-activity relationships of pyrano[3,4-b]indole based inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.000003235936569296281
MM475194;MM475194;CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1;;415.5;0.3;18671918;CHEMBL1087669;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.54;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.00000028840315031266057
MM475195;MM475195;Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCON=C(N)N;;427.51;0.23;9823849;CHEMBL1087670;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.17;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000006760829753919819
MM475196;MM475196;NC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O;;443.84;0.63;45103723;CHEMBL1088332;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100522/target=_blank>CHEMBL1100522</a>;;-6.3;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000005011872336272725
MM475197;MM475197;CC(C)N(C)C1CCC(N2CC(C)(C)C(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(CS(=O)(=O)c2ccccc2)C1;FMQBTPGTROTRJJ-UICHKGEESA-N;607.74;5.02;46886058;CHEMBL1088930;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104434/target=_blank>CHEMBL1104434</a>;;-5.82;Cherney RJ, Mo R, Meyer DT, Voss ME, Yang MG, Santella JB, Duncia JV, Lo YC, Yang G, Miller PB, Scherle PA, Zhao Q, Mandlekar S, Cvijic ME, Barrish JC, Decicco CP, Carter PH.: gamma-Lactams as glycinamide replacements in cyclohexane-based CC chemokine receptor 2 (CCR2) antagonists. Bioorg Med Chem Lett, Volume 20 (8), 2010;CACO-2;0.0000015135612484362072
MM475198;MM475198;Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O;;434.45;3.87;25052767;CHEMBL1089865;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104506/target=_blank>CHEMBL1104506</a>;;-4.57;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.00002691534803926914
MM475199;MM475199;Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O;OIRDTQYFTABQOQ-UHTZMRCNSA-N;267.25;-1.98;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL942586/target=_blank>CHEMBL942586</a>;;-7.08;Shen W, Kim JS, Kish PE, Zhang J, Mitchell S, Gentry BG, Breitenbach JM, Drach JC, Hilfinger J.: Design and synthesis of vidarabine prodrugs as antiviral agents. Bioorg Med Chem Lett, Volume 19 (3), 2009;CACO-2;0.00000008317637711026709
MM475201;MM475201;CC(C)N(C)C1CCC(N2C(=O)CC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)C(CS(=O)(=O)c2ccccc2)C1;MNJLHCYPHRHQLE-OZTAZYLFSA-N;593.67;3.91;46886061;CHEMBL1090562;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104434/target=_blank>CHEMBL1104434</a>;;-5.66;Cherney RJ, Mo R, Meyer DT, Voss ME, Yang MG, Santella JB, Duncia JV, Lo YC, Yang G, Miller PB, Scherle PA, Zhao Q, Mandlekar S, Cvijic ME, Barrish JC, Decicco CP, Carter PH.: gamma-Lactams as glycinamide replacements in cyclohexane-based CC chemokine receptor 2 (CCR2) antagonists. Bioorg Med Chem Lett, Volume 20 (8), 2010;CACO-2;0.0000021877616239495517
MM475202;MM475202;O=C(NC(CC=Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1;;345.4;4.13;45100499;CHEMBL1090714;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109792/target=_blank>CHEMBL1109792</a>;;-5.53;Dong L, Marakovits J, Hou X, Guo C, Greasley S, Dagostino E, Ferre R, Johnson MC, Kraynov E, Thomson J, Pathak V, Murray BW.: Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett, Volume 20 (7), 2010;CACO-2;0.000002951209226666384
MM475203;MM475203;Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O;;434.45;3.87;25118220;CHEMBL1091199;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104506/target=_blank>CHEMBL1104506</a>;;-4.7;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.000019952623149688786
MM475204;MM475204;Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21;;454.86;4.22;25119291;CHEMBL1091928;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104506/target=_blank>CHEMBL1104506</a>;;-4.6;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.000025118864315095822
MM475208;MM475208;CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2N2CCC(C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1;XPXVRXYTAFCHFC-YFTHUZBXSA-N;639.81;5.5;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104434/target=_blank>CHEMBL1104434</a>;;-5.82;Cherney RJ, Mo R, Meyer DT, Voss ME, Yang MG, Santella JB, Duncia JV, Lo YC, Yang G, Miller PB, Scherle PA, Zhao Q, Mandlekar S, Cvijic ME, Barrish JC, Decicco CP, Carter PH.: gamma-Lactams as glycinamide replacements in cyclohexane-based CC chemokine receptor 2 (CCR2) antagonists. Bioorg Med Chem Lett, Volume 20 (8), 2010;CACO-2;0.0000015135612484362072
MM475212;MM475212;Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)CC2C1;NOQUFNXYRUTQRV-GVAUOCQISA-N;475.64;3.54;46888563;CHEMBL1095517;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-5.89;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.000001288249551693135
MM475213;MM475213;Cc1cc(=O)[nH]c(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)CC2C1;WWQVMNYCPDEQDJ-GVAUOCQISA-N;490.65;3.43;46888564;CHEMBL1095518;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-6.3;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.0000005011872336272725
MM475214;MM475214;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)CC2C1;JZDHTZPWSFVURY-WEWMWRJBSA-N;499.66;4.01;46888565;CHEMBL1095827;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-5.52;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.0000030199517204020193
MM475215;MM475215;Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)CC2C1;KOSURTOZOCPWIN-VJGNERBWSA-N;473.66;4.75;46888453;CHEMBL1096445;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-5.4;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.000003981071705534969
MM475216;MM475216;CC(=O)N1CC(Oc2cccc(F)c2)CC1C(=O)N1CCCN(C2CCC2)CC1;;403.5;2.28;44598902;CHEMBL1096827;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1105788/target=_blank>CHEMBL1105788</a>;;-4.86;Stocking EM, Aluisio L, Atack JR, Bonaventure P, Carruthers NI, Dugovic C, Everson A, Fraser I, Jiang X, Leung P, Lord B, Ly KS, Morton KL, Nepomuceno D, Shah CR, Shelton J, Soyode-Johnson A, Letavic MA.: Novel substituted pyrrolidines are high affinity histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.000013803842646028839
MM475217;MM475217;Cc1ccnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)CC2C1;IWRAPSCFSVGRAI-NXCFDTQHSA-N;474.65;4.14;46888545;CHEMBL1097169;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-5.4;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.000003981071705534969
MM475219;MM475219;COc1cc(C)c(C(=O)N2CC3CN(CCC(NC(=O)C4CCCC4)c4ccccc4)CC3C2)c(C)c1;XAXDOVSBAFYIDI-REUBFRLUSA-N;503.69;4.75;46888526;CHEMBL1097816;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1106477/target=_blank>CHEMBL1106477</a>;;-4.48;Rotstein DM, Melville CR, Padilla F, Cournoyer D, Lee EK, Lemoine R, Petersen AC, Setti LQ, Wanner J, Chen L, Filonova L, Loughhead DG, Manka J, Lin XF, Gleason S, Sankuratri S, Ji C, Derosier A, Dioszegi M, Heilek G, Jekle A, Berry P, Mau CI, Weller P.: Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists. Bioorg Med Chem Lett, Volume 20 (10), 2010;CACO-2;0.000033113112148259076
Saquinavir;MM00563;CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1;QWAXKHKRTORLEM-UHFFFAOYSA-N;670.86;3.09;441243;CHEMBL114;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL944659/target=_blank>CHEMBL944659</a>;;-5.4;Roche D, Greiner J, Aubertin AM, Vierling P.: Synthesis and in vitro biological evaluation of valine-containing prodrugs derived from clinically used HIV-protease inhibitors. Eur J Med Chem, Volume 43 (7), 2008;CACO-2;0.000003981071705534969
MM475226;MM475226;CNCC[C@H](Oc1cccc2ccccc12)c1cccs1;;297.42;4.63;;CHEMBL1175;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-4.82;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000015135612484362071
MM475227;MM475227;Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1;;513.68;5.95;;CHEMBL1201187;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019466/target=_blank>CHEMBL1019466</a>;;-6;Barber CG, Blakemore DC, Chiva JY, Eastwood RL, Middleton DS, Paradowski KA.: 1-Amido-1-phenyl-3-piperidinylbutanes--CCR5 antagonists for the treatment of HIV: part 2. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.000001
MM475228;MM475228;CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1;RNECCXZBIIYSBX-UHFFFAOYSA-N;414.51;3;44348118;CHEMBL121396;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-5.39;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000004073802778041131
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL973474/target=_blank>CHEMBL973474</a>;;-5.12;Ruiz JF, Radics G, Windle H, Serra HO, SimplĂ­cio AL, Kedziora K, Fallon PG, Kelleher DP, Gilmer JF.: Design, synthesis, and pharmacological effects of a cyclization-activated steroid prodrug for colon targeting in inflammatory bowel disease. J Med Chem, Volume 52 (10), 2009;CACO-2;0.000007585775750291836
MM472518;MM472518;CCNc1nc(Cl)nc(NC(C)C)n1;;215.69;1.78;;CHEMBL15063;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.39;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.0000407380277804113
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-6;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000001
Losartan;MM00665;CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;PSIFNNKUMBGKDQ-UHFFFAOYSA-N;422.92;4.27;3961;CHEMBL191;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908920/target=_blank>CHEMBL908920</a>;;-5.94;Cappelli A, Pericot Mohr Gl, Giuliani G, Galeazzi S, Anzini M, Mennuni L, Ferrari F, Makovec F, Kleinrath EM, Langer T, Valoti M, Giorgi G, Vomero S.: Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds. J Med Chem, Volume 49 (22), 2006;CACO-2;0.0000011481536214968817
Losartan;MM00665;CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;PSIFNNKUMBGKDQ-UHFFFAOYSA-N;422.92;4.27;3961;CHEMBL191;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-5.94;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000011481536214968817
MM475311;MM475311;Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;499.6;2.9;11271978;CHEMBL192244;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.8;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000001584893192461114
MM475312;MM475312;CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2o1;;602.71;2.98;514397;CHEMBL193429;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-4.75;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00001778279410038923
MM475313;MM475313;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N)oc2c1;;588.68;2.52;514396;CHEMBL193880;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-5.42;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000003801893963205613
MM475314;MM475314;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N)sc2c1;;604.75;2.99;6320570;CHEMBL194045;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-5;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00001
MM475316;MM475316;CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2s1;;618.78;3.44;6320571;CHEMBL195273;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-4.71;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000019498445997580456
MM475322;MM475322;NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCSC1;;312.44;2.76;23645379;CHEMBL199437;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863903/target=_blank>CHEMBL863903</a>;;-5.34;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000004570881896148752
MM475323;MM475323;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccc(F)cc2)cc1;;337.4;2.88;23645376;CHEMBL199614;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863903/target=_blank>CHEMBL863903</a>;;-5.14;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000007244359600749906
MM475325;MM475325;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccc(F)cc2F)cc1;;355.39;3.02;11595565;CHEMBL199905;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863903/target=_blank>CHEMBL863903</a>;;-5.31;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000004897788193684467
MM475326;MM475326;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccccc2)cc1;;319.41;2.74;16755651;CHEMBL200347;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863903/target=_blank>CHEMBL863903</a>;;-5.58;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.0000026302679918953817
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-7.85;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000014125375446227554
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-7.19;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000006456542290346549
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-7.68;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000020892961308540408
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864126/target=_blank>CHEMBL864126</a>;;-6.62;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000239883291901949
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-6.32;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000478630092322638
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-5.98;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000010471285480508985
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-7.03;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000009332543007969905
MM475340;MM475340;Cn1cc(C#N)c2ccccc21;;156.19;2.05;2307681;CHEMBL205035;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-4.44;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.0000363078054770101
MM475343;MM475343;COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1;;499.66;4.89;11533398;CHEMBL205447;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870775/target=_blank>CHEMBL870775</a>;;-5.05;Ghosh S, Elder A, Guo J, Mani U, Patane M, Carson K, Ye Q, Bennett R, Chi S, Jenkins T, Guan B, Kolbeck R, Smith S, Zhang C, LaRosa G, Jaffee B, Yang H, Eddy P, Lu C, Uttamsingh V, Horlick R, Harriman G, Flynn D.: Design, synthesis, and progress toward optimization of potent small molecule antagonists of CC chemokine receptor 8 (CCR8). J Med Chem, Volume 49 (9), 2006;CACO-2;0.00000891250938133746
MM475363;MM475363;CN(C(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1;;342.4;4.9;11962096;CHEMBL206886;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-4.84;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.00001445439770745928
MM475365;MM475365;NC(=O)c1sc2ncccc2c1N;XZIZYTUIRQMBPN-UHFFFAOYSA-N;193.23;0.98;359052;CHEMBL207012;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-4.89;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000012882495516931348
MM475367;MM475367;NC(=O)c1sc(-c2ccccc2)cc1N;DYRYDYQWWQHRQE-UHFFFAOYSA-N;218.28;2.1;2756534;CHEMBL207028;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-5.03;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000009332543007969906
MM475368;MM475368;NC(=O)c1sc(-c2ccc(F)cc2)cc1N;VRUAXQODZDRLMI-UHFFFAOYSA-N;236.27;2.24;2782903;CHEMBL207071;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-4.71;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000019498445997580456
MM475372;MM475372;CC(C)CC(NC(=S)Nc1ccccc1)C(=O)NC1CCOC1O;DFTOOBKXSNAAPW-ADTLFGHVSA-N;351.47;1.61;9798553;CHEMBL207440;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863675/target=_blank>CHEMBL863675</a>;;-4.84;Shirasaki Y, Nakamura M, Yamaguchi M, Miyashita H, Sakai O, Inoue J.: Exploration of orally available calpain inhibitors 2: peptidyl hemiacetal derivatives. J Med Chem, Volume 49 (13), 2006;CACO-2;0.00001445439770745928
MM475376;MM475376;NC(=O)c1nc(-c2ccccc2)oc1N;UPWLRKVVLBSIPK-UHFFFAOYSA-N;203.2;1.02;11708263;CHEMBL207987;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-5.19;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000006456542290346549
MM475381;MM475381;COc1cnn(C)c(=O)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1;WYHTUAPAMDIATI-INIZCTEOSA-N;476.32;3.19;11340507;CHEMBL208950;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL947948/target=_blank>CHEMBL947948</a>;;-6.89;Gong Y, Kent Barbay J, Kimball ES, Santulli RJ, Carolyn Fisher M, Dyatkin AB, Miskowski TA, Hornby PJ, He W.: Synthesis and SAR of pyridazinone-substituted phenylalanine amide alpha4 integrin antagonists. Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.00000012882495516931348
MM475383;MM475383;CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1;;651.33;7.14;11952815;CHEMBL210151;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853094/target=_blank>CHEMBL853094</a>;;-5.13;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000007413102413009177
MM471804;MM471804;O=C(O)C1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O;SMIZKRHOEQTUGE-LURJTMIESA-N;374.63;2.59;11660780;CHEMBL210597;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868185/target=_blank>CHEMBL868185</a>;;-6.4;Gopalsamy A, Chopra R, Lim K, Ciszewski G, Shi M, Curran KJ, Sukits SF, Svenson K, Bard J, Ellingboe JW, Agarwal A, Krishnamurthy G, Howe AY, Orlowski M, Feld B, O'Connell J, Mansour TS.: Discovery of proline sulfonamides as potent and selective hepatitis C virus NS5b polymerase inhibitors. Evidence for a new NS5b polymerase binding site. J Med Chem, Volume 49 (11), 2006;CACO-2;0.0000003981071705534969
MM475385;MM475385;CC#Cc1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O;;563.48;6.91;11953254;CHEMBL210913;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853094/target=_blank>CHEMBL853094</a>;;-4.7;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000019952623149688786
MM475390;MM475390;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(N)CC(C)C)c1;RZLPZBLBQNNVLZ-YKSBVNFPSA-N;442.05;5.22;16046215;CHEMBL213122;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901398/target=_blank>CHEMBL901398</a>;;-5.74;Tran JA, Jiang W, Tucci FC, Fleck BA, Wen J, Sai Y, Madan A, Chen TK, Markison S, Foster AC, Hoare SR, Marks D, Harman J, Chen CW, Arellano M, Marinkovic D, Bozigian H, Saunders J, Chen C.: Design, synthesis, in vitro, and in vivo characterization of phenylpiperazines and pyridinylpiperazines as potent and selective antagonists of the melanocortin-4 receptor. J Med Chem, Volume 50 (25), 2007;CACO-2;0.0000018197008586099826
MM475396;MM475396;CC(C)c1nnc2ccc(-c3nc[nH]c3-c3cc(F)ccc3F)cn12;;339.35;4.19;23647350;CHEMBL214152;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867927/target=_blank>CHEMBL867927</a>;;-6;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.000001
MM475398;MM475398;CC(C)c1nnc2ccc(-c3cn[nH]c3-c3cc(F)ccc3F)cn12;;339.35;4.19;23647348;CHEMBL214198;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867927/target=_blank>CHEMBL867927</a>;;-5.22;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.000006025595860743581
MM30965;MM30965;COc1ccccc1CC(c1ccccc1)N1CCNCC1;PFTJCYRHNKTTTO-UHFFFAOYSA-N;296.41;2.88;44414722;CHEMBL214335;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120626/target=_blank>CHEMBL1120626</a>;;-4.54;Fray MJ, Fish PV, Allan GA, Bish G, Clarke N, Eccles R, Harrison AC, Le Net JL, Phillips SC, Regan N, Sobry C, Stobie A, Wakenhut F, Westbrook D, Westbrook SL, Whitlock GA.: Second generation N-(1,2-diphenylethyl)piperazines as dual serotonin and noradrenaline reuptake inhibitors: improving metabolic stability and reducing ion channel activity. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000028840315031266056
MM475403;MM475403;CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)n(C)c(=O)c3ccccc23)cc1;UUTPXLIURPXEIR-UHFFFAOYSA-N;466.54;4.88;11974939;CHEMBL216747;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908920/target=_blank>CHEMBL908920</a>;;-7.52;Cappelli A, Pericot Mohr Gl, Giuliani G, Galeazzi S, Anzini M, Mennuni L, Ferrari F, Makovec F, Kleinrath EM, Langer T, Valoti M, Giorgi G, Vomero S.: Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds. J Med Chem, Volume 49 (22), 2006;CACO-2;0.000000030199517204020194
MM475404;MM475404;O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1;;401.22;3.33;11647012;CHEMBL217053;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908269/target=_blank>CHEMBL908269</a>;;-5.06;Ulven T, Receveur JM, Grimstrup M, Rist Ă�, Frimurer TM, Gerlach LO, Mathiesen JM, Kostenis E, Uller L, HĂ¶gberg T.: Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits. J Med Chem, Volume 49 (23), 2006;CACO-2;0.000008709635899560814
MM475405;MM475405;CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)n(C)c(=O)c3ccccc23)cc1;YUDQFUUZTCMUCN-UHFFFAOYSA-N;494.6;5.66;11975059;CHEMBL217659;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908920/target=_blank>CHEMBL908920</a>;;-8;Cappelli A, Pericot Mohr Gl, Giuliani G, Galeazzi S, Anzini M, Mennuni L, Ferrari F, Makovec F, Kleinrath EM, Langer T, Valoti M, Giorgi G, Vomero S.: Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds. J Med Chem, Volume 49 (22), 2006;CACO-2;0.00000001
MM475406;MM475406;CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;495.6;4.3;16105788;CHEMBL218375;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855763/target=_blank>CHEMBL855763</a>;;-4.77;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.00001698243652461746
MM475410;MM475410;CCNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;494.62;3.87;16105889;CHEMBL220701;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855763/target=_blank>CHEMBL855763</a>;;-5.72;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.0000019054607179632483
MM475420;MM475420;O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21;XJJYJNMNYDNXNO-UHFFFAOYSA-N;307.33;3.17;11992146;CHEMBL226471;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL904800/target=_blank>CHEMBL904800</a>;;-5.02;Anderson DR, Meyers MJ, Vernier WF, Mahoney MW, Kurumbail RG, Caspers N, Poda GI, Schindler JF, Reitz DB, Mourey RJ.: Pyrrolopyridine inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2). J Med Chem, Volume 50 (11), 2007;CACO-2;0.000009549925860214369
MM472530;MM472530;COc1nn(CSP(=S)(OC)OC)c(=O)s1;;302.34;1.52;;CHEMBL226651;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.32;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000047863009232263804
MM472525;MM472525;CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1;;352.48;4.45;;CHEMBL226968;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.44;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.0000363078054770101
MM475423;MM475423;O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21;;426.52;4.64;11965389;CHEMBL228605;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887267/target=_blank>CHEMBL887267</a>;;-5.66;Raboisson P, Desjarlais RL, Reed R, Lattanze J, Chaikin M, Manthey CL, Tomczuk BE, MarugĂˇn JJ.: Identification of novel short chain 4-substituted indoles as potent alphavbeta3 antagonist using structure-based drug design. Eur J Med Chem, Volume 42 (3), 2007;CACO-2;0.0000021877616239495517
MM475426;MM475426;NC(N)=NCCCC(NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O;KQTJPESSNDKYIC-SFHVURJKSA-N;434.5;2.91;17753143;CHEMBL230034;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889069/target=_blank>CHEMBL889069</a>;;-6.4;Denonne F, Binet S, Burton M, Collart P, Dipesa A, Ganguly T, Giannaras A, Kumar S, Lewis T, Maounis F, Nicolas JM, Mansley T, Pasau P, Preda D, Stebbins K, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 1: arginine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.0000003981071705534969
MM475428;MM475428;CC(Cc1cccc(CC(=O)NC2Cc3ccccc3C2)c1)NCC(O)c1ccc(O)c(CO)c1;FNEGAPIEQCNGCS-GDJIYFAZSA-N;474.6;2.96;11751851;CHEMBL230381;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889146/target=_blank>CHEMBL889146</a>;;-6;Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R.: The discovery of long acting beta2-adrenoreceptor agonists. Bioorg Med Chem Lett, Volume 17 (14), 2007;CACO-2;0.000001
MM475429;MM475429;CC(Cc1cccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NCC(O)c1ccc(O)c(CO)c1;SKXGMLMLOXYJKI-QUGAMOGWSA-N;534.55;4.16;11444009;CHEMBL230383;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889146/target=_blank>CHEMBL889146</a>;;-5.7;Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R.: The discovery of long acting beta2-adrenoreceptor agonists. Bioorg Med Chem Lett, Volume 17 (14), 2007;CACO-2;0.0000019952623149688787
MM475430;MM475430;CC(Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NCC(O)c1ccc(O)c(CO)c1;AOJZKEWJJYTGIX-QUGAMOGWSA-N;517.45;4.3;11214499;CHEMBL230490;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889146/target=_blank>CHEMBL889146</a>;;-6;Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R.: The discovery of long acting beta2-adrenoreceptor agonists. Bioorg Med Chem Lett, Volume 17 (14), 2007;CACO-2;0.000001
MM475431;MM475431;COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl;;529.06;5.77;54720332;CHEMBL230532;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894278/target=_blank>CHEMBL894278</a>;;-5.52;Li H, Linton A, Tatlock J, Gonzalez J, Borchardt A, Abreo M, Jewell T, Patel L, Drowns M, Ludlum S, Goble M, Yang M, Blazel J, Rahavendran R, Skor H, Shi S, Lewis C, Fuhrman S.: Allosteric inhibitors of hepatitis C polymerase: discovery of potent and orally bioavailable carbon-linked dihydropyrones. J Med Chem, Volume 50 (17), 2007;CACO-2;0.0000030199517204020193
MM475432;MM475432;COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl;;511.02;5.27;54736487;CHEMBL230533;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894278/target=_blank>CHEMBL894278</a>;;-5;Li H, Linton A, Tatlock J, Gonzalez J, Borchardt A, Abreo M, Jewell T, Patel L, Drowns M, Ludlum S, Goble M, Yang M, Blazel J, Rahavendran R, Skor H, Shi S, Lewis C, Fuhrman S.: Allosteric inhibitors of hepatitis C polymerase: discovery of potent and orally bioavailable carbon-linked dihydropyrones. J Med Chem, Volume 50 (17), 2007;CACO-2;0.00001
MM475433;MM475433;CC(Cc1cccc(CC(=O)NCc2cc(Cl)cc(Cl)c2)c1)NCC(O)c1ccc(O)c(CO)c1;RQMJXRIKISIBQH-QUGAMOGWSA-N;517.45;4.3;11168296;CHEMBL230596;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889146/target=_blank>CHEMBL889146</a>;;-6;Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R.: The discovery of long acting beta2-adrenoreceptor agonists. Bioorg Med Chem Lett, Volume 17 (14), 2007;CACO-2;0.000001
MM475434;MM475434;Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;FQLPAFFYSWNCAX-UHFFFAOYSA-N;605.77;3.96;17759748;CHEMBL231662;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-4.81;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000015488166189124828
MM475435;MM475435;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1;;459.51;2.7;54590406;CHEMBL3526474;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-6.05;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000008912509381337459
MM475436;MM475436;COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;BRIVIXLMMUIBJY-UHFFFAOYSA-N;563.68;2.79;17758320;CHEMBL232104;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.96;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000001096478196143185
MM475438;MM475438;CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;OAERLEDUYZOGEV-UHFFFAOYSA-N;577.71;3.18;17758323;CHEMBL232523;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.59;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000025703957827688647
MM475439;MM475439;Cn1cncc1CN1CC(N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;576.7;2.91;17758539;CHEMBL232526;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.7;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00000019952623149688787
MM475440;MM475440;O=C(O)CN1C(=O)C(NC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21;;438.29;3.31;9980551;CHEMBL232627;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889960/target=_blank>CHEMBL889960</a>;;-6.52;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.0000003019951720402019
MM475443;MM475443;O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO;;446.92;1.68;10026604;CHEMBL233035;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889960/target=_blank>CHEMBL889960</a>;;-5.4;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000003981071705534969
MM475452;MM475452;CC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;BBWLVKQTRNHDFL-UHFFFAOYSA-N;547.69;2.57;17758440;CHEMBL233941;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.3;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000005011872336272725
MM475460;MM475460;Cn1cnc(S(=O)(=O)N(CCn2cccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;504.62;2.15;17759285;CHEMBL234578;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.52;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000003019951720402019
MM475461;MM475461;Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;559.57;3.46;17758113;CHEMBL234579;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.15;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000007079457843841374
MM475463;MM475463;O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1;;419.89;1.92;10477191;CHEMBL234951;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889960/target=_blank>CHEMBL889960</a>;;-4.54;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000028840315031266056
MM475494;MM475494;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2;CAJZACFJOXOVAH-UHFFFAOYSA-N;455.47;2.78;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.2;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00000630957344480193
MM475495;MM475495;CC1OC(c2ccc(Cl)cc2)OCC1NC(=O)Cc1ccccc1;;345.83;3.5;44435079;CHEMBL238765;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475496;MM475496;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2;UGOGQLRJKMMHMF-UHFFFAOYSA-N;483.52;3.83;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.77;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00001698243652461746
MM475497;MM475497;CC1OC(C=Cc2ccccc2)OCC1NC(=O)Cc1ccccc1;;337.42;3.19;44435127;CHEMBL238995;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-5.06;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000008709635899560814
MM475498;MM475498;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2;HOBWYNFQYPRIDL-UHFFFAOYSA-N;494.98;3.3;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.47;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000033884415613920276
MM475499;MM475499;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2;UQHQDWYHACOCCN-RUZDIDTESA-N;460.54;2.65;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.72;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000019054607179632483
MM475500;MM475500;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2;ICDYHYNUXPDZEQ-UHFFFAOYSA-N;497.55;4.22;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.77;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00001698243652461746
MM475503;MM475503;O=C(Cc1ccccc1)NC1COC(C=Cc2ccccc2)OC1;;323.39;2.8;44435125;CHEMBL239851;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-5.05;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.00000891250938133746
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL936685/target=_blank>CHEMBL936685</a>;;-6.4;Li LS, Zhou Y, Murphy DE, Stankovic N, Zhao J, Dragovich PS, Bertolini T, Sun Z, Ayida B, Tran CV, Ruebsam F, Webber SE, Shah AM, Tsan M, Showalter RE, Patel R, Lebrun LA, Bartkowski DM, Nolan TG, Norris DA, Kamran R, Brooks J, Sergeeva MV, Kirkovsky L, Zhao Q, Kissinger CR.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.4;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-6.4;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-6.4;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.4;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115404/target=_blank>CHEMBL1115404</a>;;-6.39;Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC.: Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties. Bioorg Med Chem Lett, Volume 19 (21), 2009;CACO-2;0.00000040738027780411303
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050861/target=_blank>CHEMBL1050861</a>;;-5.92;Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, ArnĂ©r ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.: Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis. J Med Chem, Volume 52 (20), 2009;CACO-2;0.0000012022644346174132
MM475505;MM475505;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)C(C)(c1cc(F)cc(F)c1)O2;AHPZPEPKIIZAJI-UHFFFAOYSA-N;512.52;1.9;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.82;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000015135612484362072
MM475509;MM475509;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2;YHWFSBOTUBZNFO-UHFFFAOYSA-N;496.52;2.93;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.29;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000005128613839913648
MM475510;MM475510;C=C(c1ccccc1)C1OCC(N)CO1;;205.26;1.4;44438013;CHEMBL240618;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475512;MM475512;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNS(C)(=O)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2;WAMCIKGNVJZNAS-UHFFFAOYSA-N;532.57;2.34;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.74;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000018197008586099826
MM475515;MM475515;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)OC)C(=O)C(C)(c1cc(F)cc(F)c1)O2;MNEZWRIUOPOINT-UHFFFAOYSA-N;512.52;3.15;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.68;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000020892961308540407
MM475518;MM475518;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCOCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2;FJQHVRLZNOVKOO-UHFFFAOYSA-N;537.49;4.37;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.55;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000002818382931264455
MM475519;MM475519;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2;UERMDDSMFCIPGD-UHFFFAOYSA-N;521.49;5.13;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.05;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00000891250938133746
MM475533;MM475533;CC(C)CC(CCNC(=O)C(C)CCNC(=O)C(CCN)C(C)C)C(=O)O;;385.55;2;23631915;CHEMBL244341;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.59;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000025703957827688646
MM475533;MM475533;CC(C)CC(CCNC(=O)C(C)CCNC(=O)C(CCN)C(C)C)C(=O)O;;385.55;2;23631915;CHEMBL244341;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.47;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003388441561392027
MM475534;MM475534;CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1;;502.7;6.76;16741239;CHEMBL244347;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895732/target=_blank>CHEMBL895732</a>;;-6.55;Baxter EW, Conway KA, Kennis L, Bischoff F, Mercken MH, Winter HL, Reynolds CH, Tounge BA, Luo C, Scott MK, Huang Y, Braeken M, Pieters SM, Berthelot DJ, Masure S, Bruinzeel WD, Jordan AD, Parker MH, Boyd RE, Qu J, Alexander RS, Brenneman DE, Reitz AB.: 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J Med Chem, Volume 50 (18), 2007;CACO-2;0.0000002818382931264455
MM475538;MM475538;CC(CC(=O)O)NC(=O)CC(C)NC(=O)CC(N)CO;;289.33;-1.43;23630623;CHEMBL244542;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.37;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000004265795188015925
MM475538;MM475538;CC(CC(=O)O)NC(=O)CC(C)NC(=O)CC(N)CO;;289.33;-1.43;23630623;CHEMBL244542;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.36;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000043651583224016566
MM475539;MM475539;NCCCCC(CC(=O)NC(CC(=O)O)Cc1ccccc1)NC(=O)CC(N)CO;;422.53;-0.1;23630625;CHEMBL244543;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.51;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003090295432513592
MM475539;MM475539;NCCCCC(CC(=O)NC(CC(=O)O)Cc1ccccc1)NC(=O)CC(N)CO;;422.53;-0.1;23630625;CHEMBL244543;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.43;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003715352290971728
MM475540;MM475540;CC(N)CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)O)Cc1ccccc1;;406.53;0.93;23630621;CHEMBL244544;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.41;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003890451449942805
MM475540;MM475540;CC(N)CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)O)Cc1ccccc1;;406.53;0.93;23630621;CHEMBL244544;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.31;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000048977881936844667
MM475541;MM475541;CC(C)CC(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)C(=O)O;;343.47;0.83;23630627;CHEMBL244545;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.64;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000022908676527677746
MM475541;MM475541;CC(C)CC(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)C(=O)O;;343.47;0.83;23630627;CHEMBL244545;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.62;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000023988329190194897
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.43;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003715352290971728
MM475544;MM475544;CC(C)CC(CC(=O)O)NC(=O)C(C)CN;;230.31;0.59;23630523;CHEMBL244776;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.26;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000005495408738576248
MM475544;MM475544;CC(C)CC(CC(=O)O)NC(=O)C(C)CN;;230.31;0.59;23630523;CHEMBL244776;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.02;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000009549925860214369
MM475545;MM475545;CC(C)CC(CC(=O)O)NC(=O)CC(C)N;;230.31;0.73;23630821;CHEMBL244777;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-6.54;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000028840315031266057
MM475545;MM475545;CC(C)CC(CC(=O)O)NC(=O)CC(C)N;;230.31;0.73;23630821;CHEMBL244777;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-6.21;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.0000006165950018614822
MM475546;MM475546;Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1[nH]c(=O)c(CCCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C;UJIOBODRTCVNNE-UHFFFAOYSA-N;634.82;3.15;10122565;CHEMBL245395;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886598/target=_blank>CHEMBL886598</a>;;-6.07;Koda Y, Shiotani K, Toth I, Tsuda Y, Okada Y, Blanchfield JT.: Comparison of the in vitro apparent permeability and stability of opioid mimetic compounds with that of the native peptide. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000008511380382023759
MM475547;MM475547;Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCc1[nH]c(=O)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C;BRPKWONOOSMJCB-UHFFFAOYSA-N;606.77;2.37;10393901;CHEMBL245396;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886598/target=_blank>CHEMBL886598</a>;;-6.26;Koda Y, Shiotani K, Toth I, Tsuda Y, Okada Y, Blanchfield JT.: Comparison of the in vitro apparent permeability and stability of opioid mimetic compounds with that of the native peptide. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000005495408738576248
MM475548;MM475548;C=C(c1ccccc1)[C@H]1OC[C@H](N)CO1;;205.26;1.4;;CHEMBL245415;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475549;MM475549;COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC;OSJLVSRRJGXCFA-UHFFFAOYSA-N;437.5;2.54;10225063;CHEMBL245649;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886857/target=_blank>CHEMBL886857</a>;;-6.05;Arnold NJ, Arnold R, Beer D, Bhalay G, Collingwood SP, Craig S, Devereux N, Dodds M, Dunstan AR, Fairhurst RA, Farr D, Fullerton JD, Glen A, Gomez S, Haberthuer S, Hatto JD, Howes C, Jones D, Keller TH, Leuenberger B, Moser HE, Muller I, Naef R, Nicklin PA, Sandham DA, Turner KL, Tweed MF, Watson SJ, Zurini M.: Potent and selective xanthine-based inhibitors of phosphodiesterase 5. Bioorg Med Chem Lett, Volume 17 (8), 2007;CACO-2;0.0000008912509381337459
MM475551;MM475551;COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)(C)C)c2cc1OC;JRWLXSPESACIOZ-UHFFFAOYSA-N;437.5;2.63;10113972;CHEMBL245841;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886857/target=_blank>CHEMBL886857</a>;;-4.63;Arnold NJ, Arnold R, Beer D, Bhalay G, Collingwood SP, Craig S, Devereux N, Dodds M, Dunstan AR, Fairhurst RA, Farr D, Fullerton JD, Glen A, Gomez S, Haberthuer S, Hatto JD, Howes C, Jones D, Keller TH, Leuenberger B, Moser HE, Muller I, Naef R, Nicklin PA, Sandham DA, Turner KL, Tweed MF, Watson SJ, Zurini M.: Potent and selective xanthine-based inhibitors of phosphodiesterase 5. Bioorg Med Chem Lett, Volume 17 (8), 2007;CACO-2;0.00002344228815319923
MM475552;MM475552;Cc1c(CN(CCc2ccccn2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C;QBWZPEOEGKGJMR-UHFFFAOYSA-N;563.62;4.65;44440435;CHEMBL245956;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL888299/target=_blank>CHEMBL888299</a>;;-5.85;PĂ©gurier C, Collart P, Danhaive P, Defays S, Gillard M, Gilson F, Kogej T, Pasau P, Van Houtvin N, Van Thuyne M, van Keulen B.: Pyrazolone methylamino piperidine derivatives as novel CCR3 antagonists. Bioorg Med Chem Lett, Volume 17 (15), 2007;CACO-2;0.0000014125375446227554
MM475561;MM475561;COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1;NMTKJEZOWHRAQY-UHFFFAOYSA-N;393.45;2.23;9821924;CHEMBL246470;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886857/target=_blank>CHEMBL886857</a>;;-4.86;Arnold NJ, Arnold R, Beer D, Bhalay G, Collingwood SP, Craig S, Devereux N, Dodds M, Dunstan AR, Fairhurst RA, Farr D, Fullerton JD, Glen A, Gomez S, Haberthuer S, Hatto JD, Howes C, Jones D, Keller TH, Leuenberger B, Moser HE, Muller I, Naef R, Nicklin PA, Sandham DA, Turner KL, Tweed MF, Watson SJ, Zurini M.: Potent and selective xanthine-based inhibitors of phosphodiesterase 5. Bioorg Med Chem Lett, Volume 17 (8), 2007;CACO-2;0.000013803842646028839
MM475564;MM475564;C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1;;345.83;3.5;;CHEMBL246853;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475568;MM475568;COc1cccc(CN(c2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)S(C)(=O)=O)c1;PWASGNSKQZGAOY-UHFFFAOYSA-N;444.3;2.5;44443061;CHEMBL247035;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-5.46;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.000003467368504525317
MM475569;MM475569;COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC;YYABRKAKAPIQDP-UHFFFAOYSA-N;423.47;2.24;10113055;CHEMBL247065;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886857/target=_blank>CHEMBL886857</a>;;-4.5;Arnold NJ, Arnold R, Beer D, Bhalay G, Collingwood SP, Craig S, Devereux N, Dodds M, Dunstan AR, Fairhurst RA, Farr D, Fullerton JD, Glen A, Gomez S, Haberthuer S, Hatto JD, Howes C, Jones D, Keller TH, Leuenberger B, Moser HE, Muller I, Naef R, Nicklin PA, Sandham DA, Turner KL, Tweed MF, Watson SJ, Zurini M.: Potent and selective xanthine-based inhibitors of phosphodiesterase 5. Bioorg Med Chem Lett, Volume 17 (8), 2007;CACO-2;0.000031622776601683795
MM475572;MM475572;C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)C(C)O1;;337.42;3.19;44438159;CHEMBL247259;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-5.05;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.00000891250938133746
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885398/target=_blank>CHEMBL885398</a>;;-5.13;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000007413102413009177
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885399/target=_blank>CHEMBL885399</a>;;-5.22;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000006025595860743581
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885400/target=_blank>CHEMBL885400</a>;;-5.32;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00000478630092322638
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885407/target=_blank>CHEMBL885407</a>;;-6.05;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000008912509381337459
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885420/target=_blank>CHEMBL885420</a>;;-5.75;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000001778279410038923
MM475576;MM475576;Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C;GKXOETCIZGEUHB-UHFFFAOYSA-N;597.08;5.9;44440402;CHEMBL248179;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL888299/target=_blank>CHEMBL888299</a>;;-5.09;PĂ©gurier C, Collart P, Danhaive P, Defays S, Gillard M, Gilson F, Kogej T, Pasau P, Van Houtvin N, Van Thuyne M, van Keulen B.: Pyrazolone methylamino piperidine derivatives as novel CCR3 antagonists. Bioorg Med Chem Lett, Volume 17 (15), 2007;CACO-2;0.000008128305161640995
MM475578;MM475578;CS(=O)(=O)N(Cc1cccc(F)c1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12;GWNYHPWPLXZFSR-UHFFFAOYSA-N;432.26;2.63;44443062;CHEMBL248436;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-5.76;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.0000017378008287493763
MM475579;MM475579;CS(=O)(=O)N(CC1CCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12;SWFKXMNJMPJPOU-UHFFFAOYSA-N;408.26;1.47;44443065;CHEMBL248438;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-5.82;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.0000015135612484362072
MM475580;MM475580;COCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;RPBJCAXNIIFIFD-UHFFFAOYSA-N;382.23;0.94;44443067;CHEMBL248439;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-8;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000001
MM475581;MM475581;CCOCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;QWEWDXWTGWPOGC-UHFFFAOYSA-N;396.25;1.33;44443071;CHEMBL248442;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-5;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00001
MM475582;MM475582;CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12;YFJDLZNHABYACJ-UHFFFAOYSA-N;420.2;2.24;44443073;CHEMBL248443;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-6.39;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000040738027780411303
MM475583;MM475583;COCCN(c1c(Cl)c(C)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;BCDCSJRVBJPNBV-UHFFFAOYSA-N;361.81;0.59;44443075;CHEMBL248444;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-6.85;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000014125375446227555
MM475584;MM475584;COCCN(c1c(C)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;QAEGBUUUKIIAML-UHFFFAOYSA-N;361.81;0.59;44443077;CHEMBL248445;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-8;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000001
MM475585;MM475585;CCc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CCCOC)S(C)(=O)=O)c1Cl;YIKXBWQRHOAYSJ-UHFFFAOYSA-N;389.86;1.23;44443078;CHEMBL248446;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-8;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000001
MM475613;MM475613;CN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)(C)C)c1=O)N2)S(C)(=O)=O;XISZSFJEMVMFNT-UHFFFAOYSA-N;565.7;3.07;136036597;CHEMBL253534;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-8;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00000001
MM475614;MM475614;CC(C)CCn1c(=O)c(=C2Nc3ccccc3S(=O)(=O)N2)c(=O)c2cccn21;MKIYWVGTUYBHQX-UHFFFAOYSA-N;400.46;2.41;24860259;CHEMBL253960;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-4.96;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.000010964781961431852
MM475617;MM475617;N#Cc1ccc(NCc2cccc3cccnc23)c(F)c1CC(=O)NCCON=C(N)N;MEXWAUWKSSBECY-UHFFFAOYSA-N;435.46;1.93;44448740;CHEMBL254353;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-5.77;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000001698243652461746
MM475619;MM475619;CC(C)CCn1nc(CC2CC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;DKHIVVANSNYJCZ-UHFFFAOYSA-N;509.61;1.88;135907844;CHEMBL254755;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.31;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000004897788193684466
MM475620;MM475620;CC(C)CCn1nc(CC2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;AZMJERYDFSFNSJ-UHFFFAOYSA-N;537.66;2.66;135856998;CHEMBL254756;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.07;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000008511380382023759
MM475621;MM475621;Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON=C(N)N)c2F)nc1;;449.44;1.68;44448299;CHEMBL254784;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.7;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.00000019952623149688787
MM475623;MM475623;CC(C)CCn1c(=O)c(=C2Nc3ccc(N(C)S(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2cccn21;YJRVHWRIEFZUAP-UHFFFAOYSA-N;507.59;1.81;24858072;CHEMBL254968;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-5.37;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.000004265795188015926
MM475627;MM475627;CN(c1ccc2c(c1)S(=O)(=O)NC(=c1c(=O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2)S(C)(=O)=O;MMEQHJXFBYSCEV-UHFFFAOYSA-N;545.57;1.95;24858226;CHEMBL255107;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-6.05;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.0000008912509381337459
MM475628;MM475628;O=C(NC1CCOCC1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1;UWFRWYGMHWPIMQ-JKSUJKDBSA-N;462.43;2.58;25138269;CHEMBL255160;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934171/target=_blank>CHEMBL934171</a>;;-7.3;Lu Z, Ott GR, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos J, Duan JJ.: Potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE): discovery of indole, benzofuran, imidazopyridine and pyrazolopyridine P1' substituents. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.00000005011872336272725
MM475633;MM475633;Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;BEMAWHUATSKVDF-LADGPHEKSA-N;506.56;3.2;44455498;CHEMBL256598;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.77;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000001698243652461746
MM475634;MM475634;Cc1cc(COc2ccc(C(=O)NC3COCC3C(=O)NO)cc2)c2ccccc2n1;NASYCHQKVXYGPX-PZJWPPBQSA-N;421.45;2.37;10320002;CHEMBL256621;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000001
MM475635;MM475635;COc1cnn(C)c(=O)c1-c1ccc(CC(CO)NC(=O)c2c(Cl)cccc2Cl)cc1;DSRYWCFQVDZVPR-HNNXBMFYSA-N;462.33;3.1;44454686;CHEMBL256639;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL947948/target=_blank>CHEMBL947948</a>;;-5.6;Gong Y, Kent Barbay J, Kimball ES, Santulli RJ, Carolyn Fisher M, Dyatkin AB, Miskowski TA, Hornby PJ, He W.: Synthesis and SAR of pyridazinone-substituted phenylalanine amide alpha4 integrin antagonists. Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.0000025118864315095823
MM475637;MM475637;Cc1cc(COc2ccc(C(=O)NC3CN(S(C)(=O)=O)CC3C(=O)NO)cc2)c2ccccc2n1;YURFZWNLXFKRFO-RBBKRZOGSA-N;498.56;1.62;10163857;CHEMBL256681;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.52;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000003019951720402019
MM475638;MM475638;COC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;TTZQPUPTVJAEIJ-RBBKRZOGSA-N;478.51;2.42;44455499;CHEMBL256805;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.4;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000003981071705534969
MM475639;MM475639;Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)c1;GHCPCZIUEYRYJT-UHFFFAOYSA-N;436.49;-0.2;15887336;CHEMBL256941;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.15;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000007079457843841374
MM475640;MM475640;CC(C)(C)CCn1nc(C2=CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;RWNCIIKAMWVKLG-UHFFFAOYSA-N;535.65;2.88;136036589;CHEMBL256945;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-7.52;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000000030199517204020194
MM475642;MM475642;CC(C)CCn1nc(C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;AZUZVBMJZJMIEH-UHFFFAOYSA-N;511.63;2.23;135928828;CHEMBL257356;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.24;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000005754399373371567
MM475646;MM475646;Cc1cc(COc2ccc(C(=O)NC3CC(N(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;LSEJNPTVWWYHHK-NGYIFUPDSA-N;462.55;3.07;44455612;CHEMBL257531;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000001
MM475647;MM475647;N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCON=C(N)N;;435.41;1.37;9867609;CHEMBL257543;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.05;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000008912509381337459
MM475648;MM475648;CC(C)CCn1nc(CC(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;PEBFIVIHOBYECP-UHFFFAOYSA-N;525.65;2.52;135907834;CHEMBL257568;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.54;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00000028840315031266057
MM475650;MM475650;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(C3=CCCC3)nn(CCC3CC3)c1=O)N2;CLCXAYCXXFZWQG-UHFFFAOYSA-N;519.61;2.25;136036581;CHEMBL257750;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.23;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000005888436553555884
MM475651;MM475651;CC(C)=Cc1nn(CCC(C)(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O;ODPIHZDAKWIIIO-UHFFFAOYSA-N;523.64;2.74;136036582;CHEMBL257959;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000001
MM475652;MM475652;CC(C)(C)CCn1nc(CC(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;CRDSEKPXMWCCTN-UHFFFAOYSA-N;539.68;2.91;136036595;CHEMBL257960;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.82;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00000015135612484362072
MM475653;MM475653;Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F;;454.46;3.44;11236372;CHEMBL258018;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-5.41;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000003890451449942805
MM475654;MM475654;Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O;YZOVQSYKZPZDRM-QFIPXVFZSA-N;540.38;4.99;44454604;CHEMBL258134;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL947948/target=_blank>CHEMBL947948</a>;;-6.8;Gong Y, Kent Barbay J, Kimball ES, Santulli RJ, Carolyn Fisher M, Dyatkin AB, Miskowski TA, Hornby PJ, He W.: Synthesis and SAR of pyridazinone-substituted phenylalanine amide alpha4 integrin antagonists. Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.0000001584893192461114
MM475655;MM475655;N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCON=C(N)N;;452.41;2.11;11328459;CHEMBL258198;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.15;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000007079457843841374
MM475657;MM475657;CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N;;449.44;1.71;11751278;CHEMBL258225;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.22;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000006025595860743581
MM475659;MM475659;CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;BNKHUPLFRJHZRH-UHFFFAOYSA-N;551.67;3.05;135907915;CHEMBL258459;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL936685/target=_blank>CHEMBL936685</a>;;-7.22;Li LS, Zhou Y, Murphy DE, Stankovic N, Zhao J, Dragovich PS, Bertolini T, Sun Z, Ayida B, Tran CV, Ruebsam F, Webber SE, Shah AM, Tsan M, Showalter RE, Patel R, Lebrun LA, Bartkowski DM, Nolan TG, Norris DA, Kamran R, Brooks J, Sergeeva MV, Kirkovsky L, Zhao Q, Kissinger CR.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00000006025595860743581
MM475660;MM475660;O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1;VUCKSZWMRCSPME-XMMPIXPASA-N;492.31;5.42;24828563;CHEMBL258539;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933474/target=_blank>CHEMBL933474</a>;;-4.97;Alig L, Alsenz J, Andjelkovic M, Bendels S, BĂ©nardeau A, Bleicher K, Bourson A, David-Pierson P, Guba W, Hildbrand S, Kube D, LĂĽbbers T, Mayweg AV, Narquizian R, Neidhart W, Nettekoven M, Plancher JM, Rocha C, Rogers-Evans M, RĂ¶ver S, Schneider G, Taylor S, Waldmeier P.: Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity. J Med Chem, Volume 51 (7), 2008;CACO-2;0.00001071519305237607
MM475661;MM475661;COc1cc2c(cc1OC)CN(Cc1ccc3ccccc3c1)CC2;;333.43;4.42;2838648;CHEMBL259094;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.67;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000021379620895022323
MM475662;MM475662;COc1cc2c(cc1OC)CN(Cc1ccc3cc(O)ccc3c1)CC2;;349.43;4.12;44451766;CHEMBL259095;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.45;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000035481338923357534
MM475663;MM475663;CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;BWKIOYBQMPZRBR-UHFFFAOYSA-N;425.5;3.89;24827770;CHEMBL259114;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-5.75;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.000001778279410038923
Milnacipran;MM16841;CCN(CC)C(=O)C1(c2ccccc2)CC1CN;GJJFMKBJSRMPLA-UHFFFAOYSA-N;246.35;1.77;11622909;CHEMBL259209;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-5.05;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.00000891250938133746
MM475664;MM475664;CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;NEJFAMVNQNXGLG-UHFFFAOYSA-N;425.5;3.89;24828707;CHEMBL259353;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-5.44;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000036307805477010103
MM18934;MM18934;COc1cc2c(cc1OC)CN(CCCC1CCCc3cc(OC)c(OC)cc31)CC2;ILEQWDOJJVJXBN-UHFFFAOYSA-N;425.57;4.98;24945196;CHEMBL259366;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.06;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00008709635899560814
MM19075;MM19075;COc1ccc2c(c1)CCCC2CCCN1CCc2cc(OC)c(OC)cc2C1;HJBMLYTXOFQZDS-UHFFFAOYSA-N;395.54;4.97;24945194;CHEMBL259367;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.08;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00008317637711026709
MM475665;MM475665;COc1cc2c(cc1OC)CN(Cc1cccc(-c3ccccc3)c1)CC2;;359.47;4.93;44451886;CHEMBL259370;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.52;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000030199517204020192
MM18933;MM18933;COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2;HHPVCRYYLOFYGE-UHFFFAOYSA-N;395.54;4.97;44451264;CHEMBL259582;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-5.25;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.000005623413251903491
MM475667;MM475667;COc1cc2c(cc1OC)CN(Cc1ccccc1-c1ccccc1)CC2;;359.47;4.93;44451887;CHEMBL259791;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.67;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000021379620895022323
MM475669;MM475669;COc1cc2c(cc1OC)CN(C(=O)c1ccc3ccccc3c1)CC2;;347.41;4.06;7924764;CHEMBL259949;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.49;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00003235936569296281
MM475045;MM475045;COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1;;333.82;3.46;;CHEMBL260259;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932529/target=_blank>CHEMBL932529</a>;;-4.74;Fish PV, Deur C, Gan X, Greene K, Hoople D, Mackenny M, Para KS, Reeves K, Ryckmans T, Stiff C, Stobie A, Wakenhut F, Whitlock GA.: Design and synthesis of morpholine derivatives. SAR for dual serotonin & noradrenaline reuptake inhibition. Bioorg Med Chem Lett, Volume 18 (8), 2008;CACO-2;0.000018197008586099827
MM475670;MM475670;COc1ccc2cc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2c1;;377.44;4.06;28232208;CHEMBL260321;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.71;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000019498445997580456
MM475671;MM475671;COc1cc2c(cc1OC)CN(C(=O)c1ccc3cc(O)ccc3c1)CC2;;363.41;3.76;44451797;CHEMBL260323;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.6;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000025118864315095822
MM19074;MM19074;COc1ccc2c(c1)CCC=C2CCCN1CCc2cc(OC)c(OC)cc2C1;CIZNGVIPVFMLRQ-UHFFFAOYSA-N;393.53;4.88;24945109;CHEMBL260377;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.39;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0000407380277804113
MM19071;MM19071;COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)=CCC2;NLSOIGZWHUMJEN-UHFFFAOYSA-N;393.53;4.88;24945108;CHEMBL260499;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.21;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00006165950018614822
MM475672;MM475672;COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2;;375.47;4.63;25113688;CHEMBL260505;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.32;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000047863009232263804
MM475673;MM475673;COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(O)cc3)cc1)CC2;;389.45;4.27;44451909;CHEMBL260508;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.55;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00002818382931264455
MM475674;MM475674;COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2;QBMVDXXIQASRIE-QGMBQPNBSA-N;393.53;4.88;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.63;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00002344228815319923
MM475674;MM475674;COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2;QBMVDXXIQASRIE-QGMBQPNBSA-N;393.53;4.88;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.63;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00002344228815319923
MM18932;MM18932;COc1cc2c(cc1OC)CN(CCCC1=CCCc3cc(OC)c(OC)cc31)CC2;BVIGBAHRVHMUBL-UHFFFAOYSA-N;423.55;4.89;24945110;CHEMBL261802;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.17;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00006760829753919819
MM475678;MM475678;CCCCn1c(=O)c2cc(Cl)cnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;TUEKJIBMPXTDMM-UHFFFAOYSA-N;459.94;4.55;24827904;CHEMBL262098;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-4.97;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.00001071519305237607
MM475683;MM475683;COc1cccc2c1CCC/C2=C\CCN1CCCCC1;OQZQEGAAANHHRE-CXUHLZMHSA-N;285.43;4.29;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.23;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00005888436553555884
MM475684;MM475684;CCCCn1c2nc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;KTPNSHNJZAUHMY-UHFFFAOYSA-N;439.52;4.2;24828427;CHEMBL265208;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-5.06;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.000008709635899560814
MM475689;MM475689;CC(C)(C)CCn1nc(C2CC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;BYBUTAGNNSBLGN-UHFFFAOYSA-N;509.61;2.2;136036591;CHEMBL267934;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.02;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000009549925860214369
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL936685/target=_blank>CHEMBL936685</a>;;-5;Li LS, Zhou Y, Murphy DE, Stankovic N, Zhao J, Dragovich PS, Bertolini T, Sun Z, Ayida B, Tran CV, Ruebsam F, Webber SE, Shah AM, Tsan M, Showalter RE, Patel R, Lebrun LA, Bartkowski DM, Nolan TG, Norris DA, Kamran R, Brooks J, Sergeeva MV, Kirkovsky L, Zhao Q, Kissinger CR.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-5;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-5;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-5;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-5;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108561/target=_blank>CHEMBL1108561</a>;;-4.41;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.000038904514499428046
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115404/target=_blank>CHEMBL1115404</a>;;-4.29;Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC.: Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties. Bioorg Med Chem Lett, Volume 19 (21), 2009;CACO-2;0.00005128613839913648
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050861/target=_blank>CHEMBL1050861</a>;;-4.69;Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, ArnĂ©r ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.: Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis. J Med Chem, Volume 52 (20), 2009;CACO-2;0.000020417379446695274
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-4.54;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000028840315031266056
MM475693;MM475693;Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;OYFJDPJIGCMKKI-LADGPHEKSA-N;504.59;3.23;10164205;CHEMBL270606;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.52;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000003019951720402019
MM475694;MM475694;C=CCN1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;CNSXDPYRIAFYKG-LADGPHEKSA-N;460.53;2.84;44455879;CHEMBL270800;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000001
MM475695;MM475695;CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1;KCBXQUWPZNVZIG-VQTJNVASSA-N;450.54;2.86;25138272;CHEMBL270817;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934171/target=_blank>CHEMBL934171</a>;;-5.37;Lu Z, Ott GR, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos J, Duan JJ.: Potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE): discovery of indole, benzofuran, imidazopyridine and pyrazolopyridine P1' substituents. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.000004265795188015926
MM475696;MM475696;Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;SVLPSGKSYVCBRQ-LADGPHEKSA-N;490.56;2.84;44455528;CHEMBL270819;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000001
MM475698;MM475698;Cc1cc(COc2ccc(C(=O)NC3CN(C4CCC4)CC3C(=O)NO)cc2)c2ccccc2n1;NTFMFANVPWIUGQ-UKILVPOCSA-N;474.56;3.21;44455829;CHEMBL271234;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000001
MM475699;MM475699;C#CCN1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;SIICAQVADMFEDB-LADGPHEKSA-N;458.52;2.29;11753905;CHEMBL271235;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.49;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000003235936569296281
MM475701;MM475701;Cc1ccc(N2CCN(C(=O)C3CN(C4CCOCC4)CC3c3ccc(Cl)cc3)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;XJIWJTAALOWWFJ-UKAHRKLESA-N;638.3;4.96;44456222;CHEMBL272538;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946099/target=_blank>CHEMBL946099</a>;;-6.8;Chen C, Jiang W, Tran JA, Tucci FC, Fleck BA, Markison S, Wen J, Madan A, Hoare SR, Foster AC, Marinkovic D, Chen CW, Arellano M, Saunders J.: Identification and characterization of pyrrolidine diastereoisomers as potent functional agonists and antagonists of the human melanocortin-4 receptor. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000001584893192461114
MM475702;MM475702;COc1cnn(C)c(=O)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)c2nn[nH]n2)cc1;FOUDHXTZQKEKBC-INIZCTEOSA-N;500.35;2.99;44454658;CHEMBL272548;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL947948/target=_blank>CHEMBL947948</a>;;-7.7;Gong Y, Kent Barbay J, Kimball ES, Santulli RJ, Carolyn Fisher M, Dyatkin AB, Miskowski TA, Hornby PJ, He W.: Synthesis and SAR of pyridazinone-substituted phenylalanine amide alpha4 integrin antagonists. Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.000000019952623149688786
MM475051;MM475051;CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1;;320.39;4.69;25022704;CHEMBL273208;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933948/target=_blank>CHEMBL933948</a>;;-4.96;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.000010964781961431852
MM475713;MM475713;CC(C)CC(C=O)NC(=O)C(NS(=O)(=O)c1ccc(F)cc1)C(C)C;WSJWUIDLGZAXID-HOCLYGCPSA-N;372.46;1.86;9885817;CHEMBL288365;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863675/target=_blank>CHEMBL863675</a>;;-5.59;Shirasaki Y, Nakamura M, Yamaguchi M, Miyashita H, Sakai O, Inoue J.: Exploration of orally available calpain inhibitors 2: peptidyl hemiacetal derivatives. J Med Chem, Volume 49 (13), 2006;CACO-2;0.0000025703957827688647
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1016134/target=_blank>CHEMBL1016134</a>;;-6.25;Ettari R, Micale N, Schirmeister T, Gelhaus C, Leippe M, Nizi E, Di Francesco ME, Grasso S, ZappalĂ  M.: Novel peptidomimetics containing a vinyl ester moiety as highly potent and selective falcipain-2 inhibitors. J Med Chem, Volume 52 (7), 2009;CACO-2;0.000000562341325190349
MM475729;MM475729;Cc1nc(C(C)C)n(C2CC3CCC(C2)N3CCC(NC(=O)C2CCC(F)(F)CC2)c2ccccc2)n1;;513.68;5.95;49768863;CHEMBL1649912;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019466/target=_blank>CHEMBL1019466</a>;;-4.96;Barber CG, Blakemore DC, Chiva JY, Eastwood RL, Middleton DS, Paradowski KA.: 1-Amido-1-phenyl-3-piperidinylbutanes--CCR5 antagonists for the treatment of HIV: part 2. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.000010964781961431852
MM475733;MM475733;NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1;ZEXLJFNSKAHNFH-SYKYGTKKSA-N;610.72;1.67;5311080;CHEMBL316446;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955665/target=_blank>CHEMBL955665</a>;;-6.35;Koda Y, Del Borgo M, Wessling ST, Lazarus LH, Okada Y, Toth I, Blanchfield JT.: Synthesis and in vitro evaluation of a library of modified endomorphin 1 peptides. Bioorg Med Chem, Volume 16 (11), 2008;CACO-2;0.0000004466835921509635
MM475740;MM475740;NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1;XIJHWXXXIMEHKW-LJWNLINESA-N;571.68;1.19;5311081;CHEMBL333357;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886598/target=_blank>CHEMBL886598</a>;;-7.19;Koda Y, Shiotani K, Toth I, Tsuda Y, Okada Y, Blanchfield JT.: Comparison of the in vitro apparent permeability and stability of opioid mimetic compounds with that of the native peptide. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.00000006456542290346549
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-7.42;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000038018939632056126
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-7.54;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000028840315031266057
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-7.7;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000019952623149688786
MM475790;MM475790;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(NCCN(C)C)sc2c1;;675.87;3.38;509604;CHEMBL371045;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-5.21;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000006165950018614822
MM475791;MM475791;NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCSC1;;330.43;2.9;23645389;CHEMBL371757;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863903/target=_blank>CHEMBL863903</a>;;-4.77;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.00001698243652461746
MM475795;MM475795;CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;493.63;4.47;10391001;CHEMBL374939;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855763/target=_blank>CHEMBL855763</a>;;-4.6;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.000025118864315095822
MM475799;MM475799;Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1;KKWBRQPIXLDPAR-UHFFFAOYSA-N;526.64;5.48;44426290;CHEMBL375671;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887695/target=_blank>CHEMBL887695</a>;;-4.81;Lippa B, Kauffman GS, Arcari J, Kwan T, Chen J, Hungerford W, Bhattacharya S, Zhao X, Williams C, Xiao J, Pustilnik L, Su C, Moyer JD, Ma L, Campbell M, Steyn S.: The discovery of highly selective erbB2 (Her2) inhibitors for the treatment of cancer. Bioorg Med Chem Lett, Volume 17 (11), 2007;CACO-2;0.000015488166189124828
MM475802;MM475802;Cc1cc(C)c2c(N)c(C(N)=O)sc2n1;SDMLKCQDZJOSDN-UHFFFAOYSA-N;221.29;1.59;613528;CHEMBL377085;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-4.87;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000013489628825916533
MM475805;MM475805;NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N;DPUNFIBGNOBPIM-UHFFFAOYSA-N;271.2;2.04;11608743;CHEMBL377928;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865085/target=_blank>CHEMBL865085</a>;;-4.72;Morwick T, Berry A, Brickwood J, Cardozo M, Catron K, DeTuri M, Emeigh J, Homon C, Hrapchak M, Jacober S, Jakes S, Kaplita P, Kelly TA, Ksiazek J, Liuzzi M, Magolda R, Mao C, Marshall D, McNeil D, Prokopowicz A, Sarko C, Scouten E, Sledziona C, Sun S, Watrous J, Wu JP, Cywin CL.: Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem, Volume 49 (10), 2006;CACO-2;0.000019054607179632484
MM475809;MM475809;CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12;;340.33;4.45;9949821;CHEMBL379866;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867927/target=_blank>CHEMBL867927</a>;;-4.37;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.00004265795188015926
MM475810;MM475810;c1ccc2c(-c3ccncc3)c[nH]c2c1;;194.24;3.23;644354;CHEMBL380071;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-4.58;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000026302679918953814
MM475811;MM475811;O=S(=O)(Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1;;349.42;4.03;44410735;CHEMBL380132;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-5.19;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000006456542290346549
MM475812;MM475812;C#Cc1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O;;549.45;6.52;11706629;CHEMBL380214;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853094/target=_blank>CHEMBL853094</a>;;-4.68;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.00002089296130854041
MM475816;MM475816;O=C(NOCc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1;;358.4;4.48;11674857;CHEMBL380639;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-5.19;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000006456542290346549
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-7.27;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000053703179637025324
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-7.17;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000006760829753919818
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-6.96;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000010964781961431852
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864126/target=_blank>CHEMBL864126</a>;;-6.89;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000012882495516931348
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-6.19;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000645654229034655
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-5.98;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000010471285480508985
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-6.85;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000014125375446227555
MM475823;MM475823;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N(C)CCCN(C)C)sc2c1;;703.93;3.79;509668;CHEMBL382110;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-5.7;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000019952623149688787
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864126/target=_blank>CHEMBL864126</a>;;-6.6;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000025118864315095823
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-6.29;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000005128613839913648
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-6.08;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000008317637711026709
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-6.7;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000019952623149688787
MM475829;MM475829;CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(C(F)(F)F)cc1;;684.88;7.51;11952816;CHEMBL383727;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853094/target=_blank>CHEMBL853094</a>;;-4.99;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000010232929922807536
MM475836;MM475836;CC(C)c1nnc2ccc(-c3cnoc3-c3cc(F)ccc3F)cn12;;340.33;4.45;23647349;CHEMBL386033;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867927/target=_blank>CHEMBL867927</a>;;-4.39;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.0000407380277804113
MM472519;MM472519;c1ccc(Nc2ccccc2)cc1;DMBHHRLKUKUOEG-UHFFFAOYSA-N;169.23;3.43;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.4;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000039810717055349695
MM472521;MM472521;CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1;;296.37;3.27;;CHEMBL387744;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.34;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000045708818961487516
MM475839;MM475839;NCCCCC(N)CC(=O)NC(CC(=O)O)Cc1ccccc1;;321.42;1.04;23630521;CHEMBL388214;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.35;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000000044668359215096346
MM475839;MM475839;NCCCCC(N)CC(=O)NC(CC(=O)O)Cc1ccccc1;;321.42;1.04;23630521;CHEMBL388214;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.14;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000007244359600749906
MM472529;MM472529;CC(C)OP(=O)(OC(C)C)SCc1ccccc1;FCOAHACKGGIURQ-UHFFFAOYSA-N;288.35;4.88;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.28;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.00005248074602497723
MM475840;MM475840;CC(CC(=O)O)NC(=S)CC(N)C(C)C;;232.35;1.14;23630525;CHEMBL388427;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-6.41;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.0000003890451449942805
MM475840;MM475840;CC(CC(=O)O)NC(=S)CC(N)C(C)C;;232.35;1.14;23630525;CHEMBL388427;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-6.12;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.0000007585775750291836
MM472531;MM472531;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;;304.35;3.58;;CHEMBL388560;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.32;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000047863009232263804
MM475845;MM475845;CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21;;312.37;3.39;3013096;CHEMBL390282;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109067/target=_blank>CHEMBL1109067</a>;;-4.62;LaPorte MG, Draper TL, Miller LE, Blackledge CW, Leister LK, Amparo E, Hussey AR, Young DC, Chunduru SK, Benetatos CA, Rhodes G, Gopalsamy A, Herbertz T, Burns CJ, Condon SM.: The discovery and structure-activity relationships of pyrano[3,4-b]indole based inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.0000239883291901949
MM475850;MM475850;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2;UQHQDWYHACOCCN-VWLOTQADSA-N;460.54;2.65;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.68;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000020892961308540407
MM475852;MM475852;C[C@@H]1O[C@H](c2ccc(Cl)cc2)OC[C@H]1N;;227.69;2.1;;CHEMBL391607;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.93;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000011748975549395302
MM475861;MM475861;Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;563.69;4.3;17758781;CHEMBL392233;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.64;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000022908676527677747
MM475862;MM475862;CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;KMDYZZOYCZPGES-UHFFFAOYSA-N;605.77;3.81;17758430;CHEMBL392237;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.12;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000007585775750291836
MM475867;MM475867;O=C(Cc1ccccc1)N[C@H]1CO[C@H](/C=C/c2ccccc2)OC1;;323.39;2.8;;CHEMBL392590;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-5.05;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.00000891250938133746
MM475872;MM475872;CCOCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21;IPXPSGDBCIRUBU-UHFFFAOYSA-N;497.55;4.22;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.89;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000012882495516931348
MM475873;MM475873;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2;BZQDCQHUEYPQIB-UHFFFAOYSA-N;469.49;3.17;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00001
MM475874;MM475874;C=C(c1ccccc1)C1OCC(N)C(C)O1;;219.28;1.79;44438014;CHEMBL393300;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475875;MM475875;C=C(c1ccccc1)[C@@H]1OC[C@@H](N)[C@H](C)O1;;219.28;1.79;;CHEMBL393301;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.99;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000010232929922807536
MM475876;MM475876;Cn1cnc(S(=O)(=O)N(Cc2ccccn2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;502.6;2.24;17758219;CHEMBL393326;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.7;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00000019952623149688787
MM475877;MM475877;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2;ONRGYKGRPVMXIR-UHFFFAOYSA-N;528.54;3.67;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.06;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000008709635899560814
MM475878;MM475878;CC(C)CC(NCCN)c1cccc(F)c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1;;592.59;4.65;24180646;CHEMBL393576;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901398/target=_blank>CHEMBL901398</a>;;-5.7;Tran JA, Jiang W, Tucci FC, Fleck BA, Wen J, Sai Y, Madan A, Chen TK, Markison S, Foster AC, Hoare SR, Marks D, Harman J, Chen CW, Arellano M, Marinkovic D, Bozigian H, Saunders J, Chen C.: Design, synthesis, in vitro, and in vivo characterization of phenylpiperazines and pyridinylpiperazines as potent and selective antagonists of the melanocortin-4 receptor. J Med Chem, Volume 50 (25), 2007;CACO-2;0.0000019952623149688787
MM475881;MM475881;Cn1cncc1CN1CC(N(CC2CCN(C(=O)C(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;CELUTJFWLRRYCZ-UHFFFAOYSA-N;589.77;3.59;17757983;CHEMBL394085;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.3;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000005011872336272725
MM475882;MM475882;Cc1noc(C)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1;;517.62;3.11;17758426;CHEMBL394147;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-5.1;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000007943282347242822
MM475894;MM475894;NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21;;402.86;2.06;10476254;CHEMBL395955;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889960/target=_blank>CHEMBL889960</a>;;-4.92;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000012022644346174132
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885398/target=_blank>CHEMBL885398</a>;;-5.78;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000016595869074375596
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885399/target=_blank>CHEMBL885399</a>;;-5.79;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000016218100973589298
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885400/target=_blank>CHEMBL885400</a>;;-5.74;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000018197008586099826
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885398/target=_blank>CHEMBL885398</a>;;-5.64;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000022908676527677747
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885399/target=_blank>CHEMBL885399</a>;;-5.77;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000001698243652461746
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885400/target=_blank>CHEMBL885400</a>;;-5.79;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000016218100973589298
MM475905;MM475905;CC(Cc1cccc(CC(=O)NCc2c(F)cccc2Cl)c1)NCC(O)c1ccc(O)c(CO)c1;NQVMGLYGFGYGNF-QUGAMOGWSA-N;501;3.79;11375488;CHEMBL397216;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889146/target=_blank>CHEMBL889146</a>;;-6;Brown AD, Bunnage ME, Glossop PA, James K, Jones R, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Trevethick M, Webster R.: The discovery of long acting beta2-adrenoreceptor agonists. Bioorg Med Chem Lett, Volume 17 (14), 2007;CACO-2;0.000001
MM475906;MM475906;CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12;;383.45;3.03;11440492;CHEMBL397237;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL893610/target=_blank>CHEMBL893610</a>;;-5.61;Hunt F, Austin C, Austin R, Bonnert R, Cage P, Christie J, Christie M, Dixon C, Hill S, Jewell R, Martin I, Robinson D, Willis P.: SAR studies on thiazolo[4,5-d]pyrimidine based CXCR2 antagonists involving a novel tandem displacement reaction. Bioorg Med Chem Lett, Volume 17 (10), 2007;CACO-2;0.0000024547089156850284
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896856/target=_blank>CHEMBL896856</a>;;-7.55;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000002818382931264455
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896857/target=_blank>CHEMBL896857</a>;;-7.48;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000003311311214825908
MM475909;MM475909;O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1;;433.92;2.17;10094429;CHEMBL397688;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889960/target=_blank>CHEMBL889960</a>;;-4.77;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.00001698243652461746
MM475911;MM475911;CC1OC(c2ccc(Cl)cc2)OCC1N;;227.69;2.1;44438006;CHEMBL398078;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923278/target=_blank>CHEMBL923278</a>;;-4.92;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000012022644346174132
MM475912;MM475912;O=C(O)COc1ccc(Cl)cc1C1CCCCCC1;;282.77;4.24;11514705;CHEMBL398126;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL888200/target=_blank>CHEMBL888200</a>;;-5.08;Sandham DA, Aldcroft C, Baettig U, Barker L, Beer D, Bhalay G, Brown Z, Dubois G, Budd D, Bidlake L, Campbell E, Cox B, Everatt B, Harrison D, Leblanc CJ, Manini J, Profit R, Stringer R, Thompson KS, Turner KL, Tweed MF, Walker C, Watson SJ, Whitebread S, Willis J, Williams G, Wilson C.: 2-Cycloalkyl phenoxyacetic acid CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 17 (15), 2007;CACO-2;0.00000831763771102671
MM475913;MM475913;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2;OJPCZEDCYHLAEY-UHFFFAOYSA-N;496.52;2.93;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-5.85;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.0000014125375446227554
MM475915;MM475915;CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21;YSDAMWLCNDERLC-UHFFFAOYSA-N;496.52;2.93;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.68;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00002089296130854041
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988136/target=_blank>CHEMBL988136</a>;;-4.33;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00004677351412871981
MM475918;MM475918;CCOCCOCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;ILSICJGDEGZBHX-UHFFFAOYSA-N;440.31;1.34;44443066;CHEMBL399274;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-6.01;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.000000977237220955811
MM475919;MM475919;COCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;HCVVJCJMDGFGMO-UHFFFAOYSA-N;396.25;1.33;44443069;CHEMBL399275;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-5.69;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.0000020417379446695273
MM475923;MM475923;COCCCN(c1cc(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;WNWRXBNCDMTPAX-UHFFFAOYSA-N;361.81;0.67;44443074;CHEMBL399700;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-8;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000001
MM475924;MM475924;CC(C)C(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;DEHIYUGCSWNGFV-UHFFFAOYSA-N;575.74;3.2;17757982;CHEMBL399827;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.3;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000005011872336272725
MM475927;MM475927;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2;WPAPODFGOZXFLG-UHFFFAOYSA-N;385.47;2.41;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.72;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.000019054607179632484
MM475929;MM475929;CCOCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O;GBHJMZUFJRCQDB-UHFFFAOYSA-N;410.28;1.72;44443072;CHEMBL400508;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887327/target=_blank>CHEMBL887327</a>;;-6.36;Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K.: N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain. Bioorg Med Chem Lett, Volume 17 (16), 2007;CACO-2;0.00000043651583224016567
MM475934;MM475934;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c1=O;;551.67;2.68;135907978;CHEMBL401595;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.7;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00000019952623149688787
MM475934;MM475934;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c1=O;;551.67;2.68;135907978;CHEMBL401595;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-6.7;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00000019952623149688787
MM475936;MM475936;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;;537.65;2.47;135566425;CHEMBL401825;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL936685/target=_blank>CHEMBL936685</a>;;-7.8;Li LS, Zhou Y, Murphy DE, Stankovic N, Zhao J, Dragovich PS, Bertolini T, Sun Z, Ayida B, Tran CV, Ruebsam F, Webber SE, Shah AM, Tsan M, Showalter RE, Patel R, Lebrun LA, Bartkowski DM, Nolan TG, Norris DA, Kamran R, Brooks J, Sergeeva MV, Kirkovsky L, Zhao Q, Kissinger CR.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000000015848931924611143
MM475936;MM475936;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;;537.65;2.47;135566425;CHEMBL401825;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-7.7;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000000019952623149688786
MM475936;MM475936;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;;537.65;2.47;135566425;CHEMBL401825;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-7.52;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.000000030199517204020194
MM475936;MM475936;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;;537.65;2.47;135566425;CHEMBL401825;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-7.7;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000000019952623149688786
MM475938;MM475938;Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1;;478.56;3.6;135399782;CHEMBL401931;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-5.89;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000001288249551693135
MM475938;MM475938;Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c2O)s1;;478.56;3.6;135399782;CHEMBL401931;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-5.89;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000001288249551693135
MM475939;MM475939;CC(C)(C)Cc1nn(CCC2CC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O;JDTMXJSWZGMLDD-UHFFFAOYSA-N;523.64;2.27;135907862;CHEMBL401951;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL935710/target=_blank>CHEMBL935710</a>;;-6.15;Sergeeva MV, Zhou Y, Bartkowski DM, Nolan TG, Norris DA, Okamoto E, Kirkovsky L, Kamran R, Lebrun LA, Tsan M, Patel R, Shah AM, Lardy M, Gobbi A, Li LS, Zhao J, Bertolini T, Stankovic N, Sun Z, Murphy DE, Webber SE, Dragovich PS.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones: Part 4. Optimization of DMPK properties. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000007079457843841374
MM475940;MM475940;CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2cccn21;;493.57;1.59;46937047;CHEMBL401974;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-6.7;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.00000019952623149688787
MM475940;MM475940;CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2cccn21;;493.57;1.59;46937047;CHEMBL401974;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-6.7;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00000019952623149688787
MM475941;MM475941;CC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;DIZGMOHGYCJEBO-JTHBVZDNSA-N;462.51;2.2;44455553;CHEMBL401979;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.00000019952623149688787
MM475945;MM475945;O=C(NC1CCOCC1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1;SXDMGWZDRWQMPS-DLBZAZTESA-N;462.43;2.58;25022681;CHEMBL402393;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934171/target=_blank>CHEMBL934171</a>;;-5.74;Lu Z, Ott GR, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos J, Duan JJ.: Potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE): discovery of indole, benzofuran, imidazopyridine and pyrazolopyridine P1' substituents. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.0000018197008586099826
MM475948;MM475948;Cc1cc(COc2ccc(C(=O)NC3CCCC3C(=O)NO)cc2)c2ccccc2n1;;419.48;3.53;10387351;CHEMBL402746;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.22;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000006025595860743581
MM475952;MM475952;N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCON=C(N)N;;470.4;2.25;11351875;CHEMBL403310;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.3;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000005011872336272725
MM475953;MM475953;N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCON=C(N)N;;468.87;2.63;11225163;CHEMBL403359;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-6.1;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000007943282347242822
MM475954;MM475954;Cc1cc(COc2ccc(C(=O)NC3CN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;GIYCAHCPFIZYMQ-LADGPHEKSA-N;462.55;3.07;10276473;CHEMBL403401;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.89;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000001288249551693135
Chembl403441;MM468380;CCOc1ccccc1CC(c1ccccc1)N1CCNCC1;CVFBVSUFNWOPLD-LJQANCHMSA-N;310.44;3.27;16043230;CHEMBL403441;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120626/target=_blank>CHEMBL1120626</a>;;-4.48;Fray MJ, Fish PV, Allan GA, Bish G, Clarke N, Eccles R, Harrison AC, Le Net JL, Phillips SC, Regan N, Sobry C, Stobie A, Wakenhut F, Westbrook D, Westbrook SL, Whitlock GA.: Second generation N-(1,2-diphenylethyl)piperazines as dual serotonin and noradrenaline reuptake inhibitors: improving metabolic stability and reducing ion channel activity. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000033113112148259076
MM475957;MM475957;CC(C)(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2cccn21;FCKKBGLFVWWSIL-UHFFFAOYSA-N;507.59;2.18;24860261;CHEMBL403650;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-6.15;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.0000007079457843841374
MM475960;MM475960;N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCON=C(N)N;;434.42;1.97;11293438;CHEMBL404025;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934697/target=_blank>CHEMBL934697</a>;;-5.96;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000001096478196143185
MM475962;MM475962;CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(=O)(=O)C4CC4)cc3S(=O)(=O)N2)c(=O)c2cccn21;PKDHYLKVSMYIBX-UHFFFAOYSA-N;519.61;2.32;24858229;CHEMBL404096;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-6.1;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.0000007943282347242822
MM475963;MM475963;C=C(C)CN1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;JJARNQDLIPGYKD-UKILVPOCSA-N;474.56;3.23;44455858;CHEMBL404162;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.01;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000009772372209558111
MM475965;MM475965;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=c1c(=O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2;;531.55;1.93;24858075;CHEMBL404663;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927015/target=_blank>CHEMBL927015</a>;;-7;Ruebsam F, Webber SE, Tran MT, Tran CV, Murphy DE, Zhao J, Dragovich PS, Kim SH, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (12), 2008;CACO-2;0.0000001
MM475965;MM475965;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=c1c(=O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2;;531.55;1.93;24858075;CHEMBL404663;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-7;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000001
MM475965;MM475965;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)NC(=c1c(=O)c3cccn3n(Cc3ccc(F)cc3)c1=O)N2;;531.55;1.93;24858075;CHEMBL404663;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-7;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000001
MM19072;MM19072;COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)CCC2;CRXITWCKFZMSFG-UHFFFAOYSA-N;395.54;4.97;24945195;CHEMBL405372;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.34;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.000045708818961487516
MM475967;MM475967;COc1ccc2c(c1)/C(=C/CCN1CCc3cc(OC)c(OC)cc3C1)CCC2;;393.53;4.88;;CHEMBL405448;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-3.78;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00016595869074375615
MM475968;MM475968;COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccccc3)cc1)CC2;;359.47;4.93;1067853;CHEMBL405615;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.11;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00007762471166286911
MM475969;MM475969;COc1ccc2cc(CN3CCc4cc(OC)c(OC)cc4C3)ccc2c1;;363.46;4.42;44451743;CHEMBL406088;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.63;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00002344228815319923
MM18929;MM18929;COc1cc2c(cc1OC)CN(CCC=C1CCCCC1)CC2;NERQQHBBXMVPQY-UHFFFAOYSA-N;315.46;4.34;44451249;CHEMBL408993;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.11;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00007762471166286911
MM475974;MM475974;CCCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1;PNNHQGDWIIUMFS-UHFFFAOYSA-N;424.51;4.82;24828568;CHEMBL410325;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-5.25;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.000005623413251903491
MM475976;MM475976;CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1;;674.72;8.25;9917862;CHEMBL410414;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897206/target=_blank>CHEMBL897206</a>;;-6.05;Li J, Bronk BS, Dirlam JP, Blize AE, Bertinato P, Jaynes BH, Hickman A, Miskell C, Pillai UA, Tibbitts JS, Haven ML, Kolosko NL, Barry CJ, Manion TB.: In vitro and in vivo profile of 5-[(4'-trifluoromethyl-biphenyl-2-carbonyl)-amino]-1H-indole-2-carboxylic acid benzylmethyl carbamoylamide (dirlotapide), a novel potent MTP inhibitor for obesity. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000008912509381337459
MM475976;MM475976;CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1;;674.72;8.25;9917862;CHEMBL410414;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897248/target=_blank>CHEMBL897248</a>;;-6.22;Li J, Bronk BS, Dirlam JP, Blize AE, Bertinato P, Jaynes BH, Hickman A, Miskell C, Pillai UA, Tibbitts JS, Haven ML, Kolosko NL, Barry CJ, Manion TB.: In vitro and in vivo profile of 5-[(4'-trifluoromethyl-biphenyl-2-carbonyl)-amino]-1H-indole-2-carboxylic acid benzylmethyl carbamoylamide (dirlotapide), a novel potent MTP inhibitor for obesity. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000006025595860743581
MM475976;MM475976;CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1;;674.72;8.25;9917862;CHEMBL410414;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897341/target=_blank>CHEMBL897341</a>;;-6.4;Li J, Bronk BS, Dirlam JP, Blize AE, Bertinato P, Jaynes BH, Hickman A, Miskell C, Pillai UA, Tibbitts JS, Haven ML, Kolosko NL, Barry CJ, Manion TB.: In vitro and in vivo profile of 5-[(4'-trifluoromethyl-biphenyl-2-carbonyl)-amino]-1H-indole-2-carboxylic acid benzylmethyl carbamoylamide (dirlotapide), a novel potent MTP inhibitor for obesity. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000003981071705534969
MM18931;MM18931;COc1cc2c(cc1OC)CN(CCCC1=CCCc3c(OC)cccc31)CC2;BKLBMMUVHQYDCN-UHFFFAOYSA-N;393.53;4.88;24945105;CHEMBL415560;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.8;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00001584893192461114
MM475993;MM475993;Cn1cc(C#N)c2ccc(NC(=O)NOCc3ccccc3)cc21;;320.35;3.3;44410595;CHEMBL426498;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870726/target=_blank>CHEMBL870726</a>;;-4.71;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000019498445997580456
MM475998;MM475998;Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;501.62;2.81;17758316;CHEMBL428712;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-4.91;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00001230268770812381
MM476002;MM476002;CCC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1;UPFFGPDGKQDRRF-UHFFFAOYSA-N;561.71;2.96;17757981;CHEMBL429443;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.3;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000005011872336272725
MM476004;MM476004;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2;NAJFOBIBNBUZAN-UHFFFAOYSA-N;483.52;3.56;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.97;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00001071519305237607
MM476005;MM476005;Cc1cc(COc2ccc(C(=O)NC3CN(C)CC3C(=O)NO)cc2)c2ccccc2n1;MUYREESVDCFSSL-RBBKRZOGSA-N;434.5;2.29;10296608;CHEMBL429589;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.7;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.00000019952623149688787
MM476006;MM476006;CCc1nn2ccccc2c1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1;ITVUSPVMUHFUQB-AZUAARDMSA-N;422.49;2.13;25138270;CHEMBL429674;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934171/target=_blank>CHEMBL934171</a>;;-5.96;Lu Z, Ott GR, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos J, Duan JJ.: Potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE): discovery of indole, benzofuran, imidazopyridine and pyrazolopyridine P1' substituents. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.000001096478196143185
MM476011;MM476011;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(NCCN3CCCC3)sc2c1;;701.91;3.91;509608;CHEMBL436082;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836786/target=_blank>CHEMBL836786</a>;;-5.46;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000003467368504525317
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864126/target=_blank>CHEMBL864126</a>;;-6.7;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000019952623149688787
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864127/target=_blank>CHEMBL864127</a>;;-6.4;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000003981071705534969
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864131/target=_blank>CHEMBL864131</a>;;-6.29;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000005128613839913648
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865285/target=_blank>CHEMBL865285</a>;;-7.02;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000009549925860214369
MM476013;MM476013;CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1;;576.14;5.72;11563243;CHEMBL436753;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870775/target=_blank>CHEMBL870775</a>;;-4.6;Ghosh S, Elder A, Guo J, Mani U, Patane M, Carson K, Ye Q, Bennett R, Chi S, Jenkins T, Guan B, Kolbeck R, Smith S, Zhang C, LaRosa G, Jaffee B, Yang H, Eddy P, Lu C, Uttamsingh V, Horlick R, Harriman G, Flynn D.: Design, synthesis, and progress toward optimization of potent small molecule antagonists of CC chemokine receptor 8 (CCR8). J Med Chem, Volume 49 (9), 2006;CACO-2;0.000025118864315095822
MM476022;MM476022;O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1;;436.95;3.77;11453391;CHEMBL437908;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL912962/target=_blank>CHEMBL912962</a>;;-4.64;Allison BD, Phuong VK, McAtee LC, Rosen M, Morton M, Prendergast C, Barrett T, Lagaud G, Freedman J, Li L, Wu X, Venkatesan H, Pippel M, Woods C, Rizzolio MC, Hack M, Hoey K, Deng X, King C, Shankley NP, Rabinowitz MH.: Identification and optimization of anthranilic sulfonamides as novel, selective cholecystokinin-2 receptor antagonists. J Med Chem, Volume 49 (21), 2006;CACO-2;0.00002290867652767775
MM476024;MM476024;Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCNC(=O)C(N)Cc1c(C)cc(O)cc1C;XNDDFGCHFYFKSW-UHFFFAOYSA-N;470.61;1.78;22600542;CHEMBL438136;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886598/target=_blank>CHEMBL886598</a>;;-6.86;Koda Y, Shiotani K, Toth I, Tsuda Y, Okada Y, Blanchfield JT.: Comparison of the in vitro apparent permeability and stability of opioid mimetic compounds with that of the native peptide. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000001380384264602884
MM476026;MM476026;COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2;;373.45;4.57;1966976;CHEMBL438729;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.22;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000060255958607435806
MM476028;MM476028;Cc1cc(COc2ccc(C(=O)NC3CN(Cc4ccco4)CC3C(=O)NO)cc2)c2ccccc2n1;LBCLZTXMMZKWOQ-AZGAKELHSA-N;500.56;3.45;44455783;CHEMBL439066;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-5.96;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000001096478196143185
MM476033;MM476033;Cc1cc(COc2ccc(C(=O)NC3CN(CC(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;QFAVBCHJZGCQGB-UKILVPOCSA-N;476.58;3.31;44455880;CHEMBL441901;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930649/target=_blank>CHEMBL930649</a>;;-6.52;Ott GR, Asakawa N, Lu Z, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Traskos JM, Decicco CP, Duan JJ.: Alpha,beta-cyclic-beta-benzamido hydroxamic acids: novel templates for the design, synthesis, and evaluation of selective inhibitors of TNF-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000003019951720402019
MM476037;MM476037;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3ccccc3)nc2c1;QMIKWBVYFVNXEF-VOWYLFBBSA-N;686.83;4.37;11296925;CHEMBL442986;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-5.42;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000003801893963205613
MM476040;MM476040;CCSc1ccc(C(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1;VYPVPVGKTHZWSY-JGCGQSQUSA-N;634.89;4.82;44577893;CHEMBL444253;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-6.22;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000006025595860743581
MM476041;MM476041;COc1cccc(C=CC(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1;OKBAFCQNMCNFRD-YETSWHHASA-N;630.83;4.12;44577903;CHEMBL444289;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.85;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000014125375446227554
MM476042;MM476042;O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;378.22;2.68;25158453;CHEMBL444433;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-4.4;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.000039810717055349695
MM472936;MM472936;CCCCc1ccc(C(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1;NUEAGESSSAENGD-MGBGTMOVSA-N;631.86;4.45;44577896;CHEMBL445493;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-4.75;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00001778279410038923
MM476046;MM476046;CSc1ccc(C=CC(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1;VGEWWRRLVWLZAP-JMRYHUDMSA-N;646.9;4.83;44577908;CHEMBL445730;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.33;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000004677351412871981
MM476047;MM476047;O=C(C=Cc1cccc(F)c1)NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1;KKZRKZNMXQNBRI-AVUDXHPJSA-N;618.79;4.25;44577898;CHEMBL446086;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.68;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000020892961308540407
MM476049;MM476049;O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1;OSJROQUTACPGAR-UHFFFAOYSA-N;449.43;3.04;11719337;CHEMBL446545;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997026/target=_blank>CHEMBL997026</a>;;-5.82;Cheung WS, Calvo RR, Tounge BA, Zhang SP, Stone DR, Brandt MR, Hutchinson T, Flores CM, Player MR.: Discovery of piperidine carboxamide TRPV1 antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000015135612484362072
MM476050;MM476050;Cc1ccccc1C=CC(=O)NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1;AHBIKCVHRSENAB-QXORNKNPSA-N;614.83;4.42;44577905;CHEMBL446604;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-6.1;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000007943282347242822
MM476053;MM476053;O=C(O)[C@@H]1Cc2ccccc2CN1;;177.2;0.79;;CHEMBL447576;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046166/target=_blank>CHEMBL1046166</a>;;-5.05;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.00000891250938133746
MM476053;MM476053;O=C(O)[C@@H]1Cc2ccccc2CN1;;177.2;0.79;;CHEMBL447576;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046168/target=_blank>CHEMBL1046168</a>;;-5.63;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.0000023442288153199226
MM476058;MM476058;Cc1c(-c2cccc(OCCCCC(=O)O)c2)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F;MEXADSOJSYPZRE-MHZLTWQESA-N;613.61;5.53;44587393;CHEMBL449468;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL995205/target=_blank>CHEMBL995205</a>;;-7;Regan CF, Guo Z, Chen Y, Huang CQ, Chen M, Jiang W, Rueter JK, Coon T, Chen C, Saunders J, Brown MS, Betz SF, Struthers RS, Yang C, Wen J, Madan A, Zhu YF.: Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000001
MM476060;MM476060;Cc1cccc(C=CC(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1;YXAJZLPBUIOCEH-YETSWHHASA-N;614.83;4.42;44577906;CHEMBL451374;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.68;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000020892961308540407
MM476062;MM476062;CNC(Cn1c(=O)c(-c2cccc(OCCCCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1;PCOIOMHQQCRCRU-SANMLTNESA-N;645.63;5.93;21036878;CHEMBL451916;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL995205/target=_blank>CHEMBL995205</a>;;-5.92;Regan CF, Guo Z, Chen Y, Huang CQ, Chen M, Jiang W, Rueter JK, Coon T, Chen C, Saunders J, Brown MS, Betz SF, Struthers RS, Yang C, Wen J, Madan A, Zhu YF.: Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000012022644346174132
MM476063;MM476063;O=C(C=Cc1ccc(Cl)cc1)NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1;DGRSZZUQODVHRP-AYOQVULOSA-N;635.25;4.76;44577901;CHEMBL452960;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.55;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000002818382931264455
MM476065;MM476065;Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(CC(N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F;VUFHHJKMMITIBF-VWLOTQADSA-N;631.6;5.66;11365653;CHEMBL454774;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL995205/target=_blank>CHEMBL995205</a>;;-7;Regan CF, Guo Z, Chen Y, Huang CQ, Chen M, Jiang W, Rueter JK, Coon T, Chen C, Saunders J, Brown MS, Betz SF, Struthers RS, Yang C, Wen J, Madan A, Zhu YF.: Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000001
MM476067;MM476067;COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1;LETIREDJFXZCNR-UHFFFAOYSA-N;534.64;3.14;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.7;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000019952623149688787
MM476068;MM476068;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;NKZVGAIIVIHTCD-UHFFFAOYSA-N;536.66;3.29;54728257;CHEMBL456104;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-7.92;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00000001202264434617413
MM476069;MM476069;CC(C)CCn1nc(-c2ccccc2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;PQKZAMZNEBXXRF-UHFFFAOYSA-N;530.63;3.23;54728263;CHEMBL456132;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-7.72;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000000019054607179632482
MM476070;MM476070;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1;DCIYDOCFGAWFEH-UHFFFAOYSA-N;501.59;2.55;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.05;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.00000891250938133746
MM476071;MM476071;COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1;MQGZRCWHRHRCSR-UHFFFAOYSA-N;483.57;3.32;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-4.86;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000013803842646028839
MM476078;MM476078;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1;VJOHYLCQRVQUEC-UHFFFAOYSA-N;459.55;2.78;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-6.3;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000005011872336272725
MM476079;MM476079;COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1;GLBZSOQDAOLMGC-UHFFFAOYSA-N;539.59;4.71;24764449;CHEMBL460472;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL985584/target=_blank>CHEMBL985584</a>;;-4.49;Liu L, Siegmund A, Xi N, Kaplan-Lefko P, Rex K, Chen A, Lin J, Moriguchi J, Berry L, Huang L, Teffera Y, Yang Y, Zhang Y, Bellon SF, Lee M, Shimanovich R, Bak A, Dominguez C, Norman MH, Harmange JC, Dussault I, Kim TS.: Discovery of a potent, selective, and orally bioavailable c-Met inhibitor: 1-(2-hydroxy-2-methylpropyl)-N-(5-(7-methoxyquinolin-4-yloxy)pyridin-2-yl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide (AMG 458). J Med Chem, Volume 51 (13), 2008;CACO-2;0.00003235936569296281
MM476080;MM476080;Cn1cnc(S(=O)(=O)N(Cc2cccc(-n3cccc3)c2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;566.69;3.64;44566101;CHEMBL460522;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967838/target=_blank>CHEMBL967838</a>;;-6.7;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00000019952623149688787
MM476081;MM476081;CNCC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1;GXPIFAHKQNGNSM-UHFFFAOYSA-N;470.5;4.35;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.59;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000025703957827688647
MM476082;MM476082;COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1;VNHRSGCBTKUBAX-UHFFFAOYSA-N;510.56;5.23;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.15;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000007079457843841373
MM476083;MM476083;NC(=O)C1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)CC1C(=O)NO;ZVRPHGZPZLMEPV-PIKZIKFNSA-N;485.52;4.16;25138228;CHEMBL461220;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1002004/target=_blank>CHEMBL1002004</a>;;-6.52;Mazzola RD, Zhu Z, Sinning L, McKittrick B, Lavey B, Spitler J, Kozlowski J, Neng-Yang S, Zhou G, Guo Z, Orth P, Madison V, Sun J, Lundell D, Niu X.: Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket. Bioorg Med Chem Lett, Volume 18 (21), 2008;CACO-2;0.0000003019951720402019
MM476084;MM476084;COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1;;484.52;4.7;10345230;CHEMBL461297;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.07;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.00000851138038202376
MM476085;MM476085;COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN(C)C)CC5)cc4)C(=O)C32)cc1;JCWCHQSJMSXHAQ-UHFFFAOYSA-N;496.63;2.89;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-6.1;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000007943282347242822
MM476089;MM476089;O=C(Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1)OCc1ccccc1;;454.31;5.5;25157288;CHEMBL466313;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-5.77;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.000001698243652461746
MM476090;MM476090;O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1;;437.86;4.99;25157578;CHEMBL466314;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-6.1;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000007943282347242822
MM476091;MM476091;O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2c1;;411.77;3.05;25159237;CHEMBL466674;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-4.37;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.00004265795188015926
MM476092;MM476092;O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;454.31;4.77;25155343;CHEMBL466720;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-5.82;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000015135612484362072
MM476093;MM476093;O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;379.2;2.08;44574733;CHEMBL467091;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-5.03;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.000009332543007969906
MM476101;MM476101;CNCC1(c2ccc(N3CCc4c(C(N)=O)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1;GXFDTYKWAIFLIR-UHFFFAOYSA-N;445.52;2.43;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-7;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000001
MM476102;MM476102;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc32)=C(O)C1C(C)(C)C;;404.53;3.68;135428568;CHEMBL469457;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945416/target=_blank>CHEMBL945416</a>;;-5;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.00001
MM476103;MM476103;CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1;;570.06;3.29;135874105;CHEMBL469881;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945416/target=_blank>CHEMBL945416</a>;;-7;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.0000001
MM476104;MM476104;C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;MGQRODBGBVCRHA-FZMZJTMJSA-N;282.38;2.3;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.78;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000016595869074375598
MM476105;MM476105;C=CCN(C(=O)[C@@]1(c2cccs2)C[C@H]1CN)C1CC1;OZOIMHBDGJFSOJ-NHYWBVRUSA-N;276.41;2.14;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.75;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.00001778279410038923
MM476106;MM476106;CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN;GJJFMKBJSRMPLA-ZFWWWQNUSA-N;246.35;1.77;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-5.29;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000005128613839913648
MM476107;MM476107;C=CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;VXBRIAOTINONRK-FZMZJTMJSA-N;264.39;2;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.86;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000013803842646028839
MM476108;MM476108;NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1;ASCGGWXVCATSKL-YOEHRIQHSA-N;298.41;2.51;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-5.08;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.00000831763771102671
MM476109;MM476109;COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1;ZDHSUHHKRRWGLY-UHFFFAOYSA-N;521.54;5.34;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-5.15;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000007079457843841373
MM476111;MM476111;CCCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O;ISXFTRWXVQNDLR-OINPDUSQSA-N;751.93;3.13;44586706;CHEMBL471806;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955665/target=_blank>CHEMBL955665</a>;;-5.45;Koda Y, Del Borgo M, Wessling ST, Lazarus LH, Okada Y, Toth I, Blanchfield JT.: Synthesis and in vitro evaluation of a library of modified endomorphin 1 peptides. Bioorg Med Chem, Volume 16 (11), 2008;CACO-2;0.000003548133892335753
MM476112;MM476112;C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;DBDIPFBJGDKNIO-FZMZJTMJSA-N;262.38;1.45;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.69;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000020417379446695274
Dofetilide;MM16908;CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1;IXTMWRCNAAVVAI-UHFFFAOYSA-N;441.58;1.98;71329;CHEMBL473;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889311/target=_blank>CHEMBL889311</a>;;-4.8;Singleton DH, Boyd H, Steidl-Nichols JV, Deacon M, Groot MJ, Price D, Nettleton DO, Wallace NK, Troutman MD, Williams C, Boyd JG.: Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel. J Med Chem, Volume 50 (13), 2007;CACO-2;0.00001584893192461114
MM476113;MM476113;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCCC3N(Cc3ccc(F)cc3)C1=O)N2;KMSYAEIZBCDWRW-PKOBYXMFSA-N;548.62;3.12;135955692;CHEMBL473464;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6.17;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000006760829753919819
MM476114;MM476114;Nc1ncnc2c1ncn2C1OC(COC(=O)C(N)Cc2ccccc2)C(O)C1O;IMSXVJLTCFJFIR-PMSSTTEUSA-N;414.42;-0.86;44572005;CHEMBL474055;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL942586/target=_blank>CHEMBL942586</a>;;-6.18;Shen W, Kim JS, Kish PE, Zhang J, Mitchell S, Gentry BG, Breitenbach JM, Drach JC, Hilfinger J.: Design and synthesis of vidarabine prodrugs as antiviral agents. Bioorg Med Chem Lett, Volume 19 (3), 2009;CACO-2;0.0000006606934480075964
MM476115;MM476115;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)c(F)c3)C1=O)N2;FUYGFKRYXHLTKS-KBXCAEBGSA-N;552.58;2.87;136117779;CHEMBL474681;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6.08;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000008317637711026709
MM476116;MM476116;CC(C)C(N)C(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O;BMEANLWXFGBEDK-UDTSGEQISA-N;366.38;-1.45;24770516;CHEMBL475035;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL942586/target=_blank>CHEMBL942586</a>;;-6.22;Shen W, Kim JS, Kish PE, Zhang J, Mitchell S, Gentry BG, Breitenbach JM, Drach JC, Hilfinger J.: Design and synthesis of vidarabine prodrugs as antiviral agents. Bioorg Med Chem Lett, Volume 19 (3), 2009;CACO-2;0.0000006025595860743581
MM476120;MM476120;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2;YDSARQVEDLUCKQ-UHFFFAOYSA-N;562.65;3.51;135955970;CHEMBL476270;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6.02;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000009549925860214369
MM476121;MM476121;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCC21;FMBGSDDLWWWFEX-UHFFFAOYSA-N;510.64;2.83;135955933;CHEMBL476271;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-5.38;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000004168693834703355
MM476123;MM476123;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)cc3)C1=O)N2;PAEBVIJMNXTTAT-FUHWJXTLSA-N;534.59;2.73;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-5.8;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000001584893192461114
MM476124;MM476124;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3)C1=O)N2;;534.59;2.54;135955914;CHEMBL477014;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6.06;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000008709635899560814
MM476124;MM476124;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3)C1=O)N2;;534.59;2.54;135955914;CHEMBL477014;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.8;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000001584893192461114
MM476124;MM476124;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3N(Cc3ccc(F)cc3)C1=O)N2;;534.59;2.54;135955914;CHEMBL477014;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041711/target=_blank>CHEMBL1041711</a>;;-5.8;Ellis DA, Blazel JK, Tran CV, Ruebsam F, Murphy DE, Li LS, Zhao J, Zhou Y, McGuire HM, Xiang AX, Webber SE, Zhao Q, Han Q, Kissinger CR, Lardy M, Gobbi A, Showalter RE, Shah AM, Tsan M, Patel RA, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (21), 2009;CACO-2;0.000001584893192461114
MM476127;MM476127;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCC21;QTDPGMAKDPBABE-UHFFFAOYSA-N;524.67;3.22;135955949;CHEMBL477948;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-5.51;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000003090295432513592
MM475118;MM475118;CCOC(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;324.42;3.67;24962988;CHEMBL478834;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993585/target=_blank>CHEMBL993585</a>;;-4.57;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;CACO-2;0.00002691534803926914
MM473730;MM473730;CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1;PYZFRRVBPNGCBX-SECBINFHSA-N;311.86;2.48;11358855;CHEMBL480558;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL999315/target=_blank>CHEMBL999315</a>;;-4.3;Mayer SC, Kreft AF, Harrison B, Abou-Gharbia M, Antane M, Aschmies S, Atchison K, Chlenov M, Cole DC, Comery T, Diamantidis G, Ellingboe J, Fan K, Galante R, Gonzales C, Ho DM, Hoke ME, Hu Y, Huryn D, Jain U, Jin M, Kremer K, Kubrak D, Lin M, Lu P, Magolda R, Martone R, Moore W, Oganesian A, Pangalos MN, Porte A, Reinhart P, Resnick L, Riddell DR, Sonnenberg-Reines J, Stock JR, Sun SC, Wagner E, Wang T, Woller K, Xu Z, Zaleska MM, Zeldis J, Zhang M, Zhou H, Jacobsen JS.: Discovery of begacestat, a Notch-1-sparing gamma-secretase inhibitor for the treatment of Alzheimer's disease. J Med Chem, Volume 51 (23), 2008;CACO-2;0.00005011872336272725
MM473730;MM473730;CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1;PYZFRRVBPNGCBX-SECBINFHSA-N;311.86;2.48;11358855;CHEMBL480558;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111684/target=_blank>CHEMBL1111684</a>;;-4.3;Kreft AF, Martone R, Porte A.: Recent advances in the identification of gamma-secretase inhibitors to clinically test the Abeta oligomer hypothesis of Alzheimer's disease. J Med Chem, Volume 52 (20), 2009;CACO-2;0.00005011872336272725
MM476133;MM476133;CC(CC(=O)O)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1;;357.8;3.46;44591702;CHEMBL484341;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL984190/target=_blank>CHEMBL984190</a>;;-6.52;Humphries PS, Lafontaine JA, Agree CS, Alexander D, Chen P, Do QQ, Li LY, Lunney EA, Rajapakse RJ, Siegel K, Timofeevski SL, Wang T, Wilhite DM.: Synthesis and SAR of 4-substituted-2-aminopyrimidines as novel c-Jun N-terminal kinase (JNK) inhibitors. Bioorg Med Chem Lett, Volume 19 (8), 2009;CACO-2;0.0000003019951720402019
MM476137;MM476137;CCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cc2ccccc2o1;;377.44;4.84;44244518;CHEMBL485328;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL994688/target=_blank>CHEMBL994688</a>;;-4.92;Humphries PS, Benbow JW, Bonin PD, Boyer D, Doran SD, Frisbie RK, Piotrowski DW, Balan G, Bechle BM, Conn EL, Dirico KJ, Oliver RM, Soeller WC, Southers JA, Yang X.: Synthesis and SAR of 1,2,3,4-tetrahydroisoquinolin-1-ones as novel G-protein-coupled receptor 40 (GPR40) antagonists. Bioorg Med Chem Lett, Volume 19 (9), 2009;CACO-2;0.000012022644346174132
MM476138;MM476138;COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F;MHSIRMSFRHMBDY-UHFFFAOYSA-N;355.37;3.05;25138076;CHEMBL486745;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL950432/target=_blank>CHEMBL950432</a>;;-4.59;Zhang X, Tellew JE, Luo Z, Moorjani M, Lin E, Lanier MC, Chen Y, Williams JP, Saunders J, Lechner SM, Markison S, Joswig T, Petroski R, Piercey J, Kargo W, Malany S, Santos M, Gross RS, Wen J, Jalali K, O'Brien Z, Stotz CE, Crespo MI, DĂ­az JL, Slee DH.: Lead optimization of 4-acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines as A2A adenosine receptor antagonists for the treatment of Parkinson's disease. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000025703957827688645
MM476139;MM476139;COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1;XGFRRYAZOMJDQL-UHFFFAOYSA-N;367.41;2.92;25138077;CHEMBL487569;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL950432/target=_blank>CHEMBL950432</a>;;-5.62;Zhang X, Tellew JE, Luo Z, Moorjani M, Lin E, Lanier MC, Chen Y, Williams JP, Saunders J, Lechner SM, Markison S, Joswig T, Petroski R, Piercey J, Kargo W, Malany S, Santos M, Gross RS, Wen J, Jalali K, O'Brien Z, Stotz CE, Crespo MI, DĂ­az JL, Slee DH.: Lead optimization of 4-acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines as A2A adenosine receptor antagonists for the treatment of Parkinson's disease. J Med Chem, Volume 51 (22), 2008;CACO-2;0.0000023988329190194897
MM476148;MM476148;CN1CCCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1;;338.41;2.38;24811794;CHEMBL493937;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL960099/target=_blank>CHEMBL960099</a>;;-5.56;Qian K, Wang L, Cywin CL, Farmer BT, Hickey E, Homon C, Jakes S, Kashem MA, Lee G, Leonard S, Li J, Magboo R, Mao W, Pack E, Peng C, Prokopowicz A, Welzel M, Wolak J, Morwick T.: Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode. J Med Chem, Volume 52 (7), 2009;CACO-2;0.000002754228703338169
MM476149;MM476149;COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I;PAYROHWFGZADBR-UHFFFAOYSA-N;474.3;2.35;24883277;CHEMBL494161;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1017982/target=_blank>CHEMBL1017982</a>;;-5.03;Jahangir A, Alam M, Carter DS, Dillon MP, Bois DJ, Ford AP, Gever JR, Lin C, Wagner PJ, Zhai Y, Zira J.: Identification and SAR of novel diaminopyrimidines. Part 2: The discovery of RO-51, a potent and selective, dual P2X(3)/P2X(2/3) antagonist for the treatment of pain. Bioorg Med Chem Lett, Volume 19 (6), 2009;CACO-2;0.000009332543007969906
MM476151;MM476151;Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1;;431.54;3.24;25129829;CHEMBL494270;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1025676/target=_blank>CHEMBL1025676</a>;;-6.52;Herberich B, Cao GQ, Chakrabarti PP, Falsey JR, Pettus L, Rzasa RM, Reed AB, Reichelt A, Sham K, Thaman M, Wurz RP, Xu S, Zhang D, Hsieh F, Lee MR, Syed R, Li V, Grosfeld D, Plant MH, Henkle B, Sherman L, Middleton S, Wong LM, Tasker AS.: Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J Med Chem, Volume 51 (20), 2008;CACO-2;0.0000003019951720402019
MM476152;MM476152;Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1;;388.47;3.33;25129830;CHEMBL494272;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1025676/target=_blank>CHEMBL1025676</a>;;-4.98;Herberich B, Cao GQ, Chakrabarti PP, Falsey JR, Pettus L, Rzasa RM, Reed AB, Reichelt A, Sham K, Thaman M, Wurz RP, Xu S, Zhang D, Hsieh F, Lee MR, Syed R, Li V, Grosfeld D, Plant MH, Henkle B, Sherman L, Middleton S, Wong LM, Tasker AS.: Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J Med Chem, Volume 51 (20), 2008;CACO-2;0.000010471285480508985
MM476157;MM476157;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCCN3N(Cc3ccc(F)cc3)C1=O)N2;UWHLIQKODYRVHR-UHFFFAOYSA-N;549.61;2.33;135923000;CHEMBL496325;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-7;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000001
MM476158;MM476158;Cc1cc(Cn2c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c(O)c3cc(F)ccc32)ccc1F;;480.49;4.54;54735545;CHEMBL496600;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008282/target=_blank>CHEMBL1008282</a>;;-6.3;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.0000005011872336272725
MM476162;MM476162;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1;;466.47;4.23;54735542;CHEMBL497206;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008282/target=_blank>CHEMBL1008282</a>;;-6.22;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.0000006025595860743581
MM476163;MM476163;CN(c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCN3N(CCC(C)(C)C)C1=O)N2)S(C)(=O)=O;LKFUDBIQCHYGLB-UHFFFAOYSA-N;525.65;2.07;135923014;CHEMBL497360;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-5.7;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000019952623149688787
MM476164;MM476164;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2(C)CCCN12;ACOGLHDMMGUBOE-UHFFFAOYSA-N;525.65;2.43;135923002;CHEMBL497361;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.22;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000006025595860743581
MM476165;MM476165;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCN21;BQPZAFXWOOYNCK-UHFFFAOYSA-N;525.65;2.43;135923001;CHEMBL497362;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.51;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.0000003090295432513592
MM476166;MM476166;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1;;426.47;3.84;54735533;CHEMBL497422;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008282/target=_blank>CHEMBL1008282</a>;;-6.22;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.0000006025595860743581
MM476167;MM476167;CC(C)(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21;IFOIHAHIQJSCGH-UHFFFAOYSA-N;506.61;2.81;54728266;CHEMBL497491;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-6.52;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000003019951720402019
MM476170;MM476170;Cc1ccc(-c2nn(Cc3ccccc3)c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c2O)s1;HFCBLGLYMIRSDK-UHFFFAOYSA-N;477.57;4.23;54728269;CHEMBL498308;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-6.52;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.0000003019951720402019
MM476171;MM476171;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCN3N(Cc3ccc(F)cc3)C1=O)N2;UBNPIDCXPURCPQ-UHFFFAOYSA-N;535.58;1.94;135923013;CHEMBL498375;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.7;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.00000019952623149688787
MM476172;MM476172;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCN21;;511.63;2.04;135874116;CHEMBL498376;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.36;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.00000043651583224016567
MM476172;MM476172;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCN21;;511.63;2.04;135874116;CHEMBL498376;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6.36;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.00000043651583224016567
MM476174;MM476174;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-n3ccc(C(C)C)n3)nc2c1C;YOUAQFKLUWJMGK-ZEIZKYAPSA-N;732.9;4.32;44562436;CHEMBL499299;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-4.82;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000015135612484362071
MM476176;MM476176;C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O;BQXDWZQXORQBLV-HNFUVXBTSA-N;798.9;5.82;44545705;CHEMBL500759;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1004175/target=_blank>CHEMBL1004175</a>;;-6.7;Sheng XC, Pyun HJ, Chaudhary K, Wang J, Doerffler E, Fleury M, McMurtrie D, Chen X, Delaney WE, Kim CU.: Discovery of novel phosphonate derivatives as hepatitis C virus NS3 protease inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.00000019952623149688787
MM476178;MM476178;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1;SQRWDJFVRRUGCD-PEYMYBIGSA-N;735.93;4.95;11262689;CHEMBL501625;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-4.89;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000012882495516931348
MM476180;MM476180;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C;JTZZSQYMACOLNN-VDWJNHBNSA-N;749.96;5.25;24873435;CHEMBL501849;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-5.08;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.00000831763771102671
MM476183;MM476183;Cc1nc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(OCc3ccccc3)cc2F)c(C)o1;CFUGIIBOYXFYRK-YTTGMZPUSA-N;581.64;7.17;42630815;CHEMBL502455;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972372/target=_blank>CHEMBL972372</a>;;-4.96;McGowan D, Nyanguile O, Cummings MD, Vendeville S, Vandyck K, Van den Broeck W, Boutton CW, De Bondt H, Quirynen L, Amssoms K, Bonfanti JF, Last S, Rombauts K, Tahri A, Hu L, Delouvroy F, Vermeiren K, Vandercruyssen G, Van der Helm L, Cleiren E, Mostmans W, Lory P, Pille G, Van Emelen K, Fanning G, Pauwels F, Lin TI, Simmen K, Raboisson P.: 1,5-Benzodiazepine inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (9), 2009;CACO-2;0.000010964781961431852
MM476184;MM476184;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl;FSFUVODFJRFRKJ-INIBMZLISA-N;770.37;5.6;44562435;CHEMBL502719;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-5.24;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000005754399373371567
MM476186;MM476186;CCCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(N)=O;IMYCMDVCSHAEQG-WBHZCIDJSA-N;751.93;3.13;44586712;CHEMBL503367;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955665/target=_blank>CHEMBL955665</a>;;-6.08;Koda Y, Del Borgo M, Wessling ST, Lazarus LH, Okada Y, Toth I, Blanchfield JT.: Synthesis and in vitro evaluation of a library of modified endomorphin 1 peptides. Bioorg Med Chem, Volume 16 (11), 2008;CACO-2;0.0000008317637711026709
MM476194;MM476194;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl;ZALNWWKHXDKCGG-NBDVMRGUSA-N;770.37;5.89;16062800;CHEMBL506682;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952255/target=_blank>CHEMBL952255</a>;;-4.95;Raboisson P, Lin TI, Kock Hd, Vendeville S, Vreken WV, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Surleraux D, Wigerinck P, Nilsson M, Rosenquist S, Samuelsson B, Simmen K.: Discovery of novel potent and selective dipeptide hepatitis C virus NS3/4A serine protease inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.00001122018454301963
MM472937;MM472937;CCCCc1ccc(C(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1;FNWMFLJWSOZBPX-UUWRZZSWSA-N;630.87;5.05;44577895;CHEMBL507077;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-5.03;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000009332543007969906
MM476197;MM476197;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nccs3)nc2c1;UPCUFWLSYBBVRL-XFWJKKJESA-N;693.85;3.82;44562432;CHEMBL507228;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-5.8;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000001584893192461114
MM476198;MM476198;O=C(C=Cc1ccccc1Cl)NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1;CUBUOUCVDQTAQY-JWJPGYJNSA-N;635.25;4.76;44577900;CHEMBL507334;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967979/target=_blank>CHEMBL967979</a>;;-6;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.000001
MM476200;MM476200;Cc1cccc(C(=O)N2c3cccc(O)c3NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(OCc3ccccc3)cc2F)n1;QIRFXOXAHTWAEQ-XIFFEERXSA-N;577.66;7.27;42630814;CHEMBL507519;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972372/target=_blank>CHEMBL972372</a>;;-4.94;McGowan D, Nyanguile O, Cummings MD, Vendeville S, Vandyck K, Van den Broeck W, Boutton CW, De Bondt H, Quirynen L, Amssoms K, Bonfanti JF, Last S, Rombauts K, Tahri A, Hu L, Delouvroy F, Vermeiren K, Vandercruyssen G, Van der Helm L, Cleiren E, Mostmans W, Lory P, Pille G, Van Emelen K, Fanning G, Pauwels F, Lin TI, Simmen K, Raboisson P.: 1,5-Benzodiazepine inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (9), 2009;CACO-2;0.000011481536214968817
MM476201;MM476201;C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;JOHKRZVJVWMMNT-LRDDRELGSA-N;333.48;2.64;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-5.19;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000006456542290346549
MM476202;MM476202;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3cccc(C(C)C)n3)nc2c1C;QHRCGENNUXALBT-GNZLCGGJSA-N;743.93;5.19;44562437;CHEMBL507892;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-4.92;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.000012022644346174132
MM476205;MM476205;Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(CC(c2ccccc2)N(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F;NSBUNJVFFBYJER-MHZLTWQESA-N;659.65;6.27;44587398;CHEMBL509267;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL995205/target=_blank>CHEMBL995205</a>;;-4.77;Regan CF, Guo Z, Chen Y, Huang CQ, Chen M, Jiang W, Rueter JK, Coon T, Chen C, Saunders J, Brown MS, Betz SF, Struthers RS, Yang C, Wen J, Madan A, Zhu YF.: Zwitterionic uracil derivatives as potent GnRH receptor antagonists with improved pharmaceutical properties. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00001698243652461746
MM476207;MM476207;CNCC1(c2ccc(N3CCC4C(S(C)(=O)=O)=NN(c5ccc(OC)cc5)C4C3=O)cc2)CC1;QEGUWDCBAMUNMT-UHFFFAOYSA-N;482.61;2.55;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-7;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000001
MM476208;MM476208;C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;XCOOHOIRZJLJRQ-WFASDCNBSA-N;276.41;2.17;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.78;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000016595869074375598
MM476209;MM476209;O=C(CO)Nc1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc2c1;;378.22;2.68;25158717;CHEMBL512969;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015824/target=_blank>CHEMBL1015824</a>;;-4.48;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.000033113112148259076
MM476210;MM476210;C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN;DDNDQTODRFYZEU-WFASDCNBSA-N;272.37;1.06;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.6;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000025118864315095822
MM476211;MM476211;CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCC21;WNJBKXXSMIADKQ-UHFFFAOYSA-N;496.61;2.44;135955932;CHEMBL514229;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-5.48;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000033113112148259077
MM476213;MM476213;CCC(C)C(N)C(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O;CAROJMQVDXUOOR-QETZTWOHSA-N;380.41;-1.06;11689431;CHEMBL515278;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL942586/target=_blank>CHEMBL942586</a>;;-5.99;Shen W, Kim JS, Kish PE, Zhang J, Mitchell S, Gentry BG, Breitenbach JM, Drach JC, Hilfinger J.: Design and synthesis of vidarabine prodrugs as antiviral agents. Bioorg Med Chem Lett, Volume 19 (3), 2009;CACO-2;0.0000010232929922807537
MM476214;MM476214;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2;KMSYAEIZBCDWRW-MJGOQNOKSA-N;548.62;3.12;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-6;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000001
MM476216;MM476216;CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCCC21;VDOHZTYEUXWZCP-UHFFFAOYSA-N;510.64;2.83;135955948;CHEMBL516253;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955142/target=_blank>CHEMBL955142</a>;;-5.51;Ruebsam F, Tran CV, Li LS, Kim SH, Xiang AX, Zhou Y, Blazel JK, Sun Z, Dragovich PS, Zhao J, McGuire HM, Murphy DE, Tran MT, Stankovic N, Ellis DA, Gobbi A, Showalter RE, Webber SE, Shah AM, Tsan M, Patel RA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: 5,6-Dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.000003090295432513592
MM476217;MM476217;CNCC1(c2ccc(N3CCc4c(C#N)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1;BDUIPRZETCZQER-UHFFFAOYSA-N;427.51;3.21;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010166/target=_blank>CHEMBL1010166</a>;;-6.22;Qiao JX, King SR, He K, Wong PC, Rendina AR, Luettgen JM, Xin B, Knabb RM, Wexler RR, Lam PY.: Highly efficacious factor Xa inhibitors containing alpha-substituted phenylcycloalkyl P4 moieties. Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.0000006025595860743581
MM476227;MM476227;CC(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccn21;LLRZXFYVJFNKSK-UHFFFAOYSA-N;492.58;2.42;54728267;CHEMBL524461;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-7.57;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00000002691534803926914
MM476228;MM476228;CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C2CCCN21;WVYWJPVQLJUDGR-UHFFFAOYSA-N;497.6;1.65;135813053;CHEMBL525553;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953074/target=_blank>CHEMBL953074</a>;;-6.7;Ruebsam F, Sun Z, Ayida BK, Webber SE, Zhou Y, Zhao Q, Kissinger CR, Showalter RE, Shah AM, Tsan M, Patel R, Lebrun LA, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Kirkovsky L.: Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (18), 2008;CACO-2;0.00000019952623149688787
MM476229;MM476229;CC(C)CCn1c(=O)c(C2=CS(=O)(=O)c3cc(N(C)S(C)(=O)=O)ccc3N2)c(O)c2cccn21;GJFKHZTVVWBWPS-UHFFFAOYSA-N;506.61;2.45;54728268;CHEMBL525739;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997017/target=_blank>CHEMBL997017</a>;;-7.92;Ellis DA, Blazel JK, Webber SE, Tran CV, Dragovich PS, Sun Z, Ruebsam F, McGuire HM, Xiang AX, Zhao J, Li LS, Zhou Y, Han Q, Kissinger CR, Showalter RE, Lardy M, Shah AM, Tsan M, Patel R, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (16), 2008;CACO-2;0.00000001202264434617413
MM476230;MM476230;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3csc(NC(C)C)n3)nc2c1;VYSDFYMUIDAAMX-PEYMYBIGSA-N;750.94;4.64;11158493;CHEMBL525983;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL972559/target=_blank>CHEMBL972559</a>;;-5.85;Raboisson P, de Kock H, Rosenquist A, Nilsson M, Salvador-Oden L, Lin TI, Roue N, Ivanov V, WĂ¤hling H, WickstrĂ¶m K, Hamelink E, Edlund M, Vrang L, Vendeville S, Van de Vreken W, McGowan D, Tahri A, Hu L, Boutton C, Lenz O, Delouvroy F, Pille G, Surleraux D, Wigerinck P, Samuelsson B, Simmen K.: Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett, Volume 18 (17), 2008;CACO-2;0.0000014125375446227554
MM476232;MM476232;CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)C(C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O;;584.09;3.63;135874106;CHEMBL528770;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945416/target=_blank>CHEMBL945416</a>;;-6.7;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.00000019952623149688787
1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine;MM18286;COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1;PHRCDWVPTULQMT-UHFFFAOYSA-N;370.58;4.85;10474335;CHEMBL53325;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-3.6;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00025118864315095795
MM476248;MM476248;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C;;413.48;2.86;45271813;CHEMBL550321;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.07;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00000851138038202376
MM476252;MM476252;Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;SSIZXVUYAOUIQY-UHFFFAOYSA-N;518.64;3.49;45269933;CHEMBL551394;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.33;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000004677351412871981
MM476253;MM476253;Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;PPLDJNZKOFVZGW-UHFFFAOYSA-N;507.62;2.6;45270750;CHEMBL551457;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.00001
MM476257;MM476257;Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;UQAJLTTZWHXNJH-UHFFFAOYSA-N;521.64;2.99;45270753;CHEMBL552057;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-4.69;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000020417379446695274
MM476258;MM476258;NC(CC(=O)N1CCCC1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F;;451.41;2.81;45270958;CHEMBL552069;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.24;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000005754399373371567
MM476259;MM476259;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1;;431.46;2.76;45271791;CHEMBL552127;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-4.72;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000019054607179632484
MM474839;MM474839;O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1;;326.36;3.31;;CHEMBL552338;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1062505/target=_blank>CHEMBL1062505</a>;;-4.8;Fish PV, Wakenhut F, Ryckmans T, Stobie A.: Design, synthesis and evaluation of N-[(3S)-pyrrolidin-3-yl]benzamides as selective noradrenaline reuptake inhibitors: CNS penetration in a more polar template. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00001584893192461114
MM476261;MM476261;NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1;;384.51;2.57;44466345;CHEMBL552341;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-6.15;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000007079457843841374
MM476263;MM476263;Cn1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21;;319.45;3.94;44467177;CHEMBL552938;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-5.15;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000007079457843841373
MM476272;MM476272;c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1;;322.48;4.66;44467960;CHEMBL556714;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-5.85;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000014125375446227554
MM472524;MM472524;COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C;;368.48;4.21;;CHEMBL55772;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905616/target=_blank>CHEMBL905616</a>;;-4.33;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.00004677351412871981
MM476275;MM476275;CC(C)(C)C(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;399.46;2.52;45273602;CHEMBL558322;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.85;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000014125375446227554
MM476276;MM476276;CC(C)(F)C(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;403.42;2.22;45101722;CHEMBL558323;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.72;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000019054607179632483
MM476277;MM476277;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F;;461.43;2.14;45272682;CHEMBL558452;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-4.39;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000407380277804113
MM476283;MM476283;CS(=O)(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;393.43;0.9;45268436;CHEMBL559543;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-6.7;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00000019952623149688787
MM476284;MM476284;Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;BACLISNXCXJOMR-UHFFFAOYSA-N;521.64;2.53;44189144;CHEMBL559664;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-4.91;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.00001230268770812381
MM476285;MM476285;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;YJGZARVVQHKNAU-UHFFFAOYSA-N;535.67;2.92;45267326;CHEMBL559665;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.26;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000054954087385762485
MM476287;MM476287;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;LVQDPXHGLLUJTK-UHFFFAOYSA-N;549.7;3.31;45267329;CHEMBL560061;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.11;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.00000776247116628691
MM476291;MM476291;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O;JONUVZHQXKYZDL-UHFFFAOYSA-N;521.64;2.99;45268182;CHEMBL560517;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.3;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000005011872336272725
MM476292;MM476292;c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1;;305.43;3.93;44467957;CHEMBL560535;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-5.22;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000006025595860743581
MM476293;MM476293;Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;RIUIDVINUPJOQH-UHFFFAOYSA-N;535.67;2.92;45268185;CHEMBL560917;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.29;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000005128613839913648
MM476296;MM476296;CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C;MMKZIPYPZZNRTO-UHFFFAOYSA-N;549.7;3.62;45269063;CHEMBL561377;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.22;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000006025595860743581
MM476301;MM476301;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)CC2)cc(=O)n(C)c1=O;GGTPJIUWVNXICI-UHFFFAOYSA-N;521.64;2.99;45269069;CHEMBL561981;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.3;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000005011872336272725
MM476303;MM476303;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;WEFSNJOGTPXLGH-UHFFFAOYSA-N;563.72;3.65;45269073;CHEMBL562676;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.00001
MM476305;MM476305;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C=CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;YJYGESNCQHFTHG-BENRWUELSA-N;547.68;3.39;45272487;CHEMBL562792;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.15;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000007079457843841373
MM476306;MM476306;N#Cc1ccc(NCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)nc1;;417.44;2.73;45273573;CHEMBL563244;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.23;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000005888436553555884
MM476308;MM476308;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(OCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O;FDBNTQCFINBNNL-UHFFFAOYSA-N;551.67;2.75;45273362;CHEMBL563271;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.3;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000005011872336272725
MM476309;MM476309;NC(CC(=O)N1CCCC1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F;LSTBCAMTBZQTCR-OLZOCXBDSA-N;419.47;1.44;45273404;CHEMBL563272;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-6.57;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000002691534803926914
MM476310;MM476310;Cn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;ZPASDZSMHRZWEN-UHFFFAOYSA-N;535.67;3.6;45269062;CHEMBL563520;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.4;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000003981071705534969
MM476311;MM476311;CCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2;MKKJPIHSAMRGEO-UHFFFAOYSA-N;563.72;3.87;45268186;CHEMBL563647;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-4.65;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.00002238721138568338
MM476312;MM476312;NC(CC(=O)N1CCCC1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F;;383.41;1.88;44250174;CHEMBL563648;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-6.26;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000005495408738576248
MM476313;MM476313;N#Cc1ccc(OCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)nc1;;418.42;2.7;45268417;CHEMBL563849;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-4.6;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000025118864315095822
MM476315;MM476315;Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;OYGQVRYZRZJCQY-UHFFFAOYSA-N;493.59;2.21;45269070;CHEMBL564168;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.31;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000004897788193684467
MM476317;MM476317;NC(CC(=O)N1CCCC1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F;;447.4;1.79;45269275;CHEMBL564283;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-5.04;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000009120108393559096
MM476318;MM476318;CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2;REUQOCZUYLFNNL-UHFFFAOYSA-N;368.42;1.91;44556046;CHEMBL564316;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115404/target=_blank>CHEMBL1115404</a>;;-4.46;Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC.: Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties. Bioorg Med Chem Lett, Volume 19 (21), 2009;CACO-2;0.00003467368504525317
MM476319;MM476319;Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O;UDCCWKBPMHTQIP-UHFFFAOYSA-N;521.64;2.99;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.33;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.000004677351412871981
MM476320;MM476320;CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2;VKAAMGNCPQOWFB-UHFFFAOYSA-N;549.7;3.48;45270755;CHEMBL565083;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-5.16;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000069183097091893625
MM476321;MM476321;N#Cc1ccnc(OCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)c1;;418.42;2.7;45272664;CHEMBL565101;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060843/target=_blank>CHEMBL1060843</a>;;-4.39;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000407380277804113
MM476323;MM476323;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12;;613.87;4.47;45486935;CHEMBL565298;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7.4;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000003981071705534969
MM476324;MM476324;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12;;648.32;5.13;45102806;CHEMBL565324;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7.7;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000000019952623149688786
MM476326;MM476326;CC(C)(C)c1noc(C2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)n1;;410.44;3.41;45487888;CHEMBL565633;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-4.7;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000019952623149688786
MM476327;MM476327;CS(=O)(=O)N1CC(c2noc(C3CCCN3C(=O)CC(N)Cc3cc(F)c(F)cc3F)n2)C1;;487.5;1.47;45487920;CHEMBL566425;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-6.82;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000015135612484362072
MM476328;MM476328;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nccnc12;;642.29;5.06;45486936;CHEMBL566574;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000001
MM476329;MM476329;NC(CC(=O)N1CCCC1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F;;467.4;3.45;45101723;CHEMBL566829;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-5.52;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000030199517204020193
MM476330;MM476330;CC(C)CCC1(C)CN(C2CCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O;XLKQWBFTCKFXAH-HSZRJFAPSA-N;524.67;3.22;135871144;CHEMBL567166;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041711/target=_blank>CHEMBL1041711</a>;;-5.54;Ellis DA, Blazel JK, Tran CV, Ruebsam F, Murphy DE, Li LS, Zhao J, Zhou Y, McGuire HM, Xiang AX, Webber SE, Zhao Q, Han Q, Kissinger CR, Lardy M, Gobbi A, Showalter RE, Shah AM, Tsan M, Patel RA, LeBrun LA, Kamran R, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L.: 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (21), 2009;CACO-2;0.000002884031503126606
MM476331;MM476331;NC(CC(=O)N1CCCC1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F;;394.4;2.99;45487930;CHEMBL567278;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-4.68;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00002089296130854041
MM476332;MM476332;CCCOCCn1c(=O)c(NC2CCC(O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21;IVZATIQZZIVIQL-IYARVYRRSA-N;453.54;3;11992634;CHEMBL567470;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046276/target=_blank>CHEMBL1046276</a>;;-4.47;Hughes RO, Walker JK, Rogier DJ, Heasley SE, Blevis-Bal RM, Benson AG, Jacobsen EJ, Cubbage JW, Fobian YM, Owen DR, Freskos JN, Molyneaux JM, Brown DL, Acker BA, Maddux TM, Tollefson MB, Moon JB, Mischke BV, Rumsey JM, Zheng Y, MacInnes A, Bond BR, Yu Y.: Optimization of the aminopyridopyrazinones class of PDE5 inhibitors: discovery of 3-[(trans-4-hydroxycyclohexyl)amino]-7-(6-methoxypyridin-3-yl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000033884415613920276
MM476334;MM476334;CC(C)(F)c1nc(C2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)no1;;414.4;3.32;45102670;CHEMBL567728;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-4.85;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000014125375446227555
MM476336;MM476336;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12;;607.85;4.41;45486964;CHEMBL569391;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7.4;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000003981071705534969
MM476338;MM476338;O=C(Cc1cccc2ccccc12)Nc1cn(C2CC(NC(=O)c3ccccn3)C2)cn1;;425.49;3.75;10224259;CHEMBL569587;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048149/target=_blank>CHEMBL1048149</a>;;-4.59;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.000025703957827688645
MM476344;MM476344;N#Cc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1;;330.44;3.8;44466344;CHEMBL570317;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051054/target=_blank>CHEMBL1051054</a>;;-5.4;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000003981071705534969
MM476346;MM476346;O=C(NC(Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12;;674.78;5.1;45487002;CHEMBL570520;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000001
MM476351;MM476351;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12;;652.3;4.52;45486985;CHEMBL571650;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7.52;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000000030199517204020194
MM476352;MM476352;CC(=O)NC1CC(n2cnc(NC(=O)Cc3cccc4ccccc34)c2)C1;;362.43;3.06;45485630;CHEMBL571780;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048149/target=_blank>CHEMBL1048149</a>;;-5.82;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.0000015135612484362072
MM476358;MM476358;Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O;;434.42;2.44;25195516;CHEMBL573829;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1044841/target=_blank>CHEMBL1044841</a>;;-5.17;Koltun DO, Zilbershtein TM, Migulin VA, Vasilevich NI, Parkhill EQ, Glushkov AI, McGregor MJ, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Potent, orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (15), 2009;CACO-2;0.000006760829753919819
MM476362;MM476362;NC(N)=NCCCC(NC(=O)C1Cc2ccccc2CN1)C(=O)O;;333.39;-0.47;44613462;CHEMBL576424;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046166/target=_blank>CHEMBL1046166</a>;;-4.77;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.00001698243652461746
MM476362;MM476362;NC(N)=NCCCC(NC(=O)C1Cc2ccccc2CN1)C(=O)O;;333.39;-0.47;44613462;CHEMBL576424;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046168/target=_blank>CHEMBL1046168</a>;;-5.63;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.0000023442288153199226
MM476369;MM476369;Cc1cccc(C(=O)NC2CC(n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1;;439.52;4.05;10114110;CHEMBL583658;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048149/target=_blank>CHEMBL1048149</a>;;-4.86;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.000013803842646028839
Nelfinavir;MM00528;Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C;QAGYKUNXZHXKMR-UHFFFAOYSA-N;567.8;4.75;64143;CHEMBL584;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945651/target=_blank>CHEMBL945651</a>;;-5.99;Roche D, Greiner J, Aubertin AM, Vierling P.: Synthesis and in vitro biological evaluation of valine-containing prodrugs derived from clinically used HIV-protease inhibitors. Eur J Med Chem, Volume 43 (7), 2008;CACO-2;0.0000010232929922807537
MM476373;MM476373;O=C(NC(Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12;;668.75;5.03;45487006;CHEMBL584525;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000001
MM476374;MM476374;NC(CC(=O)N1CCCC1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F;;462.39;3.7;45487921;CHEMBL584692;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039016/target=_blank>CHEMBL1039016</a>;;-4.64;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00002290867652767775
MM476376;MM476376;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12;;658.33;4.58;45486976;CHEMBL585157;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045221/target=_blank>CHEMBL1045221</a>;;-7.3;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000005011872336272725
MM473023;MM473023;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl;VYLVEERKOLDJOU-UHFFFAOYSA-N;451.95;4.59;25054307;CHEMBL592709;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-5.11;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.00000776247116628691
MM476381;MM476381;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)CC2C1;;575.7;4.57;46191233;CHEMBL593027;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-6.28;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.0000005248074602497723
MM476381;MM476381;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)CC2C1;;575.7;4.57;46191233;CHEMBL593027;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.99;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000010232929922807536
MM476383;MM476383;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)CC2C1;;547.65;3.79;46225532;CHEMBL593042;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-6.36;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.00000043651583224016567
MM476383;MM476383;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)CC2C1;;547.65;3.79;46225532;CHEMBL593042;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.97;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.00001071519305237607
MM476384;MM476384;Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)CC2C1;;618.69;5.72;46191232;CHEMBL593046;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-5.76;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.0000017378008287493763
MM476384;MM476384;Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)CC2C1;;618.69;5.72;46191232;CHEMBL593046;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.84;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.00001445439770745928
MM476385;MM476385;Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)CC2C1;;590.64;4.94;46225533;CHEMBL593080;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-5.8;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000001584893192461114
MM476385;MM476385;Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)CC2C1;;590.64;4.94;46225533;CHEMBL593080;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.88;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000013182567385564074
MM476389;MM476389;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)CC2C1;;559.73;4.71;46225347;CHEMBL595584;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-5.56;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000002754228703338169
MM476389;MM476389;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)CC2C1;;559.73;4.71;46225347;CHEMBL595584;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.76;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000017378008287493764
MM476390;MM476390;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)CC2C1;;539.72;4.32;46225349;CHEMBL595610;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-5.59;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.0000025703957827688647
MM476390;MM476390;Cc1cc(C#N)nc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)CC2C1;;539.72;4.32;46225349;CHEMBL595610;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.84;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.00001445439770745928
MM476391;MM476391;Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)CC2C1;;543.63;4.31;46225329;CHEMBL595731;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-6.66;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.0000002187761623949552
MM476391;MM476391;Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)CC2C1;;543.63;4.31;46225329;CHEMBL595731;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-5.27;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000005370317963702533
MM476392;MM476392;Cc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)CC2C1;;535.71;4.23;46225344;CHEMBL595760;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072587/target=_blank>CHEMBL1072587</a>;;-5.53;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000002951209226666384
MM476392;MM476392;Cc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)CC2C1;;535.71;4.23;46225344;CHEMBL595760;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072588/target=_blank>CHEMBL1072588</a>;;-4.83;Lemoine RC, Petersen AC, Setti L, Wanner J, Jekle A, Heilek G, deRosier A, Ji C, Berry P, Rotstein D.: Evaluation of secondary amide replacements in a series of CCR5 antagonists as a means to increase intrinsic membrane permeability. Part 1: Optimization of gem-disubstituted azacycles. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000014791083881682072
MM476395;MM476395;COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC;;425.53;2.75;25057408;CHEMBL597127;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-7;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000001
MM473028;MM473028;COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC;ULXYUIOTBNWJFH-UHFFFAOYSA-N;425.53;2.75;44819015;CHEMBL598336;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-6.3;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000005011872336272725
MM476396;MM476396;Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1;;513.88;4.35;46216675;CHEMBL599285;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067014/target=_blank>CHEMBL1067014</a>;;-4.62;Schnatbaum K, Schaudt M, Stragies R, Pfeifer JR, Gibson C, Locardi E, Scharn D, Richter U, Kalkhof H, Dinkel K, Zischinsky G.: Novel small molecule bradykinin B1 receptor antagonists. Part 3: hydroxyurea derivatives. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.0000239883291901949
MM473025;MM473025;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC;RUVNTEGYLMYXCF-UHFFFAOYSA-N;459.55;3.87;25057933;CHEMBL599791;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-6.52;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000003019951720402019
MM476397;MM476397;COc1cc(C(=O)Nc2nonc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1;WEVILATZZMPFBJ-UHFFFAOYSA-N;543.87;4.89;46216846;CHEMBL603668;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066284/target=_blank>CHEMBL1066284</a>;;-4.32;Zischinsky G, Stragies R, Schaudt M, Pfeifer JR, Gibson C, Locardi E, Scharn D, Richter U, Kalkhof H, Dinkel K, Schnatbaum K.: Novel small molecule bradykinin B1 receptor antagonists. Part 2: 5-membered diaminoheterocycles. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000047863009232263804
MM473024;MM473024;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C;ZHYPMHNQQRIWRP-UHFFFAOYSA-N;431.54;4.25;25054568;CHEMBL604249;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-5.1;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000007943282347242822
MM473026;MM473026;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC;OKHVXBABEFQOCR-UHFFFAOYSA-N;420.47;3.38;44819193;CHEMBL605360;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066153/target=_blank>CHEMBL1066153</a>;;-6.22;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000006025595860743581
MM476401;MM476401;COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1;;386.45;2.38;11504295;CHEMBL605846;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073765/target=_blank>CHEMBL1073765</a>;;-6.46;Bouyssou T, Hoenke C, Rudolf K, Lustenberger P, Pestel S, Sieger P, Lotz R, Heine C, BĂĽttner FH, Schnapp A, Konetzki I.: Discovery of olodaterol, a novel inhaled beta2-adrenoceptor agonist with a 24 h bronchodilatory efficacy. Bioorg Med Chem Lett, Volume 20 (4), 2010;CACO-2;0.00000034673685045253164
MM476402;MM476402;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCCC(N)C2)ccc2[nH]ccc12;KAJIDAUQCMSGGN-XQASTXFUSA-N;400.53;4.31;44160269;CHEMBL606245;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067378/target=_blank>CHEMBL1067378</a>;;-6.3;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;CACO-2;0.0000005011872336272725
MM472279;MM472279;COc1ccc(-n2cc(-c3ccc4c(c3)C(=O)NCC4)c(N)n2)cc1;ZBIFKWQZJMJWRU-UHFFFAOYSA-N;334.38;2.42;46231477;CHEMBL610780;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1071095/target=_blank>CHEMBL1071095</a>;;-4.32;Velcicky J, Feifel R, Hawtin S, Heng R, Huppertz C, Koch G, Kroemer M, Moebitz H, Revesz L, Scheufler C, Schlapbach A.: Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.000047863009232263804
Atomoxetine;MM00449;CNCCC(Oc1ccccc1C)c1ccccc1;VHGCDTVCOLNTBX-QGZVFWFLSA-N;255.36;3.72;54841;CHEMBL641;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948483/target=_blank>CHEMBL948483</a>;;-4.36;Dyck B, Tamiya J, Jovic F, Pick RR, Bradbury MJ, O'Brien J, Wen J, Johns M, Madan A, Fleck BA, Foster AC, Li B, Zhang M, Tran JA, Vickers T, Grey J, Saunders J, Chen C.: Characterization of thien-2-yl 1S,2R-milnacipran analogues as potent norepinephrine/serotonin transporter inhibitors for the treatment of neuropathic pain. J Med Chem, Volume 51 (22), 2008;CACO-2;0.000043651583224016566
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108561/target=_blank>CHEMBL1108561</a>;;-6.15;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.0000007079457843841374
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921232/target=_blank>CHEMBL921232</a>;;-4.23;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00005888436553555884
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923495/target=_blank>CHEMBL923495</a>;;-4.23;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00005888436553555884
MM476420;MM476420;CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1;;460.55;5.05;10344235;CHEMBL86247;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908920/target=_blank>CHEMBL908920</a>;;-7;Cappelli A, Pericot Mohr Gl, Giuliani G, Galeazzi S, Anzini M, Mennuni L, Ferrari F, Makovec F, Kleinrath EM, Langer T, Valoti M, Giorgi G, Vomero S.: Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds. J Med Chem, Volume 49 (22), 2006;CACO-2;0.0000001
MM476420;MM476420;CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1;;460.55;5.05;10344235;CHEMBL86247;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925711/target=_blank>CHEMBL925711</a>;;-7;Cappelli A, Nannicini C, Gallelli A, Giuliani G, Valenti S, Mohr Gl, Anzini M, Mennuni L, Ferrari F, Caselli G, Giordani A, Peris W, Makovec F, Giorgi G, Vomero S.: Design, synthesis, and biological evaluation of AT1 angiotensin II receptor antagonists based on the pyrazolo[3,4-b]pyridine and related heteroaromatic bicyclic systems. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000001
MM472953;MM472953;COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O;MBNGWHIJMBWFHU-UHFFFAOYSA-N;300.27;2.59;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988136/target=_blank>CHEMBL988136</a>;;-4.12;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00007585775750291836
Fexofenadine;MM00735;CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;RWTNPBWLLIMQHL-UHFFFAOYSA-N;501.67;5.51;3348;CHEMBL914;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059634/target=_blank>CHEMBL1059634</a>;;-6.4;Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.: Synthesis and structure-activity relationships of phenothiazine carboxylic acids having pyrimidine-dione as novel histamine H(1) antagonists. Bioorg Med Chem Lett, Volume 19 (10), 2009;CACO-2;0.0000003981071705534969
Naringenin;MM00673;O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21;FTVWIRXFELQLPI-UHFFFAOYSA-N;272.26;2.51;439246;CHEMBL9352;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988136/target=_blank>CHEMBL988136</a>;;-4.42;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000038018939632056124
MM474576;MM474576;O=C(CCCCCCC(=O)Nc1ccccc1)NO;;264.33;2.47;;CHEMBL98;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1119918/target=_blank>CHEMBL1119918</a>;;-5.77;Wang H, Lim ZY, Zhou Y, Ng M, Lu T, Lee K, Sangthongpitag K, Goh KC, Wang X, Wu X, Khng HH, Goh SK, Ong WC, Bonday Z, Sun ET.: Acylurea connected straight chain hydroxamates as novel histone deacetylase inhibitors: Synthesis, SAR, and in vivo antitumor activity. Bioorg Med Chem Lett, Volume 20 (11), 2010;CACO-2;0.000001698243652461746
MM476456;MM476456;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3C4CCC(C4)C3N(Cc3ccc(F)cc3)C1=O)N2;DEKOYVOWOVJMPM-UHFFFAOYSA-N;560.63;2.98;135916026;CHEMBL1079753;CACO;ECACO;25;0;fromAtoB,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112197/target=_blank>CHEMBL1112197</a>;;-5.57;Ruebsam F, Murphy DE, Tran CV, Li LS, Zhao J, Dragovich PS, McGuire HM, Xiang AX, Sun Z, Ayida BK, Blazel JK, Kim SH, Zhou Y, Han Q, Kissinger CR, Webber SE, Showalter RE, Shah AM, Tsan M, Patel RA, Thompson PA, Lebrun LA, Hou HJ, Kamran R, Sergeeva MV, Bartkowski DM, Nolan TG, Norris DA, Khandurina J, Brooks J, Okamoto E, Kirkovsky L.: Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000026915348039269138
MM476457;MM476457;CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2;UAXNNGUDPWZOKX-UHFFFAOYSA-N;483.52;3.83;;;CACO;ECACO;25;0;fromAtoB,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898578/target=_blank>CHEMBL898578</a>;;-4.53;Powell NA, Ciske FL, Cai C, Holsworth DD, Mennen K, Van Huis CA, Jalaie M, Day J, Mastronardi M, McConnell P, Mochalkin I, Zhang E, Ryan MJ, Bryant J, Collard W, Ferreira S, Gu C, Collins R, Edmunds JJ.: Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg Med Chem, Volume 15 (17), 2007;CACO-2;0.00002951209226666384
MM476460;MM476460;Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O;GQKWRERWSHSLFH-MCEBTLFFSA-N;638.77;2.29;11983337;CHEMBL412923;CACO;ECACO;25;0;fromAtoB,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955665/target=_blank>CHEMBL955665</a>;;-7;Koda Y, Del Borgo M, Wessling ST, Lazarus LH, Okada Y, Toth I, Blanchfield JT.: Synthesis and in vitro evaluation of a library of modified endomorphin 1 peptides. Bioorg Med Chem, Volume 16 (11), 2008;CACO-2;0.0000001
MM476461;MM476461;CCCCCCC(N)C(=O)NC(Cc1c(C)cc(O)cc1C)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O;JSEDTOFZZLNMQM-LUIGENPXSA-N;779.98;3.75;44593682;CHEMBL509528;CACO;ECACO;25;0;fromAtoB,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL955665/target=_blank>CHEMBL955665</a>;;-6.42;Koda Y, Del Borgo M, Wessling ST, Lazarus LH, Okada Y, Toth I, Blanchfield JT.: Synthesis and in vitro evaluation of a library of modified endomorphin 1 peptides. Bioorg Med Chem, Volume 16 (11), 2008;CACO-2;0.00000038018939632056126
MM475129;MM475129;Cc1ccc(CCNc2ncc(C)n(CC(=O)N(C)CCON=C(N)N)c2=O)cc1;;415.5;0.39;46881272;CHEMBL1077101;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-6.22;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000006025595860743581
MM475133;MM475133;N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1;;414.47;2.98;25062766;CHEMBL1078178;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108562/target=_blank>CHEMBL1108562</a>;;-4.56;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.00002754228703338169
MM475135;MM475135;CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1;;487.61;2.49;46882590;CHEMBL1078889;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108562/target=_blank>CHEMBL1108562</a>;;-4.25;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.00005623413251903491
MM474861;MM474861;CC(C)CN(C(=O)c1cccc(Cl)c1Cl)C1CCNC1;;315.24;3.45;11392888;CHEMBL1080787;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112323/target=_blank>CHEMBL1112323</a>;;-4.59;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000025703957827688645
MM475153;MM475153;Cc1cnc(NCCc2ccc(F)cc2F)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.02;18671884;CHEMBL1083189;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.72;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000019054607179632483
MM475154;MM475154;Cc1cnc(NCCc2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCCON=C(N)N;;455.44;0.76;18671920;CHEMBL1083190;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.48;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000033113112148259077
MM475155;MM475155;COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1;;417.47;-0.25;9802069;CHEMBL1083191;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.5;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000003162277660168379
MM475158;MM475158;Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.29;9866964;CHEMBL1083499;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.19;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000006456542290346549
MM475159;MM475159;Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCCON=C(N)N;;405.43;-0.12;18671915;CHEMBL1083500;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.83;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000001479108388168207
MM475160;MM475160;Cc1cnc(NCCc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N;;423.42;0.02;18671904;CHEMBL1083501;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.74;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000018197008586099826
MM475170;MM475170;COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12;VZJXKZSVPZSVOQ-NRFANRHFSA-N;465.58;2.96;46701790;CHEMBL1084215;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1117809/target=_blank>CHEMBL1117809</a>;;-5.33;Reid M, Carlyle I, Caulfield WL, Clarkson TR, Cusick F, Epemolu O, Gilfillan R, Goodwin R, Jaap D, O'Donnell EC, Presland J, Rankovic Z, Spinks D, Spinks G, Thomson AM, Thomson F, Strain J, Wishart G.: The discovery and SAR of indoline-3-carboxamides--a new series of 5-HT6 antagonists. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000004677351412871981
MM475172;MM475172;N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;434.41;-0.15;45103523;CHEMBL1084908;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.65;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000022387211385683376
MM473078;MM473078;NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1;JUIXZPWSSOKEIF-UHFFFAOYSA-N;332.41;2.6;46890318;CHEMBL1084970;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120486/target=_blank>CHEMBL1120486</a>;;-4.41;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000038904514499428046
MM473079;MM473079;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1;MTDWGYRUUAGIEQ-UHFFFAOYSA-N;358.45;2.69;46890319;CHEMBL1085654;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120486/target=_blank>CHEMBL1120486</a>;;-4.68;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.00002089296130854041
MM473080;MM473080;CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1;AUZFWDQAVYWVTD-UHFFFAOYSA-N;403.53;2.79;46890320;CHEMBL1085880;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120486/target=_blank>CHEMBL1120486</a>;;-4.88;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000013182567385564074
MM473081;MM473081;CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1;VOKVJALZAMIMIX-UHFFFAOYSA-N;429.57;2.89;46871627;CHEMBL1085881;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120486/target=_blank>CHEMBL1120486</a>;;-5.51;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.000003090295432513592
MM475189;MM475189;COc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1OC;;447.5;-0.25;18671891;CHEMBL1086402;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-6.44;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000000363078054770101
MM475190;MM475190;Cc1cnc(NCCc2cccc3ccccc23)c(=O)n1CC(=O)NCCON=C(N)N;;437.5;0.89;9954757;CHEMBL1087037;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-4.93;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000011748975549395302
MM475191;MM475191;Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N;;463.54;1.33;9890583;CHEMBL1087038;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-4.89;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000012882495516931348
MM475192;MM475192;CCCC1(C(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21;;298.34;3;46889262;CHEMBL1087093;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109068/target=_blank>CHEMBL1109068</a>;;-4.62;LaPorte MG, Draper TL, Miller LE, Blackledge CW, Leister LK, Amparo E, Hussey AR, Young DC, Chunduru SK, Benetatos CA, Rhodes G, Gopalsamy A, Herbertz T, Burns CJ, Condon SM.: The discovery and structure-activity relationships of pyrano[3,4-b]indole based inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.0000239883291901949
MM475194;MM475194;CCc1ccc(CCNc2ncc(C)n(CC(=O)NCCON=C(N)N)c2=O)cc1;;415.5;0.3;18671918;CHEMBL1087669;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-4.99;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000010232929922807536
MM475195;MM475195;Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCON=C(N)N;;427.51;0.23;9823849;CHEMBL1087670;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.37;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.000004265795188015926
MM475196;MM475196;NC(N)=NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O;;443.84;0.63;45103723;CHEMBL1088332;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100523/target=_blank>CHEMBL1100523</a>;;-5.52;Lu T, Markotan T, Ballentine SK, Giardino EC, Spurlino J, Crysler CS, Brown K, Maryanoff BE, Tomczuk BE, Damiano BP, Shukla U, End D, Andrade-Gordon P, Bone RF, Player MR.: Discovery and clinical evaluation of 1-{N-[2-(amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2,2-difluoro-2-phenylethylamino]pyrazinone (RWJ-671818), a thrombin inhibitor with an oxyguanidine P1 motif. J Med Chem, Volume 53 (4), 2010;CACO-2;0.0000030199517204020193
MM475198;MM475198;Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O;;434.45;3.87;25052767;CHEMBL1089865;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104507/target=_blank>CHEMBL1104507</a>;;-4.57;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.00002691534803926914
MM475202;MM475202;O=C(NC(CC=Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1;;345.4;4.13;45100499;CHEMBL1090714;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109793/target=_blank>CHEMBL1109793</a>;;-5.11;Dong L, Marakovits J, Hou X, Guo C, Greasley S, Dagostino E, Ferre R, Johnson MC, Kraynov E, Thomson J, Pathak V, Murray BW.: Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett, Volume 20 (7), 2010;CACO-2;0.00000776247116628691
MM475203;MM475203;Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O;;434.45;3.87;25118220;CHEMBL1091199;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104507/target=_blank>CHEMBL1104507</a>;;-4.54;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.000028840315031266056
MM475204;MM475204;Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21;;454.86;4.22;25119291;CHEMBL1091928;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104507/target=_blank>CHEMBL1104507</a>;;-4.74;Pettus LH, Wurz RP, Xu S, Herberich B, Henkle B, Liu Q, McBride HJ, Mu S, Plant MH, Saris CJ, Sherman L, Wong LM, Chmait S, Lee MR, Mohr C, Hsieh F, Tasker AS.: Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem, Volume 53 (7), 2010;CACO-2;0.000018197008586099827
MM475216;MM475216;CC(=O)N1CC(Oc2cccc(F)c2)CC1C(=O)N1CCCN(C2CCC2)CC1;;403.5;2.28;44598902;CHEMBL1096827;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1105789/target=_blank>CHEMBL1105789</a>;;-4.28;Stocking EM, Aluisio L, Atack JR, Bonaventure P, Carruthers NI, Dugovic C, Everson A, Fraser I, Jiang X, Leung P, Lord B, Ly KS, Morton KL, Nepomuceno D, Shah CR, Shelton J, Soyode-Johnson A, Letavic MA.: Novel substituted pyrrolidines are high affinity histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.00005248074602497723
Saquinavir;MM00563;CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1;QWAXKHKRTORLEM-UHFFFAOYSA-N;670.86;3.09;441243;CHEMBL114;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL944660/target=_blank>CHEMBL944660</a>;;-5.96;Roche D, Greiner J, Aubertin AM, Vierling P.: Synthesis and in vitro biological evaluation of valine-containing prodrugs derived from clinically used HIV-protease inhibitors. Eur J Med Chem, Volume 43 (7), 2008;CACO-2;0.000001096478196143185
MM475226;MM475226;CNCC[C@H](Oc1cccc2ccccc12)c1cccs1;;297.42;4.63;;CHEMBL1175;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-5.05;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00000891250938133746
MM475227;MM475227;Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1;;513.68;5.95;;CHEMBL1201187;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019467/target=_blank>CHEMBL1019467</a>;;-5;Barber CG, Blakemore DC, Chiva JY, Eastwood RL, Middleton DS, Paradowski KA.: 1-Amido-1-phenyl-3-piperidinylbutanes--CCR5 antagonists for the treatment of HIV: part 2. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.00001
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL973473/target=_blank>CHEMBL973473</a>;;-4.7;Ruiz JF, Radics G, Windle H, Serra HO, SimplĂ­cio AL, Kedziora K, Fallon PG, Kelleher DP, Gilmer JF.: Design, synthesis, and pharmacological effects of a cyclization-activated steroid prodrug for colon targeting in inflammatory bowel disease. J Med Chem, Volume 52 (10), 2009;CACO-2;0.000019952623149688786
MM472518;MM472518;CCNc1nc(Cl)nc(NC(C)C)n1;;215.69;1.78;;CHEMBL15063;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.45;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000035481338923357534
MM475311;MM475311;Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;499.6;2.9;11271978;CHEMBL192244;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.13;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00007413102413009176
MM475312;MM475312;CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2o1;;602.71;2.98;514397;CHEMBL193429;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.62;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000239883291901949
MM475313;MM475313;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N)oc2c1;;588.68;2.52;514396;CHEMBL193880;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.62;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000239883291901949
MM475314;MM475314;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N)sc2c1;;604.75;2.99;6320570;CHEMBL194045;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.56;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00002754228703338169
MM475316;MM475316;CNc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc2s1;;618.78;3.44;6320571;CHEMBL195273;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.85;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000014125375446227555
MM475322;MM475322;NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCSC1;;312.44;2.76;23645379;CHEMBL199437;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863904/target=_blank>CHEMBL863904</a>;;-5.82;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.0000015135612484362072
MM475323;MM475323;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccc(F)cc2)cc1;;337.4;2.88;23645376;CHEMBL199614;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863904/target=_blank>CHEMBL863904</a>;;-5.35;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000004466835921509635
MM475325;MM475325;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccc(F)cc2F)cc1;;355.39;3.02;11595565;CHEMBL199905;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863904/target=_blank>CHEMBL863904</a>;;-5.31;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000004897788193684467
MM475326;MM475326;N#CC1CCCN1C(=O)C(N)Cc1ccc(-c2ccccc2)cc1;;319.41;2.74;16755651;CHEMBL200347;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863904/target=_blank>CHEMBL863904</a>;;-5.42;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000003801893963205613
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-6.89;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000012882495516931348
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-7.43;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000003715352290971728
MM475330;MM475330;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL201619;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-7.54;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000028840315031266057
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-5.46;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000003467368504525317
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-5.96;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000001096478196143185
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865286/target=_blank>CHEMBL865286</a>;;-6.23;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000005888436553555884
MM475331;MM475331;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C=Cc2ccccc2OCOC1=O;CQTYKIZQGJDXFK-QFEUDJFPSA-N;727.82;1.91;11505880;CHEMBL202083;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-6.05;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000008912509381337459
MM475340;MM475340;Cn1cc(C#N)c2ccccc21;;156.19;2.05;2307681;CHEMBL205035;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-4.43;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.00003715352290971728
MM475343;MM475343;COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1;;499.66;4.89;11533398;CHEMBL205447;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870776/target=_blank>CHEMBL870776</a>;;-4.7;Ghosh S, Elder A, Guo J, Mani U, Patane M, Carson K, Ye Q, Bennett R, Chi S, Jenkins T, Guan B, Kolbeck R, Smith S, Zhang C, LaRosa G, Jaffee B, Yang H, Eddy P, Lu C, Uttamsingh V, Horlick R, Harriman G, Flynn D.: Design, synthesis, and progress toward optimization of potent small molecule antagonists of CC chemokine receptor 8 (CCR8). J Med Chem, Volume 49 (9), 2006;CACO-2;0.000019952623149688786
MM475363;MM475363;CN(C(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1;;342.4;4.9;11962096;CHEMBL206886;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-5.17;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000006760829753919819
MM475383;MM475383;CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1;;651.33;7.14;11952815;CHEMBL210151;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853095/target=_blank>CHEMBL853095</a>;;-4.89;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000012882495516931348
MM475385;MM475385;CC#Cc1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O;;563.48;6.91;11953254;CHEMBL210913;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853095/target=_blank>CHEMBL853095</a>;;-5.04;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000009120108393559096
MM475396;MM475396;CC(C)c1nnc2ccc(-c3nc[nH]c3-c3cc(F)ccc3F)cn12;;339.35;4.19;23647350;CHEMBL214152;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL869164/target=_blank>CHEMBL869164</a>;;-4.49;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.00003235936569296281
MM475398;MM475398;CC(C)c1nnc2ccc(-c3cn[nH]c3-c3cc(F)ccc3F)cn12;;339.35;4.19;23647348;CHEMBL214198;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL869164/target=_blank>CHEMBL869164</a>;;-4.74;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.000018197008586099827
MM30965;MM30965;COc1ccccc1CC(c1ccccc1)N1CCNCC1;PFTJCYRHNKTTTO-UHFFFAOYSA-N;296.41;2.88;44414722;CHEMBL214335;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120627/target=_blank>CHEMBL1120627</a>;;-4.43;Fray MJ, Fish PV, Allan GA, Bish G, Clarke N, Eccles R, Harrison AC, Le Net JL, Phillips SC, Regan N, Sobry C, Stobie A, Wakenhut F, Westbrook D, Westbrook SL, Whitlock GA.: Second generation N-(1,2-diphenylethyl)piperazines as dual serotonin and noradrenaline reuptake inhibitors: improving metabolic stability and reducing ion channel activity. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.00003715352290971728
MM475404;MM475404;O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1;;401.22;3.33;11647012;CHEMBL217053;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL908270/target=_blank>CHEMBL908270</a>;;-4.89;Ulven T, Receveur JM, Grimstrup M, Rist Ă�, Frimurer TM, Gerlach LO, Mathiesen JM, Kostenis E, Uller L, HĂ¶gberg T.: Novel selective orally active CRTH2 antagonists for allergic inflammation developed from in silico derived hits. J Med Chem, Volume 49 (23), 2006;CACO-2;0.000012882495516931348
MM475406;MM475406;CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;495.6;4.3;16105788;CHEMBL218375;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855764/target=_blank>CHEMBL855764</a>;;-4.62;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.0000239883291901949
MM475410;MM475410;CCNC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;494.62;3.87;16105889;CHEMBL220701;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855764/target=_blank>CHEMBL855764</a>;;-4.66;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.00002187761623949552
MM472530;MM472530;COc1nn(CSP(=S)(OC)OC)c(=O)s1;;302.34;1.52;;CHEMBL226651;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.42;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000038018939632056124
MM472525;MM472525;CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1;;352.48;4.45;;CHEMBL226968;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.39;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.0000407380277804113
MM475423;MM475423;O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21;;426.52;4.64;11965389;CHEMBL228605;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887268/target=_blank>CHEMBL887268</a>;;-5.6;Raboisson P, Desjarlais RL, Reed R, Lattanze J, Chaikin M, Manthey CL, Tomczuk BE, MarugĂˇn JJ.: Identification of novel short chain 4-substituted indoles as potent alphavbeta3 antagonist using structure-based drug design. Eur J Med Chem, Volume 42 (3), 2007;CACO-2;0.0000025118864315095823
MM475431;MM475431;COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl;;529.06;5.77;54720332;CHEMBL230532;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894282/target=_blank>CHEMBL894282</a>;;-5.64;Li H, Linton A, Tatlock J, Gonzalez J, Borchardt A, Abreo M, Jewell T, Patel L, Drowns M, Ludlum S, Goble M, Yang M, Blazel J, Rahavendran R, Skor H, Shi S, Lewis C, Fuhrman S.: Allosteric inhibitors of hepatitis C polymerase: discovery of potent and orally bioavailable carbon-linked dihydropyrones. J Med Chem, Volume 50 (17), 2007;CACO-2;0.0000022908676527677747
MM475432;MM475432;COc1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl;;511.02;5.27;54736487;CHEMBL230533;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894282/target=_blank>CHEMBL894282</a>;;-5.17;Li H, Linton A, Tatlock J, Gonzalez J, Borchardt A, Abreo M, Jewell T, Patel L, Drowns M, Ludlum S, Goble M, Yang M, Blazel J, Rahavendran R, Skor H, Shi S, Lewis C, Fuhrman S.: Allosteric inhibitors of hepatitis C polymerase: discovery of potent and orally bioavailable carbon-linked dihydropyrones. J Med Chem, Volume 50 (17), 2007;CACO-2;0.000006760829753919819
MM475439;MM475439;Cn1cncc1CN1CC(N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;576.7;2.91;17758539;CHEMBL232526;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.3;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00005011872336272725
MM475440;MM475440;O=C(O)CN1C(=O)C(NC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21;;438.29;3.31;9980551;CHEMBL232627;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889964/target=_blank>CHEMBL889964</a>;;-4.96;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000010964781961431852
MM475443;MM475443;O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO;;446.92;1.68;10026604;CHEMBL233035;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889964/target=_blank>CHEMBL889964</a>;;-4.85;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000014125375446227555
MM475460;MM475460;Cn1cnc(S(=O)(=O)N(CCn2cccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;504.62;2.15;17759285;CHEMBL234578;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.28;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00005248074602497723
MM475461;MM475461;Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;559.57;3.46;17758113;CHEMBL234579;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.14;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00007244359600749906
MM475463;MM475463;O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1;;419.89;1.92;10477191;CHEMBL234951;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889964/target=_blank>CHEMBL889964</a>;;-4.54;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000028840315031266056
MM475490;MM475490;COc1cccc(OC)c1CNC(=O)c1cc2cc(CC(C)NCC(O)c3ccc(O)c(CO)c3)ccc2[nH]1;WTBGOYCHEVMMHF-CLYVBNDRSA-N;533.63;3.57;10324803;CHEMBL237501;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL899321/target=_blank>CHEMBL899321</a>;;-4.85;Brown AD, Bunnage ME, Glossop PA, Holbrook M, Jones RD, Lane CA, Lewthwaite RA, Mantell S, Perros-Huguet C, Price DA, Webster R.: The discovery of indole-derived long acting beta2-adrenoceptor agonists for the treatment of asthma and COPD. Bioorg Med Chem Lett, Volume 17 (22), 2007;CACO-2;0.000014125375446227555
MM475495;MM475495;CC1OC(c2ccc(Cl)cc2)OCC1NC(=O)Cc1ccccc1;;345.83;3.5;44435079;CHEMBL238765;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.16;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.0000069183097091893625
MM475497;MM475497;CC1OC(C=Cc2ccccc2)OCC1NC(=O)Cc1ccccc1;;337.42;3.19;44435127;CHEMBL238995;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475503;MM475503;O=C(Cc1ccccc1)NC1COC(C=Cc2ccccc2)OC1;;323.39;2.8;44435125;CHEMBL239851;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.1;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007943282347242822
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050862/target=_blank>CHEMBL1050862</a>;;-5.92;Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, ArnĂ©r ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.: Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis. J Med Chem, Volume 52 (20), 2009;CACO-2;0.0000012022644346174132
MM475510;MM475510;C=C(c1ccccc1)C1OCC(N)CO1;;205.26;1.4;44438013;CHEMBL240618;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475533;MM475533;CC(C)CC(CCNC(=O)C(C)CCNC(=O)C(CCN)C(C)C)C(=O)O;;385.55;2;23631915;CHEMBL244341;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.03;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000009332543007969905
MM475534;MM475534;CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1;;502.7;6.76;16741239;CHEMBL244347;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895733/target=_blank>CHEMBL895733</a>;;-5.47;Baxter EW, Conway KA, Kennis L, Bischoff F, Mercken MH, Winter HL, Reynolds CH, Tounge BA, Luo C, Scott MK, Huang Y, Braeken M, Pieters SM, Berthelot DJ, Masure S, Bruinzeel WD, Jordan AD, Parker MH, Boyd RE, Qu J, Alexander RS, Brenneman DE, Reitz AB.: 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead. J Med Chem, Volume 50 (18), 2007;CACO-2;0.0000033884415613920275
MM475539;MM475539;NCCCCC(CC(=O)NC(CC(=O)O)Cc1ccccc1)NC(=O)CC(N)CO;;422.53;-0.1;23630625;CHEMBL244543;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.15;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000007079457843841373
MM475540;MM475540;CC(N)CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)O)Cc1ccccc1;;406.53;0.93;23630621;CHEMBL244544;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.21;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000006165950018614822
MM475541;MM475541;CC(C)CC(CNC(=O)C(C)CNC(=O)C(CN)C(C)C)C(=O)O;;343.47;0.83;23630627;CHEMBL244545;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.15;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000007079457843841373
MM475543;MM475543;CC(N)CC(=O)NC(CCCCN)CC(=O)O;;245.32;-0.19;23630629;CHEMBL244755;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.11;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000007762471166286912
MM475544;MM475544;CC(C)CC(CC(=O)O)NC(=O)C(C)CN;;230.31;0.59;23630523;CHEMBL244776;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.08;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000008317637711026709
MM475545;MM475545;CC(C)CC(CC(=O)O)NC(=O)CC(C)N;;230.31;0.73;23630821;CHEMBL244777;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-6.89;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000012882495516931348
MM475548;MM475548;C=C(c1ccccc1)[C@H]1OC[C@H](N)CO1;;205.26;1.4;;CHEMBL245415;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475564;MM475564;C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1;;345.83;3.5;;CHEMBL246853;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475572;MM475572;C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)C(C)O1;;337.42;3.19;44438159;CHEMBL247259;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.12;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007585775750291836
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885401/target=_blank>CHEMBL885401</a>;;-5.58;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000026302679918953817
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885402/target=_blank>CHEMBL885402</a>;;-5.48;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000033113112148259077
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885403/target=_blank>CHEMBL885403</a>;;-5.57;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000026915348039269138
MM475574;MM475574;Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1;;520.53;1.03;10625791;CHEMBL247486;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885408/target=_blank>CHEMBL885408</a>;;-5.61;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000024547089156850284
MM475621;MM475621;Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCON=C(N)N)c2F)nc1;;449.44;1.68;44448299;CHEMBL254784;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5.68;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000020892961308540407
MM475647;MM475647;N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCON=C(N)N;;435.41;1.37;9867609;CHEMBL257543;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5.07;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.00000851138038202376
MM475653;MM475653;Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F;;454.46;3.44;11236372;CHEMBL258018;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-4.89;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000012882495516931348
MM475655;MM475655;N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCON=C(N)N;;452.41;2.11;11328459;CHEMBL258198;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5.33;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000004677351412871981
MM475657;MM475657;CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N;;449.44;1.71;11751278;CHEMBL258225;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-6.52;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000003019951720402019
MM475661;MM475661;COc1cc2c(cc1OC)CN(Cc1ccc3ccccc3c1)CC2;;333.43;4.42;2838648;CHEMBL259094;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.75;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00017782794100389227
MM475662;MM475662;COc1cc2c(cc1OC)CN(Cc1ccc3cc(O)ccc3c1)CC2;;349.43;4.12;44451766;CHEMBL259095;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.63;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00023442288153199226
MM18934;MM18934;COc1cc2c(cc1OC)CN(CCCC1CCCc3cc(OC)c(OC)cc31)CC2;ILEQWDOJJVJXBN-UHFFFAOYSA-N;425.57;4.98;24945196;CHEMBL259366;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.36;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0004365158322401661
MM19075;MM19075;COc1ccc2c(c1)CCCC2CCCN1CCc2cc(OC)c(OC)cc2C1;HJBMLYTXOFQZDS-UHFFFAOYSA-N;395.54;4.97;24945194;CHEMBL259367;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.45;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0003548133892335753
MM475665;MM475665;COc1cc2c(cc1OC)CN(Cc1cccc(-c3ccccc3)c1)CC2;;359.47;4.93;44451886;CHEMBL259370;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.44;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0003630780547701014
MM18933;MM18933;COc1cc2c(cc1OC)CN(CCCC1CCCc3c(OC)cccc31)CC2;HHPVCRYYLOFYGE-UHFFFAOYSA-N;395.54;4.97;44451264;CHEMBL259582;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.98;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00010471285480508996
MM475667;MM475667;COc1cc2c(cc1OC)CN(Cc1ccccc1-c1ccccc1)CC2;;359.47;4.93;44451887;CHEMBL259791;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.73;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00018620871366628676
MM475669;MM475669;COc1cc2c(cc1OC)CN(C(=O)c1ccc3ccccc3c1)CC2;;347.41;4.06;7924764;CHEMBL259949;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.38;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0004168693834703355
MM475045;MM475045;COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1;;333.82;3.46;;CHEMBL260259;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932530/target=_blank>CHEMBL932530</a>;;-4.8;Fish PV, Deur C, Gan X, Greene K, Hoople D, Mackenny M, Para KS, Reeves K, Ryckmans T, Stiff C, Stobie A, Wakenhut F, Whitlock GA.: Design and synthesis of morpholine derivatives. SAR for dual serotonin & noradrenaline reuptake inhibition. Bioorg Med Chem Lett, Volume 18 (8), 2008;CACO-2;0.00001584893192461114
MM475670;MM475670;COc1ccc2cc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2c1;;377.44;4.06;28232208;CHEMBL260321;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.91;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0001230268770812381
MM475671;MM475671;COc1cc2c(cc1OC)CN(C(=O)c1ccc3cc(O)ccc3c1)CC2;;363.41;3.76;44451797;CHEMBL260323;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.72;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00019054607179632462
MM19074;MM19074;COc1ccc2c(c1)CCC=C2CCCN1CCc2cc(OC)c(OC)cc2C1;CIZNGVIPVFMLRQ-UHFFFAOYSA-N;393.53;4.88;24945109;CHEMBL260377;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.82;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00015135612484362088
MM19071;MM19071;COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)=CCC2;NLSOIGZWHUMJEN-UHFFFAOYSA-N;393.53;4.88;24945108;CHEMBL260499;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.48;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0003311311214825911
MM475672;MM475672;COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2;;375.47;4.63;25113688;CHEMBL260505;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-4.22;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000060255958607435806
MM475673;MM475673;COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(O)cc3)cc1)CC2;;389.45;4.27;44451909;CHEMBL260508;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.56;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0002754228703338166
MM475674;MM475674;COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2;QBMVDXXIQASRIE-QGMBQPNBSA-N;393.53;4.88;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-4.41;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.000038904514499428046
MM475674;MM475674;COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2;QBMVDXXIQASRIE-QGMBQPNBSA-N;393.53;4.88;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-4.41;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000038904514499428046
MM18932;MM18932;COc1cc2c(cc1OC)CN(CCCC1=CCCc3cc(OC)c(OC)cc31)CC2;BVIGBAHRVHMUBL-UHFFFAOYSA-N;423.55;4.89;24945110;CHEMBL261802;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.99;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00010232929922807536
MM475683;MM475683;COc1cccc2c1CCC/C2=C\CCN1CCCCC1;OQZQEGAAANHHRE-CXUHLZMHSA-N;285.43;4.29;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.59;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0002570395782768865
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108562/target=_blank>CHEMBL1108562</a>;;-4.31;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.00004897788193684466
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050862/target=_blank>CHEMBL1050862</a>;;-4.76;Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, ArnĂ©r ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.: Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis. J Med Chem, Volume 52 (20), 2009;CACO-2;0.000017378008287493764
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.08;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00008317637711026709
MM475051;MM475051;CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1;;320.39;4.69;25022704;CHEMBL273208;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933949/target=_blank>CHEMBL933949</a>;;-4.72;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.000019054607179632484
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1016135/target=_blank>CHEMBL1016135</a>;;-5.82;Ettari R, Micale N, Schirmeister T, Gelhaus C, Leippe M, Nizi E, Di Francesco ME, Grasso S, ZappalĂ  M.: Novel peptidomimetics containing a vinyl ester moiety as highly potent and selective falcipain-2 inhibitors. J Med Chem, Volume 52 (7), 2009;CACO-2;0.0000015135612484362072
MM475729;MM475729;Cc1nc(C(C)C)n(C2CC3CCC(C2)N3CCC(NC(=O)C2CCC(F)(F)CC2)c2ccccc2)n1;;513.68;5.95;49768863;CHEMBL1649912;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019467/target=_blank>CHEMBL1019467</a>;;-4.59;Barber CG, Blakemore DC, Chiva JY, Eastwood RL, Middleton DS, Paradowski KA.: 1-Amido-1-phenyl-3-piperidinylbutanes--CCR5 antagonists for the treatment of HIV: part 2. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.000025703957827688645
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-6.96;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000010964781961431852
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-7.64;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000022908676527677746
MM475789;MM475789;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(N)=O;;610.71;-0.2;11527329;CHEMBL370813;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-7.41;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000003890451449942805
MM475790;MM475790;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(NCCN(C)C)sc2c1;;675.87;3.38;509604;CHEMBL371045;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.58;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000026302679918953814
MM475791;MM475791;NC(Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCSC1;;330.43;2.9;23645389;CHEMBL371757;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863904/target=_blank>CHEMBL863904</a>;;-5.25;Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ.: Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 16 (1), 2006;CACO-2;0.000005623413251903491
MM475795;MM475795;CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1;;493.63;4.47;10391001;CHEMBL374939;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL855764/target=_blank>CHEMBL855764</a>;;-4.47;Jenkins TJ, Guan B, Dai M, Li G, Lightburn TE, Huang S, Freeze BS, Burdi DF, Jacutin-Porte S, Bennett R, Chen W, Minor C, Ghosh S, Blackburn C, Gigstad KM, Jones M, Kolbeck R, Yin W, Smith S, Cardillo D, Ocain TD, Harriman GC.: Design, synthesis, and evaluation of naphthalene-sulfonamide antagonists of human CCR8. J Med Chem, Volume 50 (3), 2007;CACO-2;0.000033884415613920276
MM475809;MM475809;CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12;;340.33;4.45;9949821;CHEMBL379866;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL869164/target=_blank>CHEMBL869164</a>;;-4.54;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.000028840315031266056
MM475810;MM475810;c1ccc2c(-c3ccncc3)c[nH]c2c1;;194.24;3.23;644354;CHEMBL380071;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-4.62;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.0000239883291901949
MM475811;MM475811;O=S(=O)(Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1;;349.42;4.03;44410735;CHEMBL380132;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-5.03;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000009332543007969906
MM475812;MM475812;C#Cc1ccc2c(c1)C(=O)N(C(C)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O;;549.45;6.52;11706629;CHEMBL380214;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853095/target=_blank>CHEMBL853095</a>;;-4.79;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.0000162181009735893
MM475816;MM475816;O=C(NOCc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1;;358.4;4.48;11674857;CHEMBL380639;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-5.14;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000007244359600749906
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-7.14;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.00000007244359600749906
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-6.57;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000002691534803926914
MM475817;MM475817;CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O;;610.71;-0.2;;CHEMBL380938;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-7.24;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000000057543993733715665
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-5.52;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000030199517204020193
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-6.07;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000008511380382023759
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865286/target=_blank>CHEMBL865286</a>;;-6.15;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000007079457843841374
MM475821;MM475821;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ADEWZYKOSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-5.87;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000013489628825916533
MM475823;MM475823;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(N(C)CCCN(C)C)sc2c1;;703.93;3.79;509668;CHEMBL382110;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-5.07;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00000851138038202376
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-5.39;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000004073802778041131
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-5.92;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000012022644346174132
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865286/target=_blank>CHEMBL865286</a>;;-5.48;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000033113112148259077
MM475826;MM475826;CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-SDPVFGLVSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-5.85;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000014125375446227554
MM475829;MM475829;CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(C(F)(F)F)cc1;;684.88;7.51;11952816;CHEMBL383727;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853095/target=_blank>CHEMBL853095</a>;;-5.02;Parks DJ, LaFrance LV, Calvo RR, Milkiewicz KL, MarugĂˇn JJ, Raboisson P, Schubert C, Koblish HK, Zhao S, Franks CF, Lattanze J, Carver TE, Cummings MD, Maguire D, Grasberger BL, Maroney AC, Lu T.: Enhanced pharmacokinetic properties of 1,4-benzodiazepine-2,5-dione antagonists of the HDM2-p53 protein-protein interaction through structure-based drug design. Bioorg Med Chem Lett, Volume 16 (12), 2006;CACO-2;0.000009549925860214369
MM475836;MM475836;CC(C)c1nnc2ccc(-c3cnoc3-c3cc(F)ccc3F)cn12;;340.33;4.45;23647349;CHEMBL386033;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL869164/target=_blank>CHEMBL869164</a>;;-4.54;McClure KF, Letavic MA, Kalgutkar AS, Gabel CA, Audoly L, Barberia JT, Braganza JF, Carter D, Carty TJ, Cortina SR, Dombroski MA, Donahue KM, Elliott NC, Gibbons CP, Jordan CK, Kuperman AV, Labasi JM, Laliberte RE, McCoy JM, Naiman BM, Nelson KL, Nguyen HT, Peese KM, Sweeney FJ, Taylor TJ, Trebino CE, Abramov YA, Laird ER, Volberg WA, Zhou J, Bach J, Lombardo F.: Structure-activity relationships of triazolopyridine oxazole p38 inhibitors: identification of candidates for clinical development. Bioorg Med Chem Lett, Volume 16 (16), 2006;CACO-2;0.000028840315031266056
MM472519;MM472519;c1ccc(Nc2ccccc2)cc1;DMBHHRLKUKUOEG-UHFFFAOYSA-N;169.23;3.43;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.35;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.00004466835921509635
MM472521;MM472521;CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1;;296.37;3.27;;CHEMBL387744;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.42;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000038018939632056124
MM475839;MM475839;NCCCCC(N)CC(=O)NC(CC(=O)O)Cc1ccccc1;;321.42;1.04;23630521;CHEMBL388214;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.12;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000007585775750291836
MM472529;MM472529;CC(C)OP(=O)(OC(C)C)SCc1ccccc1;FCOAHACKGGIURQ-UHFFFAOYSA-N;288.35;4.88;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.35;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.00004466835921509635
MM475840;MM475840;CC(CC(=O)O)NC(=S)CC(N)C(C)C;;232.35;1.14;23630525;CHEMBL388427;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-6.91;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000012302687708123812
MM472531;MM472531;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;;304.35;3.58;;CHEMBL388560;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.42;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.000038018939632056124
MM475845;MM475845;CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21;;312.37;3.39;3013096;CHEMBL390282;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109068/target=_blank>CHEMBL1109068</a>;;-5.66;LaPorte MG, Draper TL, Miller LE, Blackledge CW, Leister LK, Amparo E, Hussey AR, Young DC, Chunduru SK, Benetatos CA, Rhodes G, Gopalsamy A, Herbertz T, Burns CJ, Condon SM.: The discovery and structure-activity relationships of pyrano[3,4-b]indole based inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 20 (9), 2010;CACO-2;0.0000021877616239495517
MM475852;MM475852;C[C@@H]1O[C@H](c2ccc(Cl)cc2)OC[C@H]1N;;227.69;2.1;;CHEMBL391607;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.16;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.0000069183097091893625
MM475861;MM475861;Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;563.69;4.3;17758781;CHEMBL392233;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.92;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000012022644346174132
MM475867;MM475867;O=C(Cc1ccccc1)N[C@H]1CO[C@H](/C=C/c2ccccc2)OC1;;323.39;2.8;;CHEMBL392590;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.14;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007244359600749906
MM475874;MM475874;C=C(c1ccccc1)C1OCC(N)C(C)O1;;219.28;1.79;44438014;CHEMBL393300;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.14;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007244359600749906
MM475875;MM475875;C=C(c1ccccc1)[C@@H]1OC[C@@H](N)[C@H](C)O1;;219.28;1.79;;CHEMBL393301;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475876;MM475876;Cn1cnc(S(=O)(=O)N(Cc2ccccn2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;502.6;2.24;17758219;CHEMBL393326;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.62;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.0000239883291901949
MM475878;MM475878;CC(C)CC(NCCN)c1cccc(F)c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1;;592.59;4.65;24180646;CHEMBL393576;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL899751/target=_blank>CHEMBL899751</a>;;-5.17;Jiang W, Tucci FC, Tran JA, Fleck BA, Wen J, Markison S, Marinkovic D, Chen CW, Arellano M, Hoare SR, Johns M, Foster AC, Saunders J, Chen C.: Pyrrolidinones as potent functional antagonists of the human melanocortin-4 receptor. Bioorg Med Chem Lett, Volume 17 (20), 2007;CACO-2;0.000006760829753919819
MM475882;MM475882;Cc1noc(C)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1;;517.62;3.11;17758426;CHEMBL394147;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.17;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00006760829753919819
MM475894;MM475894;NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21;;402.86;2.06;10476254;CHEMBL395955;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889964/target=_blank>CHEMBL889964</a>;;-5.15;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.000007079457843841373
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885401/target=_blank>CHEMBL885401</a>;;-5.79;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000016218100973589298
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885402/target=_blank>CHEMBL885402</a>;;-5.77;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000001698243652461746
MM475902;MM475902;CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C;;472.62;5.41;454457;CHEMBL396609;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885403/target=_blank>CHEMBL885403</a>;;-5.85;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000014125375446227554
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885401/target=_blank>CHEMBL885401</a>;;-5.74;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000018197008586099826
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885402/target=_blank>CHEMBL885402</a>;;-5.7;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000019952623149688787
MM475903;MM475903;CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C;;472.62;5.41;;CHEMBL396848;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885403/target=_blank>CHEMBL885403</a>;;-5.67;Yang XW, Guo QM, Wang Y, Xu W, Tian L, Tian XJ.: Intestinal permeability of antivirus constituents from the fruits of Eucalyptus globulus Labill. in Caco-2 Cell Model. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000021379620895022326
MM475906;MM475906;CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12;;383.45;3.03;11440492;CHEMBL397237;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL893611/target=_blank>CHEMBL893611</a>;;-4.86;Hunt F, Austin C, Austin R, Bonnert R, Cage P, Christie J, Christie M, Dixon C, Hill S, Jewell R, Martin I, Robinson D, Willis P.: SAR studies on thiazolo[4,5-d]pyrimidine based CXCR2 antagonists involving a novel tandem displacement reaction. Bioorg Med Chem Lett, Volume 17 (10), 2007;CACO-2;0.000013803842646028839
MM475908;MM475908;CCCC(CC(C)NC(=O)C(C)CC(NC(=O)C(Cc1ccccc1)CC(C)N)C(C)C)C(=O)O;;489.7;4.15;23631917;CHEMBL397682;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896859/target=_blank>CHEMBL896859</a>;;-7.01;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.00000009772372209558111
MM475909;MM475909;O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1;;433.92;2.17;10094429;CHEMBL397688;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889964/target=_blank>CHEMBL889964</a>;;-5;Birch AM, Kenny PW, Oikonomakos NG, Otterbein L, Schofield P, Whittamore PR, Whalley DP.: Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors. Bioorg Med Chem Lett, Volume 17 (2), 2007;CACO-2;0.00001
MM475911;MM475911;CC1OC(c2ccc(Cl)cc2)OCC1N;;227.69;2.1;44438006;CHEMBL398078;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923279/target=_blank>CHEMBL923279</a>;;-5.15;Gu K, Bi L, Zhao M, Wang C, Ju J, Peng S.: Toward the development of chemoprevention agents. Part II: Chemo-enzymatic synthesis and anti-inflammatory activities of a new class of 5-amino-2-substitutedphenyl-1,3-dioxacycloalkanes. Bioorg Med Chem, Volume 15 (18), 2007;CACO-2;0.000007079457843841373
MM475912;MM475912;O=C(O)COc1ccc(Cl)cc1C1CCCCCC1;;282.77;4.24;11514705;CHEMBL398126;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL888201/target=_blank>CHEMBL888201</a>;;-4.67;Sandham DA, Aldcroft C, Baettig U, Barker L, Beer D, Bhalay G, Brown Z, Dubois G, Budd D, Bidlake L, Campbell E, Cox B, Everatt B, Harrison D, Leblanc CJ, Manini J, Profit R, Stringer R, Thompson KS, Turner KL, Tweed MF, Walker C, Watson SJ, Whitebread S, Willis J, Williams G, Wilson C.: 2-Cycloalkyl phenoxyacetic acid CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 17 (15), 2007;CACO-2;0.000021379620895022323
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988138/target=_blank>CHEMBL988138</a>;;-4.57;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00002691534803926914
MM475952;MM475952;N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCON=C(N)N;;470.4;2.25;11351875;CHEMBL403310;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5.59;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.0000025703957827688647
MM475953;MM475953;N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCON=C(N)N;;468.87;2.63;11225163;CHEMBL403359;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.00001
Chembl403441;MM468380;CCOc1ccccc1CC(c1ccccc1)N1CCNCC1;CVFBVSUFNWOPLD-LJQANCHMSA-N;310.44;3.27;16043230;CHEMBL403441;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120627/target=_blank>CHEMBL1120627</a>;;-4.44;Fray MJ, Fish PV, Allan GA, Bish G, Clarke N, Eccles R, Harrison AC, Le Net JL, Phillips SC, Regan N, Sobry C, Stobie A, Wakenhut F, Westbrook D, Westbrook SL, Whitlock GA.: Second generation N-(1,2-diphenylethyl)piperazines as dual serotonin and noradrenaline reuptake inhibitors: improving metabolic stability and reducing ion channel activity. Bioorg Med Chem Lett, Volume 20 (12), 2010;CACO-2;0.0000363078054770101
MM475960;MM475960;N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCON=C(N)N;;434.42;1.97;11293438;CHEMBL404025;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL934698/target=_blank>CHEMBL934698</a>;;-5.34;Kreutter KD, Lu T, Lee L, Giardino EC, Patel S, Huang H, Xu G, Fitzgerald M, Haertlein BJ, Mohan V, Crysler C, Eisennagel S, Dasgupta M, McMillan M, Spurlino JC, Huebert ND, Maryanoff BE, Tomczuk BE, Damiano BP, Player MR.: Orally efficacious thrombin inhibitors with cyanofluorophenylacetamide as the P2 motif. Bioorg Med Chem Lett, Volume 18 (9), 2008;CACO-2;0.000004570881896148752
MM19072;MM19072;COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)CCC2;CRXITWCKFZMSFG-UHFFFAOYSA-N;395.54;4.97;24945195;CHEMBL405372;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.77;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00016982436524617443
MM475967;MM475967;COc1ccc2c(c1)/C(=C/CCN1CCc3cc(OC)c(OC)cc3C1)CCC2;;393.53;4.88;;CHEMBL405448;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.18;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0006606934480075957
MM475968;MM475968;COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccccc3)cc1)CC2;;359.47;4.93;1067853;CHEMBL405615;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.85;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0001412537544622754
MM475969;MM475969;COc1ccc2cc(CN3CCc4cc(OC)c(OC)cc4C3)ccc2c1;;363.46;4.42;44451743;CHEMBL406088;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-4.73;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000018620871366628657
MM18929;MM18929;COc1cc2c(cc1OC)CN(CCC=C1CCCCC1)CC2;NERQQHBBXMVPQY-UHFFFAOYSA-N;315.46;4.34;44451249;CHEMBL408993;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.62;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.000239883291901949
MM475976;MM475976;CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1;;674.72;8.25;9917862;CHEMBL410414;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897342/target=_blank>CHEMBL897342</a>;;-6.4;Li J, Bronk BS, Dirlam JP, Blize AE, Bertinato P, Jaynes BH, Hickman A, Miskell C, Pillai UA, Tibbitts JS, Haven ML, Kolosko NL, Barry CJ, Manion TB.: In vitro and in vivo profile of 5-[(4'-trifluoromethyl-biphenyl-2-carbonyl)-amino]-1H-indole-2-carboxylic acid benzylmethyl carbamoylamide (dirlotapide), a novel potent MTP inhibitor for obesity. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000003981071705534969
MM475976;MM475976;CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1;;674.72;8.25;9917862;CHEMBL410414;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897343/target=_blank>CHEMBL897343</a>;;-6.52;Li J, Bronk BS, Dirlam JP, Blize AE, Bertinato P, Jaynes BH, Hickman A, Miskell C, Pillai UA, Tibbitts JS, Haven ML, Kolosko NL, Barry CJ, Manion TB.: In vitro and in vivo profile of 5-[(4'-trifluoromethyl-biphenyl-2-carbonyl)-amino]-1H-indole-2-carboxylic acid benzylmethyl carbamoylamide (dirlotapide), a novel potent MTP inhibitor for obesity. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000003019951720402019
MM18931;MM18931;COc1cc2c(cc1OC)CN(CCCC1=CCCc3c(OC)cccc31)CC2;BKLBMMUVHQYDCN-UHFFFAOYSA-N;393.53;4.88;24945105;CHEMBL415560;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.94;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0001148153621496883
MM475993;MM475993;Cn1cc(C#N)c2ccc(NC(=O)NOCc3ccccc3)cc21;;320.35;3.3;44410595;CHEMBL426498;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870727/target=_blank>CHEMBL870727</a>;;-4.72;Beevers RE, Buckley GM, Davies N, Fraser JL, Galvin FC, Hannah DR, Haughan AF, Jenkins K, Mack SR, Pitt WR, Ratcliffe AJ, Richard MD, Sabin V, Sharpe A, Williams SC.: Novel indole inhibitors of IMPDH from fragments: synthesis and initial structure-activity relationships. Bioorg Med Chem Lett, Volume 16 (9), 2006;CACO-2;0.000019054607179632484
MM475998;MM475998;Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21;;501.62;2.81;17758316;CHEMBL428712;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.34;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.000045708818961487516
MM476011;MM476011;CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2nc(NCCN3CCCC3)sc2c1;;701.91;3.91;509608;CHEMBL436082;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL836787/target=_blank>CHEMBL836787</a>;;-4.66;Surleraux DL, de Kock HA, Verschueren WG, Pille GM, Maes LJ, Peeters A, Vendeville S, De Meyer S, Azijn H, Pauwels R, de Bethune MP, King NM, Prabu-Jeyabalan M, Schiffer CA, Wigerinck PB.: Design of HIV-1 protease inhibitors active on multidrug-resistant virus. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00002187761623949552
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864081/target=_blank>CHEMBL864081</a>;;-5.85;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000014125375446227554
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL864082/target=_blank>CHEMBL864082</a>;;-5.88;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000013182567385564074
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865286/target=_blank>CHEMBL865286</a>;;-6;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.000001
MM476012;MM476012;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O;CQTYKIZQGJDXFK-ULBASCLCSA-N;727.82;1.91;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865287/target=_blank>CHEMBL865287</a>;;-6.05;Liederer BM, Fuchs T, Vander Velde D, Siahaan TJ, Borchardt RT.: Effects of amino acid chirality and the chemical linker on the cell permeation characteristics of cyclic prodrugs of opioid peptides. J Med Chem, Volume 49 (4), 2006;CACO-2;0.0000008912509381337459
MM476013;MM476013;CCN1CCC(C(=O)NC2(C(=O)O)CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1;;576.14;5.72;11563243;CHEMBL436753;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL870776/target=_blank>CHEMBL870776</a>;;-4.08;Ghosh S, Elder A, Guo J, Mani U, Patane M, Carson K, Ye Q, Bennett R, Chi S, Jenkins T, Guan B, Kolbeck R, Smith S, Zhang C, LaRosa G, Jaffee B, Yang H, Eddy P, Lu C, Uttamsingh V, Horlick R, Harriman G, Flynn D.: Design, synthesis, and progress toward optimization of potent small molecule antagonists of CC chemokine receptor 8 (CCR8). J Med Chem, Volume 49 (9), 2006;CACO-2;0.00008317637711026709
MM476022;MM476022;O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1;;436.95;3.77;11453391;CHEMBL437908;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL912961/target=_blank>CHEMBL912961</a>;;-5.74;Allison BD, Phuong VK, McAtee LC, Rosen M, Morton M, Prendergast C, Barrett T, Lagaud G, Freedman J, Li L, Wu X, Venkatesan H, Pippel M, Woods C, Rizzolio MC, Hack M, Hoey K, Deng X, King C, Shankley NP, Rabinowitz MH.: Identification and optimization of anthranilic sulfonamides as novel, selective cholecystokinin-2 receptor antagonists. J Med Chem, Volume 49 (21), 2006;CACO-2;0.0000018197008586099826
MM476026;MM476026;COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2;;373.45;4.57;1966976;CHEMBL438729;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-3.61;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0002454708915685031
MM476042;MM476042;O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;378.22;2.68;25158453;CHEMBL444433;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-4.33;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.00004677351412871981
MM476053;MM476053;O=C(O)[C@@H]1Cc2ccccc2CN1;;177.2;0.79;;CHEMBL447576;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046167/target=_blank>CHEMBL1046167</a>;;-5.13;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.000007413102413009177
MM476055;MM476055;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1;ZTPJLOFUXLAVEN-VPPATSFHSA-N;656.73;5.56;135885130;CHEMBL447722;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL973473/target=_blank>CHEMBL973473</a>;;-4.85;Ruiz JF, Radics G, Windle H, Serra HO, SimplĂ­cio AL, Kedziora K, Fallon PG, Kelleher DP, Gilmer JF.: Design, synthesis, and pharmacological effects of a cyclization-activated steroid prodrug for colon targeting in inflammatory bowel disease. J Med Chem, Volume 52 (10), 2009;CACO-2;0.000014125375446227555
MM476080;MM476080;Cn1cnc(S(=O)(=O)N(Cc2cccc(-n3cccc3)c2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1;;566.69;3.64;44566101;CHEMBL460522;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967839/target=_blank>CHEMBL967839</a>;;-4.28;Van Voorhis WC, Rivas KL, Bendale P, Nallan L, HornĂ©y C, Barrett LK, Bauer KD, Smart BP, Ankala S, Hucke O, Verlinde CL, Chakrabarti D, Strickland C, Yokoyama K, Buckner FS, Hamilton AD, Williams DK, Lombardo LJ, Floyd D, Gelb MH.: Efficacy, pharmacokinetics, and metabolism of tetrahydroquinoline inhibitors of Plasmodium falciparum protein farnesyltransferase. Antimicrob Agents Chemother, Volume 51 (10), 2007;CACO-2;0.00005248074602497723
MM476089;MM476089;O=C(Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1)OCc1ccccc1;;454.31;5.5;25157288;CHEMBL466313;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-6.15;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000007079457843841374
MM476090;MM476090;O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1;;437.86;4.99;25157578;CHEMBL466314;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-6.52;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000003019951720402019
MM476091;MM476091;O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2c1;;411.77;3.05;25159237;CHEMBL466674;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-4.4;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.000039810717055349695
MM476092;MM476092;O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;454.31;4.77;25155343;CHEMBL466720;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-6.15;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000007079457843841374
MM476093;MM476093;O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1;;379.2;2.08;44574733;CHEMBL467091;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-4.33;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.00004677351412871981
MM476102;MM476102;CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc32)=C(O)C1C(C)(C)C;;404.53;3.68;135428568;CHEMBL469457;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945417/target=_blank>CHEMBL945417</a>;;-4.72;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.000019054607179632484
MM476103;MM476103;CC(C)(C)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1;;570.06;3.29;135874105;CHEMBL469881;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945417/target=_blank>CHEMBL945417</a>;;-4.82;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.000015135612484362071
Dofetilide;MM16908;CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1;IXTMWRCNAAVVAI-UHFFFAOYSA-N;441.58;1.98;71329;CHEMBL473;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889310/target=_blank>CHEMBL889310</a>;;-4.84;Singleton DH, Boyd H, Steidl-Nichols JV, Deacon M, Groot MJ, Price D, Nettleton DO, Wallace NK, Troutman MD, Williams C, Boyd JG.: Fluorescently labeled analogues of dofetilide as high-affinity fluorescence polarization ligands for the human ether-a-go-go-related gene (hERG) channel. J Med Chem, Volume 50 (13), 2007;CACO-2;0.00001445439770745928
MM475118;MM475118;CCOC(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;324.42;3.67;24962988;CHEMBL478834;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993586/target=_blank>CHEMBL993586</a>;;-4.55;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;CACO-2;0.00002818382931264455
MM473730;MM473730;CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1;PYZFRRVBPNGCBX-SECBINFHSA-N;311.86;2.48;11358855;CHEMBL480558;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL999316/target=_blank>CHEMBL999316</a>;;-4.37;Mayer SC, Kreft AF, Harrison B, Abou-Gharbia M, Antane M, Aschmies S, Atchison K, Chlenov M, Cole DC, Comery T, Diamantidis G, Ellingboe J, Fan K, Galante R, Gonzales C, Ho DM, Hoke ME, Hu Y, Huryn D, Jain U, Jin M, Kremer K, Kubrak D, Lin M, Lu P, Magolda R, Martone R, Moore W, Oganesian A, Pangalos MN, Porte A, Reinhart P, Resnick L, Riddell DR, Sonnenberg-Reines J, Stock JR, Sun SC, Wagner E, Wang T, Woller K, Xu Z, Zaleska MM, Zeldis J, Zhang M, Zhou H, Jacobsen JS.: Discovery of begacestat, a Notch-1-sparing gamma-secretase inhibitor for the treatment of Alzheimer's disease. J Med Chem, Volume 51 (23), 2008;CACO-2;0.00004265795188015926
MM473730;MM473730;CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1;PYZFRRVBPNGCBX-SECBINFHSA-N;311.86;2.48;11358855;CHEMBL480558;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111685/target=_blank>CHEMBL1111685</a>;;-4.38;Kreft AF, Martone R, Porte A.: Recent advances in the identification of gamma-secretase inhibitors to clinically test the Abeta oligomer hypothesis of Alzheimer's disease. J Med Chem, Volume 52 (20), 2009;CACO-2;0.00004168693834703355
MM476133;MM476133;CC(CC(=O)O)Nc1nccc(-c2cn[nH]c2-c2ccc(Cl)cc2)n1;;357.8;3.46;44591702;CHEMBL484341;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL985006/target=_blank>CHEMBL985006</a>;;-4.88;Humphries PS, Lafontaine JA, Agree CS, Alexander D, Chen P, Do QQ, Li LY, Lunney EA, Rajapakse RJ, Siegel K, Timofeevski SL, Wang T, Wilhite DM.: Synthesis and SAR of 4-substituted-2-aminopyrimidines as novel c-Jun N-terminal kinase (JNK) inhibitors. Bioorg Med Chem Lett, Volume 19 (8), 2009;CACO-2;0.000013182567385564074
MM476137;MM476137;CCC(C)CN1C(=O)c2ccccc2C(C(=O)O)C1c1cc2ccccc2o1;;377.44;4.84;44244518;CHEMBL485328;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL994689/target=_blank>CHEMBL994689</a>;;-4.73;Humphries PS, Benbow JW, Bonin PD, Boyer D, Doran SD, Frisbie RK, Piotrowski DW, Balan G, Bechle BM, Conn EL, Dirico KJ, Oliver RM, Soeller WC, Southers JA, Yang X.: Synthesis and SAR of 1,2,3,4-tetrahydroisoquinolin-1-ones as novel G-protein-coupled receptor 40 (GPR40) antagonists. Bioorg Med Chem Lett, Volume 19 (9), 2009;CACO-2;0.000018620871366628657
MM476148;MM476148;CN1CCCN(c2cncc(-c3cccc(C=CC(=O)O)c3)n2)CC1;;338.41;2.38;24811794;CHEMBL493937;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL960100/target=_blank>CHEMBL960100</a>;;-5.52;Qian K, Wang L, Cywin CL, Farmer BT, Hickey E, Homon C, Jakes S, Kashem MA, Lee G, Leonard S, Li J, Magboo R, Mao W, Pack E, Peng C, Prokopowicz A, Welzel M, Wolak J, Morwick T.: Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode. J Med Chem, Volume 52 (7), 2009;CACO-2;0.0000030199517204020193
MM476151;MM476151;Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1;;431.54;3.24;25129829;CHEMBL494270;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1025677/target=_blank>CHEMBL1025677</a>;;-4.51;Herberich B, Cao GQ, Chakrabarti PP, Falsey JR, Pettus L, Rzasa RM, Reed AB, Reichelt A, Sham K, Thaman M, Wurz RP, Xu S, Zhang D, Hsieh F, Lee MR, Syed R, Li V, Grosfeld D, Plant MH, Henkle B, Sherman L, Middleton S, Wong LM, Tasker AS.: Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J Med Chem, Volume 51 (20), 2008;CACO-2;0.00003090295432513592
MM476152;MM476152;Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1;;388.47;3.33;25129830;CHEMBL494272;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1025677/target=_blank>CHEMBL1025677</a>;;-4.4;Herberich B, Cao GQ, Chakrabarti PP, Falsey JR, Pettus L, Rzasa RM, Reed AB, Reichelt A, Sham K, Thaman M, Wurz RP, Xu S, Zhang D, Hsieh F, Lee MR, Syed R, Li V, Grosfeld D, Plant MH, Henkle B, Sherman L, Middleton S, Wong LM, Tasker AS.: Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J Med Chem, Volume 51 (20), 2008;CACO-2;0.000039810717055349695
MM476158;MM476158;Cc1cc(Cn2c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c(O)c3cc(F)ccc32)ccc1F;;480.49;4.54;54735545;CHEMBL496600;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008283/target=_blank>CHEMBL1008283</a>;;-5.28;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000005248074602497723
MM476162;MM476162;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1;;466.47;4.23;54735542;CHEMBL497206;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008283/target=_blank>CHEMBL1008283</a>;;-5.31;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000004897788193684467
MM476166;MM476166;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1;;426.47;3.84;54735533;CHEMBL497422;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008283/target=_blank>CHEMBL1008283</a>;;-5.15;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000007079457843841373
MM476209;MM476209;O=C(CO)Nc1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc2c1;;378.22;2.68;25158717;CHEMBL512969;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015825/target=_blank>CHEMBL1015825</a>;;-4.39;Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (11), 2009;CACO-2;0.0000407380277804113
MM476232;MM476232;CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)C(C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O;;584.09;3.63;135874106;CHEMBL528770;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945417/target=_blank>CHEMBL945417</a>;;-4.54;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.000028840315031266056
1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine;MM18286;COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1;PHRCDWVPTULQMT-UHFFFAOYSA-N;370.58;4.85;10474335;CHEMBL53325;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-3.36;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.0004365158322401661
MM476248;MM476248;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C;;413.48;2.86;45271813;CHEMBL550321;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.19;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00006456542290346549
MM476258;MM476258;NC(CC(=O)N1CCCC1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F;;451.41;2.81;45270958;CHEMBL552069;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.23;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00005888436553555884
MM476259;MM476259;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1;;431.46;2.76;45271791;CHEMBL552127;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.24;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000057543993733715664
MM474839;MM474839;O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1;;326.36;3.31;;CHEMBL552338;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1062506/target=_blank>CHEMBL1062506</a>;;-4.48;Fish PV, Wakenhut F, Ryckmans T, Stobie A.: Design, synthesis and evaluation of N-[(3S)-pyrrolidin-3-yl]benzamides as selective noradrenaline reuptake inhibitors: CNS penetration in a more polar template. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000033113112148259076
MM476261;MM476261;NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1;;384.51;2.57;44466345;CHEMBL552341;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-5.52;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000030199517204020193
MM476263;MM476263;Cn1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21;;319.45;3.94;44467177;CHEMBL552938;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-5.4;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000003981071705534969
MM476272;MM476272;c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1;;322.48;4.66;44467960;CHEMBL556714;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-7;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000001
MM472524;MM472524;COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C;;368.48;4.21;;CHEMBL55772;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905617/target=_blank>CHEMBL905617</a>;;-4.38;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;CACO-2;0.00004168693834703355
MM476275;MM476275;CC(C)(C)C(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;399.46;2.52;45273602;CHEMBL558322;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.3;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00005011872336272725
MM476276;MM476276;CC(C)(F)C(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;403.42;2.22;45101722;CHEMBL558323;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.21;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00006165950018614822
MM476277;MM476277;CN(CC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F;;461.43;2.14;45272682;CHEMBL558452;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.46;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00003467368504525317
MM476283;MM476283;CS(=O)(=O)NCC1CCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F;;393.43;0.9;45268436;CHEMBL559543;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.77;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00001698243652461746
MM476292;MM476292;c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1;;305.43;3.93;44467957;CHEMBL560535;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-5.22;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000006025595860743581
MM476306;MM476306;N#Cc1ccc(NCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)nc1;;417.44;2.73;45273573;CHEMBL563244;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.21;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00006165950018614822
MM476312;MM476312;NC(CC(=O)N1CCCC1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F;;383.41;1.88;44250174;CHEMBL563648;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.34;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000045708818961487516
MM476313;MM476313;N#Cc1ccc(OCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)nc1;;418.42;2.7;45268417;CHEMBL563849;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.38;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00004168693834703355
MM476317;MM476317;NC(CC(=O)N1CCCC1CNS(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F;;447.4;1.79;45269275;CHEMBL564283;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.28;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00005248074602497723
MM476321;MM476321;N#Cc1ccnc(OCC2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)c1;;418.42;2.7;45272664;CHEMBL565101;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060844/target=_blank>CHEMBL1060844</a>;;-4.44;Nordhoff S, LĂłpez-Canet M, Hoffmann-Enger B, Bulat S, Cerezo-GĂˇlvez S, Hill O, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: From lead to preclinical candidate: optimization of beta-homophenylalanine based inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000363078054770101
MM476323;MM476323;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12;;613.87;4.47;45486935;CHEMBL565298;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-5.9;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000012589254117941661
MM476324;MM476324;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nsnc12;;648.32;5.13;45102806;CHEMBL565324;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-6.43;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000003715352290971728
MM476326;MM476326;CC(C)(C)c1noc(C2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)n1;;410.44;3.41;45487888;CHEMBL565633;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.31;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00004897788193684466
MM476327;MM476327;CS(=O)(=O)N1CC(c2noc(C3CCCN3C(=O)CC(N)Cc3cc(F)c(F)cc3F)n2)C1;;487.5;1.47;45487920;CHEMBL566425;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.55;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00002818382931264455
MM476328;MM476328;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1cccc2nccnc12;;642.29;5.06;45486936;CHEMBL566574;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-5.98;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000010471285480508985
MM476329;MM476329;NC(CC(=O)N1CCCC1c1nc(-c2ncc(F)cc2F)no1)Cc1cc(F)c(F)cc1F;;467.4;3.45;45101723;CHEMBL566829;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.14;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00007244359600749906
MM476331;MM476331;NC(CC(=O)N1CCCC1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F;;394.4;2.99;45487930;CHEMBL567278;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.28;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00005248074602497723
MM476334;MM476334;CC(C)(F)c1nc(C2CCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)no1;;414.4;3.32;45102670;CHEMBL567728;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.21;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00006165950018614822
MM476336;MM476336;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12;;607.85;4.41;45486964;CHEMBL569391;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-5.32;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000478630092322638
MM476338;MM476338;O=C(Cc1cccc2ccccc12)Nc1cn(C2CC(NC(=O)c3ccccn3)C2)cn1;;425.49;3.75;10224259;CHEMBL569587;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048148/target=_blank>CHEMBL1048148</a>;;-4.68;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.00002089296130854041
MM476344;MM476344;N#Cc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1;;330.44;3.8;44466344;CHEMBL570317;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051053/target=_blank>CHEMBL1051053</a>;;-4.85;Lucas MC, Carter DS, Cai HY, Lee EK, Schoenfeld RC, Steiner S, Villa M, Weikert RJ, Iyer PS.: Novel, achiral aminoheterocycles as selective monoamine reuptake inhibitors. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000014125375446227555
MM476346;MM476346;O=C(NC(Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12;;674.78;5.1;45487002;CHEMBL570520;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-6.72;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000019054607179632483
MM476351;MM476351;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12;;652.3;4.52;45486985;CHEMBL571650;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-5.36;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.000004365158322401657
MM476352;MM476352;CC(=O)NC1CC(n2cnc(NC(=O)Cc3cccc4ccccc34)c2)C1;;362.43;3.06;45485630;CHEMBL571780;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048148/target=_blank>CHEMBL1048148</a>;;-4.76;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.000017378008287493764
MM476358;MM476358;Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O;;434.42;2.44;25195516;CHEMBL573829;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1044842/target=_blank>CHEMBL1044842</a>;;-4.32;Koltun DO, Zilbershtein TM, Migulin VA, Vasilevich NI, Parkhill EQ, Glushkov AI, McGregor MJ, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J.: Potent, orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors. Bioorg Med Chem Lett, Volume 19 (15), 2009;CACO-2;0.000047863009232263804
MM476362;MM476362;NC(N)=NCCCC(NC(=O)C1Cc2ccccc2CN1)C(=O)O;;333.39;-0.47;44613462;CHEMBL576424;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046167/target=_blank>CHEMBL1046167</a>;;-5.13;Cheng S, Zhang X, Wang W, Zhao M, Zheng M, Chang HW, Wu J, Peng S.: A class of novel N-(3S-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-L-amino acid derivatives: their synthesis, anti-thrombotic activity evaluation, and 3D QSAR analysis. Eur J Med Chem, Volume 44 (12), 2009;CACO-2;0.000007413102413009177
MM476369;MM476369;Cc1cccc(C(=O)NC2CC(n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1;;439.52;4.05;10114110;CHEMBL583658;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048148/target=_blank>CHEMBL1048148</a>;;-4.85;Helal CJ, Kang Z, Lucas JC, Gant T, Ahlijanian MK, Schachter JB, Richter KE, Cook JM, Menniti FS, Kelly K, Mente S, Pandit J, Hosea N.: Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease. Bioorg Med Chem Lett, Volume 19 (19), 2009;CACO-2;0.000014125375446227555
Nelfinavir;MM00528;Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C;QAGYKUNXZHXKMR-UHFFFAOYSA-N;567.8;4.75;64143;CHEMBL584;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945669/target=_blank>CHEMBL945669</a>;;-5.6;Roche D, Greiner J, Aubertin AM, Vierling P.: Synthesis and in vitro biological evaluation of valine-containing prodrugs derived from clinically used HIV-protease inhibitors. Eur J Med Chem, Volume 43 (7), 2008;CACO-2;0.0000025118864315095823
MM476373;MM476373;O=C(NC(Cc1ccc(Cl)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nccnc12;;668.75;5.03;45487006;CHEMBL584525;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-5.71;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.0000019498445997580454
MM476374;MM476374;NC(CC(=O)N1CCCC1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F;;462.39;3.7;45487921;CHEMBL584692;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039017/target=_blank>CHEMBL1039017</a>;;-4.31;Nordhoff S, Bulat S, Cerezo-GĂˇlvez S, Hill O, Hoffmann-Enger B, LĂłpez-Canet M, Rosenbaum C, Rummey C, Thiemann M, Matassa VG, Edwards PJ, Feurer A.: The design of potent and selective inhibitors of DPP-4: optimization of ADME properties by amide replacements. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00004897788193684466
MM476376;MM476376;O=C(NC(Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12;;658.33;4.58;45486976;CHEMBL585157;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045222/target=_blank>CHEMBL1045222</a>;;-6.47;Pippel M, Boyce K, Venkatesan H, Phuong VK, Yan W, Barrett TD, Lagaud G, Li L, Morton MF, Prendergast C, Wu X, Shankley NP, Rabinowitz MH.: Anthranilic sulfonamide CCK1/CCK2 dual receptor antagonists II: tuning of receptor selectivity and in vivo efficacy. Bioorg Med Chem Lett, Volume 19 (22), 2009;CACO-2;0.00000033884415613920274
MM476380;MM476380;N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1;MCIPSMFHIWYOIN-UHFFFAOYSA-N;425.49;3.78;25056112;CHEMBL590810;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-5.06;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000008709635899560814
MM473023;MM473023;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl;VYLVEERKOLDJOU-UHFFFAOYSA-N;451.95;4.59;25054307;CHEMBL592709;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.34;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000045708818961487516
MM476395;MM476395;COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC;;425.53;2.75;25057408;CHEMBL597127;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-6.1;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000007943282347242822
MM473028;MM473028;COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC;ULXYUIOTBNWJFH-UHFFFAOYSA-N;425.53;2.75;44819015;CHEMBL598336;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.54;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000028840315031266056
MM476396;MM476396;Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1;;513.88;4.35;46216675;CHEMBL599285;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067015/target=_blank>CHEMBL1067015</a>;;-4.37;Schnatbaum K, Schaudt M, Stragies R, Pfeifer JR, Gibson C, Locardi E, Scharn D, Richter U, Kalkhof H, Dinkel K, Zischinsky G.: Novel small molecule bradykinin B1 receptor antagonists. Part 3: hydroxyurea derivatives. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.00004265795188015926
MM473025;MM473025;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC;RUVNTEGYLMYXCF-UHFFFAOYSA-N;459.55;3.87;25057933;CHEMBL599791;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.57;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.00002691534803926914
MM473027;MM473027;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC;MMRPIWYTUYGTFQ-UHFFFAOYSA-N;447.54;3.95;25054032;CHEMBL599792;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.84;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.00001445439770745928
MM473029;MM473029;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC;AOTJVGQNGQYEAY-UHFFFAOYSA-N;445.52;3.53;25057409;CHEMBL604087;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-5.27;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000005370317963702533
MM473024;MM473024;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C;ZHYPMHNQQRIWRP-UHFFFAOYSA-N;431.54;4.25;25054568;CHEMBL604249;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.51;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.00003090295432513592
MM473026;MM473026;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC;OKHVXBABEFQOCR-UHFFFAOYSA-N;420.47;3.38;44819193;CHEMBL605360;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066154/target=_blank>CHEMBL1066154</a>;;-4.79;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000162181009735893
MM476401;MM476401;COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1;;386.45;2.38;11504295;CHEMBL605846;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066524/target=_blank>CHEMBL1066524</a>;;-5.05;Bouyssou T, Hoenke C, Rudolf K, Lustenberger P, Pestel S, Sieger P, Lotz R, Heine C, BĂĽttner FH, Schnapp A, Konetzki I.: Discovery of olodaterol, a novel inhaled beta2-adrenoceptor agonist with a 24 h bronchodilatory efficacy. Bioorg Med Chem Lett, Volume 20 (4), 2010;CACO-2;0.00000891250938133746
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1108562/target=_blank>CHEMBL1108562</a>;;-5.96;Burns CJ, Bourke DG, Andrau L, Bu X, Charman SA, Donohue AC, Fantino E, Farrugia M, Feutrill JT, Joffe M, Kling MR, Kurek M, Nero TL, Nguyen T, Palmer JT, Phillips I, Shackleford DM, Sikanyika H, Styles M, Su S, Treutlein H, Zeng J, Wilks AF.: Phenylaminopyrimidines as inhibitors of Janus kinases (JAKs). Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.000001096478196143185
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL921231/target=_blank>CHEMBL921231</a>;;-4.16;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Porcelli L, Paradiso A.: Small P-gp modulating molecules: SAR studies on tetrahydroisoquinoline derivatives. Bioorg Med Chem, Volume 16 (1), 2008;CACO-2;0.00006918309709189363
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL923494/target=_blank>CHEMBL923494</a>;;-4.16;Colabufo NA, Berardi F, Cantore M, Perrone MG, Contino M, Inglese C, Niso M, Perrone R, Azzariti A, Simone GM, Paradiso A.: 4-Biphenyl and 2-naphthyl substituted 6,7-dimethoxytetrahydroisoquinoline derivatives as potent P-gp modulators. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00006918309709189363
MM472953;MM472953;COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O;MBNGWHIJMBWFHU-UHFFFAOYSA-N;300.27;2.59;;;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988138/target=_blank>CHEMBL988138</a>;;-4.91;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00001230268770812381
Naringenin;MM00673;O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21;FTVWIRXFELQLPI-UHFFFAOYSA-N;272.26;2.51;439246;CHEMBL9352;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988138/target=_blank>CHEMBL988138</a>;;-4.29;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.00005128613839913648
MM475730;MM475730;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1;;645.76;5.64;11006780;CHEMBL309855;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634344/target=_blank>CHEMBL634344</a>;;-4.65;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00002238721138568338
MM475977;MM475977;COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1;;673.81;6.37;;CHEMBL411464;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638028/target=_blank>CHEMBL638028</a>;;-4.41;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.000038904514499428046
MM476204;MM476204;COc1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(Cc2ccc(CC(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1;;639.71;3.41;10675602;CHEMBL50913;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634344/target=_blank>CHEMBL634344</a>;;-6.72;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000019054607179632483
MM476415;MM476415;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1;;617.7;4.9;20674449;CHEMBL77967;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634344/target=_blank>CHEMBL634344</a>;;-4.96;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.000010964781961431852
MM476418;MM476418;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1;;645.76;5.64;11028669;CHEMBL79648;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634344/target=_blank>CHEMBL634344</a>;;-4.64;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00002290867652767775
MM475221;MM475221;CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ccc(C(=O)O)cn1)CC2c1ccc(C#N)cc1;LILGMDXLRPEBNH-HFZDXXHNSA-N;536.38;4.4;11699447;CHEMBL1098726;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1117465/target=_blank>CHEMBL1117465</a>;;-4.83;Watterson SH, Xiao Z, Dodd DS, Tortolani DR, Vaccaro W, Potin D, Launay M, Stetsko DK, Skala S, Davis PM, Lee D, Yang X, McIntyre KW, Balimane P, Patel K, Yang Z, Marathe P, Kadiyala P, Tebben AJ, Sheriff S, Chang CY, Ziemba T, Zhang H, Chen BC, DelMonte AJ, Aranibar N, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG.: Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic acid (BMS-688521). J Med Chem, Volume 53 (9), 2010;CACO-2;0.000014791083881682072
MM475332;MM475332;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;479.36;-1.03;;CHEMBL2028899;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633575/target=_blank>CHEMBL633575</a>;;-5.3;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.000005011872336272725
MM475332;MM475332;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;479.36;-1.03;;CHEMBL2028899;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638029/target=_blank>CHEMBL638029</a>;;-5.96;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.000001096478196143185
MM475333;MM475333;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;493.39;-0.64;;CHEMBL2028900;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633575/target=_blank>CHEMBL633575</a>;;-4.99;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.000010232929922807536
MM475333;MM475333;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;493.39;-0.64;;CHEMBL2028900;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638029/target=_blank>CHEMBL638029</a>;;-5.64;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000022908676527677747
MM475712;MM475712;Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78;;504.45;5.08;3663;CHEMBL286494;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120980/target=_blank>CHEMBL1120980</a>;;-6.6;Nahrstedt A, Butterweck V.: Lessons learned from herbal medicinal products: the example of St. John's Wort (perpendicular). J Nat Prod, Volume 73 (5), 2010;CACO-2;0.00000025118864315095823
MM475854;MM475854;Cc1ccc(N2CCN(C(=O)C3CN(C4CCOCC4)CC3c3ccc(Cl)cc3)CC2)c(C(N)C(C)C)c1;KHUSEOUYELGLMC-LXQNXJGFSA-N;539.16;4.85;24873537;CHEMBL391902;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL899946/target=_blank>CHEMBL899946</a>;;-6.1;Jiang W, Tran JA, Tucci FC, Fleck BA, Hoare SR, Markison S, Wen J, Chen CW, Marinkovic D, Arellano M, Foster AC, Chen C.: Synthesis and characterization of pyrrolidine derivatives as potent agonists of the human melanocortin-4 receptor. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000007943282347242822
MM476036;MM476036;CC1NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC1=O;;580.74;-2.53;9851234;CHEMBL442674;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971465/target=_blank>CHEMBL971465</a>;;-6.19;Fletcher JM, Hughes RA.: Modified low molecular weight cyclic peptides as mimetics of BDNF with improved potency, proteolytic stability and transmembrane passage in vitro. Bioorg Med Chem, Volume 17 (7), 2009;CACO-2;0.000000645654229034655
MM476039;MM476039;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nccs3)nc2c1;YPCUHGLLUJBXAN-NWQREVQSSA-N;694.84;3.51;44589542;CHEMBL443727;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-6.4;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.0000003981071705534969
MM476044;MM476044;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl;NSICSOQWNRELKK-ZRLZNKEGSA-N;771.36;5.29;44589545;CHEMBL444708;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-4.66;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.00002187761623949552
MM476057;MM476057;CCCCC(=O)NCCCCC1NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC1=O;;721.95;-1.07;44591759;CHEMBL448530;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971465/target=_blank>CHEMBL971465</a>;;-6.03;Fletcher JM, Hughes RA.: Modified low molecular weight cyclic peptides as mimetics of BDNF with improved potency, proteolytic stability and transmembrane passage in vitro. Bioorg Med Chem, Volume 17 (7), 2009;CACO-2;0.0000009332543007969905
MM476144;MM476144;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl;IHXGLDBKRROHDN-NBDVMRGUSA-N;785.39;5.68;44589547;CHEMBL489267;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-4.54;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.000028840315031266056
MM476153;MM476153;CCCCCCCC(=O)NCCCCC1NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC1=O;;764.03;0.1;44591760;CHEMBL494498;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971465/target=_blank>CHEMBL971465</a>;;-6.04;Fletcher JM, Hughes RA.: Modified low molecular weight cyclic peptides as mimetics of BDNF with improved potency, proteolytic stability and transmembrane passage in vitro. Bioorg Med Chem, Volume 17 (7), 2009;CACO-2;0.0000009120108393559096
MM476155;MM476155;CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1;;395.91;3.26;11545694;CHEMBL495597;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997249/target=_blank>CHEMBL997249</a>;;-4.7;Siu M, Johnson TO, Wang Y, Nair SK, Taylor WD, Cripps SJ, Matthews JJ, Edwards MP, Pauly TA, Ermolieff J, Castro A, Hosea NA, LaPaglia A, Fanjul AN, Vogel JE.: N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000019952623149688786
MM476156;MM476156;CCCCC1NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC1=O;;622.82;-1.36;44591757;CHEMBL495689;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971465/target=_blank>CHEMBL971465</a>;;-6.54;Fletcher JM, Hughes RA.: Modified low molecular weight cyclic peptides as mimetics of BDNF with improved potency, proteolytic stability and transmembrane passage in vitro. Bioorg Med Chem, Volume 17 (7), 2009;CACO-2;0.00000028840315031266057
MM476159;MM476159;Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1;;296.78;3.15;44143306;CHEMBL496818;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997249/target=_blank>CHEMBL997249</a>;;-4.44;Siu M, Johnson TO, Wang Y, Nair SK, Taylor WD, Cripps SJ, Matthews JJ, Edwards MP, Pauly TA, Ermolieff J, Castro A, Hosea NA, LaPaglia A, Fanjul AN, Vogel JE.: N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.0000363078054770101
MM476175;MM476175;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1;JCTLBSKLWYHRLE-WXEJIKOESA-N;722.89;4.25;44589541;CHEMBL500009;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-5.52;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.0000030199517204020193
MM476189;MM476189;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C;FVXYEHGHAUPGHN-AHGLLTTDSA-N;750.94;4.94;44589544;CHEMBL505440;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-6.4;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.0000003981071705534969
MM476192;MM476192;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6(C)CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1;TUCCGBYIAGIEQH-JQCZDYRQSA-N;750.94;5.03;25227514;CHEMBL506378;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-4.52;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.000030199517204020192
MM476193;MM476193;COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1;FMBMILUSWDVMGF-XANICHIGSA-N;736.92;4.64;24771819;CHEMBL506515;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL943367/target=_blank>CHEMBL943367</a>;;-5;Vendeville S, Nilsson M, de Kock H, Lin TI, Antonov D, Classon B, Ayesa S, Ivanov V, Johansson PO, Kahnberg P, Eneroth A, Wikstrom K, Vrang L, Edlund M, LindstrĂ¶m S, Van de Vreken W, McGowan D, Tahri A, Hu L, Lenz O, Delouvroy F, Van Dooren M, Kindermans N, Surleraux D, Wigerinck P, Rosenquist A, Samuelsson B, Simmen K, Raboisson P.: Discovery of novel, potent and bioavailable proline-urea based macrocyclic HCV NS3/4A protease inhibitors. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.00001
MM476233;MM476233;O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1;;262.31;0.55;;CHEMBL52922;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633575/target=_blank>CHEMBL633575</a>;;-4.64;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.00002290867652767775
MM476279;MM476279;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1;XRMUPVMLIVXXAW-UHFFFAOYSA-N;373.37;2.22;11494496;CHEMBL559044;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051064/target=_blank>CHEMBL1051064</a>;;-5.85;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000014125375446227554
MM476281;MM476281;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1;;389.82;2.73;45273621;CHEMBL559316;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051064/target=_blank>CHEMBL1051064</a>;;-6;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000001
MM476289;MM476289;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1;;399.26;3.52;11675688;CHEMBL560279;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051064/target=_blank>CHEMBL1051064</a>;;-5.06;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000008709635899560814
MM476298;MM476298;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1;;364.81;2.86;11588648;CHEMBL561539;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051064/target=_blank>CHEMBL1051064</a>;;-5.05;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00000891250938133746
MM476314;MM476314;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1;;366.35;2.49;11667741;CHEMBL563949;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051064/target=_blank>CHEMBL1051064</a>;;-5.02;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000009549925860214369
MM476379;MM476379;O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1;HIEUVNLETVQMHD-UHFFFAOYSA-N;419.93;6.27;11517351;CHEMBL590582;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066576/target=_blank>CHEMBL1066576</a>;;-5.59;Grimstrup M, Rist Ă�, Receveur JM, Frimurer TM, Ulven T, Mathiesen JM, Kostenis E, HĂ¶gberg T.: Novel selective thiazoleacetic acids as CRTH2 antagonists developed from in silico derived hits. Part 2. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.0000025703957827688647
MM471076;MM471076;CN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1;UYKJSYAQDGARFD-UHFFFAOYSA-N;424.55;4.53;25032264;CHEMBL597879;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066417/target=_blank>CHEMBL1066417</a>;;-4.07;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;CACO-2;0.0000851138038202376
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633575/target=_blank>CHEMBL633575</a>;;-5.59;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000025703957827688647
MM476419;MM476419;NCCC(O)(P(=O)(O)O)P(=O)(O)O;;235.07;-1.66;;CHEMBL834;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638029/target=_blank>CHEMBL638029</a>;;-6.3;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000005011872336272725
Alendronate Sodium;MM17162;NCCCC(O)(P(=O)(O)O)P(=O)(O)O;OGSPWJRAVKPPFI-UHFFFAOYSA-N;249.1;-1.27;;CHEMBL870;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638029/target=_blank>CHEMBL638029</a>;;-6.22;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000006025595860743581
MM475712;MM475712;Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78;;504.45;5.08;3663;CHEMBL286494;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120981/target=_blank>CHEMBL1120981</a>;;-4.92;Nahrstedt A, Butterweck V.: Lessons learned from herbal medicinal products: the example of St. John's Wort (perpendicular). J Nat Prod, Volume 73 (5), 2010;CACO-2;0.000012022644346174132
MM476155;MM476155;CCN(CC)C(=O)Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1;;395.91;3.26;11545694;CHEMBL495597;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997250/target=_blank>CHEMBL997250</a>;;-4.92;Siu M, Johnson TO, Wang Y, Nair SK, Taylor WD, Cripps SJ, Matthews JJ, Edwards MP, Pauly TA, Ermolieff J, Castro A, Hosea NA, LaPaglia A, Fanjul AN, Vogel JE.: N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000012022644346174132
MM476159;MM476159;Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1;;296.78;3.15;44143306;CHEMBL496818;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL997250/target=_blank>CHEMBL997250</a>;;-4.34;Siu M, Johnson TO, Wang Y, Nair SK, Taylor WD, Cripps SJ, Matthews JJ, Edwards MP, Pauly TA, Ermolieff J, Castro A, Hosea NA, LaPaglia A, Fanjul AN, Vogel JE.: N-(Pyridin-2-yl) arylsulfonamide inhibitors of 11beta-hydroxysteroid dehydrogenase type 1: Discovery of PF-915275. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000045708818961487516
MM476233;MM476233;O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1;;262.31;0.55;;CHEMBL52922;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-4.94;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.000011481536214968817
MM476281;MM476281;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1;;389.82;2.73;45273621;CHEMBL559316;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051065/target=_blank>CHEMBL1051065</a>;;-5.36;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000004365158322401657
MM476289;MM476289;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1;;399.26;3.52;11675688;CHEMBL560279;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051065/target=_blank>CHEMBL1051065</a>;;-4.71;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000019498445997580456
MM476298;MM476298;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1;;364.81;2.86;11588648;CHEMBL561539;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051065/target=_blank>CHEMBL1051065</a>;;-4.95;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00001122018454301963
MM476314;MM476314;Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1;;366.35;2.49;11667741;CHEMBL563949;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1051065/target=_blank>CHEMBL1051065</a>;;-5.06;Sandham DA, Adcock C, Bala K, Barker L, Brown Z, Dubois G, Budd D, Cox B, Fairhurst RA, Furegati M, Leblanc C, Manini J, Profit R, Reilly J, Stringer R, Schmidt A, Turner KL, Watson SJ, Willis J, Williams G, Wilson C.: 7-Azaindole-3-acetic acid derivatives: potent and selective CRTh2 receptor antagonists. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000008709635899560814
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-5.66;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000021877616239495517
MM476419;MM476419;NCCC(O)(P(=O)(O)O)P(=O)(O)O;;235.07;-1.66;;CHEMBL834;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-6.4;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000003981071705534969
Alendronate Sodium;MM17162;NCCCC(O)(P(=O)(O)O)P(=O)(O)O;OGSPWJRAVKPPFI-UHFFFAOYSA-N;249.1;-1.27;;CHEMBL870;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-6.22;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000006025595860743581
MM475332;MM475332;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;479.36;-1.03;;CHEMBL2028899;CACO;ECACO;25;0;fromBtoA,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-5.72;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.0000019054607179632483
MM475333;MM475333;O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1;;493.39;-0.64;;CHEMBL2028900;CACO;ECACO;25;0;fromBtoA,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638031/target=_blank>CHEMBL638031</a>;;-5.53;Ezra A, Hoffman A, Breuer E, Alferiev IS, MĂ¶nkkĂ¶nen J, El Hanany-Rozen N, Weiss G, Stepensky D, Gati I, Cohen H, TĂ¶rmĂ¤lehto S, Amidon GL, Golomb G.: A peptide prodrug approach for improving bisphosphonate oral absorption. J Med Chem, Volume 43 (20), 2000;CACO-2;0.000002951209226666384
MM475248;MM475248;C#CCC(C(=O)NC(C=CC(=O)OC1CCC1)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;NAAPUTBPXQUAAW-ZBVVWYEHSA-N;549.58;1.62;6478686;CHEMBL140274;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.85;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.000014125375446227555
MM475249;MM475249;CCC(C(=O)NC(C=CC(=O)OC1CCC1)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;FTLNYBZAZFDPEI-MYZOARMXSA-N;539.59;2.01;6478689;CHEMBL140398;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-5;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.00001
MM475250;MM475250;C#CCC(C(=O)NC(C=CC(=O)OCc1ccccc1)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;OAMLXQDGOIMGAF-KRGVZGDRSA-N;585.62;2.27;6479024;CHEMBL140521;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.74;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.000018197008586099827
MM475251;MM475251;C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;QCUZOJBYWQPLIN-BNMFZAHFSA-N;523.55;1.09;5280053;CHEMBL141157;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-5.22;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.000006025595860743581
MM475252;MM475252;CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC)n1cccc(NC(=O)c2cc(C)on2)c1=O;ULUGRMVVZIBKKS-IAQSFYBOSA-N;513.55;1.48;6478675;CHEMBL141816;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-5.3;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.000005011872336272725
MM475253;MM475253;C#CCC(C(=O)NC(C=CC(=O)OC1CCCC1)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;GCPVVDXRFXFHGY-YIWALVRKSA-N;563.61;2.01;6479022;CHEMBL141919;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.44;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.0000363078054770101
MM475715;MM475715;Cc1cc(C(=O)Nc2cccn(C(Cc3ccc(F)c(F)c3)C(=O)NC(C=CC(=O)OC(C)C)CC3CCNC3=O)c2=O)no1;IDEQIHVMYCERBI-QNSPMPMTSA-N;625.63;2.98;6477671;CHEMBL291276;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.44;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.0000363078054770101
MM475716;MM475716;CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O;DMEUCWDOSVXQPQ-VVVXHSQNSA-N;611.6;2.59;6477670;CHEMBL291277;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.46;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.00003467368504525317
MM475757;MM475757;CCC(C(=O)NC(C=CC(=O)OCc1ccccc1)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O;JCRZIFCWUXJHSS-CKQBFUQQSA-N;575.62;2.66;6478681;CHEMBL345023;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655612/target=_blank>CHEMBL655612</a>;;-4.96;Dragovich PS, Prins TJ, Zhou R, Johnson TO, Hua Y, Luu HT, Sakata SK, Brown EL, Maldonado FC, Tuntland T, Lee CA, Fuhrman SA, Zalman LS, Patick AK, Matthews DA, Wu EY, Guo M, Borer BC, Nayyar NK, Moran T, Chen L, Rejto PA, Rose PW, Guzman MC, Dovalsantos EZ, Lee S, McGee K, Mohajeri M, Liese A, Tao J, Kosa MB, Liu B, Batugo MR, Gleeson JP, Wu ZP, Liu J, Meador JW, Ferre RA.: Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 8. Pharmacological optimization of orally bioavailable 2-pyridone-containing peptidomimetics. J Med Chem, Volume 46 (21), 2003;CACO-2;0.000010964781961431852
MM475310;MM475310;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1;OGCLKLYODLMLLI-UUWRZZSWSA-N;673.81;6.37;10952498;CHEMBL1907668;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638027/target=_blank>CHEMBL638027</a>;;-5.17;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.000006760829753919819
MM475730;MM475730;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1;;645.76;5.64;11006780;CHEMBL309855;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-6.82;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000015135612484362072
MM475731;MM475731;COc1ccc(Cn2cccc(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1;OQQWRJKCOLLXFK-UHFFFAOYSA-N;603.68;4.59;44317836;CHEMBL312396;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638027/target=_blank>CHEMBL638027</a>;;-6.35;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.0000004466835921509635
MM475977;MM475977;COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1;;673.81;6.37;;CHEMBL411464;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638027/target=_blank>CHEMBL638027</a>;;-5.11;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000776247116628691
MM476204;MM476204;COc1ccc(CNC(=O)C(CCC(=O)O)NC(=O)C(Cc2ccc(CC(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1;;639.71;3.41;10675602;CHEMBL50913;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-7.4;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000003981071705534969
MM476414;MM476414;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(C)=O)c2=O)cc1;XBYUDNSCEDCXFW-UHFFFAOYSA-N;491.54;2.53;44318029;CHEMBL77676;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-7;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.0000001
MM476415;MM476415;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(CC(=O)O)cc3)NC(=O)Cc3cccc4ccccc34)c2=O)cc1;;617.7;4.9;20674449;CHEMBL77967;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-7.1;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000007943282347242822
MM476416;MM476416;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3cccc4ccccc34)c2=O)cc1;CYMQEBFIUQXEOJ-UHFFFAOYSA-N;673.81;6.37;44317838;CHEMBL78897;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-5.21;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.000006165950018614822
MM476418;MM476418;COc1ccc(Cn2ccc(C)c(NC(=O)C(Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)Cc3ccc4ccccc4c3)c2=O)cc1;;645.76;5.64;11028669;CHEMBL79648;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL634343/target=_blank>CHEMBL634343</a>;;-6.72;Proudfoot JR, Betageri R, Cardozo M, Gilmore TA, Glynn S, Hickey ER, Jakes S, Kabcenell A, Kirrane TM, Tibolla AK, Lukas S, Patel UR, Sharma R, Yazdanian M, Moss N, Beaulieu PL, Cameron DR, Ferland JM, Gauthier J, Gillard J, Gorys V, Poirier M, Rancourt J, Wernic D, Llinas-Brunet M.: Nonpeptidic, monocharged, cell permeable ligands for the p56lck SH2 domain. J Med Chem, Volume 44 (15), 2001;CACO-2;0.00000019054607179632483
MM475266;MM475266;O=C(O)c1ccc(Cn2ccnc2)cc1;;202.21;1.63;10330479;CHEMBL160003;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.17;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000006760829753919819
MM475267;MM475267;O=S(=O)(O)c1ccc(Cn2cnc3ccccc32)cc1;ANPWOYMDYYBWCC-UHFFFAOYSA-N;288.33;2.33;44375750;CHEMBL162240;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-7.1;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00000007943282347242822
MM475271;MM475271;O=C(O)c1cccc(Cn2cnc3ccccc32)c1;;252.27;2.78;24694701;CHEMBL163230;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-5.81;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000015488166189124828
MM475274;MM475274;c1ccc2c(c1)ncn2Cc1ccc(-c2nn[nH]n2)cc1;;276.3;2.26;44375921;CHEMBL163459;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.96;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00000010964781961431852
MM475760;MM475760;c1cnc(Cc2cccc(-c3nn[nH]n3)c2)nc1;;238.25;1.25;44375542;CHEMBL347872;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.89;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00000012882495516931348
MM475762;MM475762;c1ccc(-c2nn[nH]n2)c(Cn2cnc3ccccc32)c1;;276.3;2.26;44375923;CHEMBL349263;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.89;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00000012882495516931348
MM475765;MM475765;N=C(N)c1cccc(Cc2ncccn2)c1;;212.26;1.35;44375938;CHEMBL350198;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.66;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000002187761623949552
MM475767;MM475767;O=C(O)c1cccc(Cn2ccnc2)c1;;202.21;1.63;6484269;CHEMBL351673;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.19;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000000645654229034655
MM475987;MM475987;c1cc(Cn2cnc3ccccc32)cc(-c2nn[nH]n2)c1;;276.3;2.26;44375922;CHEMBL423797;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619361/target=_blank>CHEMBL619361</a>;;-6.85;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00000014125375446227555
MM475266;MM475266;O=C(O)c1ccc(Cn2ccnc2)cc1;;202.21;1.63;10330479;CHEMBL160003;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-6.09;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000008128305161640995
MM475271;MM475271;O=C(O)c1cccc(Cn2cnc3ccccc32)c1;;252.27;2.78;24694701;CHEMBL163230;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-5.28;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000005248074602497723
MM475274;MM475274;c1ccc2c(c1)ncn2Cc1ccc(-c2nn[nH]n2)cc1;;276.3;2.26;44375921;CHEMBL163459;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-4.85;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000014125375446227555
MM475760;MM475760;c1cnc(Cc2cccc(-c3nn[nH]n3)c2)nc1;;238.25;1.25;44375542;CHEMBL347872;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-5.58;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000026302679918953817
MM475762;MM475762;c1ccc(-c2nn[nH]n2)c(Cn2cnc3ccccc32)c1;;276.3;2.26;44375923;CHEMBL349263;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-4.63;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00002344228815319923
MM475765;MM475765;N=C(N)c1cccc(Cc2ncccn2)c1;;212.26;1.35;44375938;CHEMBL350198;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-6.22;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000006025595860743581
MM475767;MM475767;O=C(O)c1cccc(Cn2ccnc2)c1;;202.21;1.63;6484269;CHEMBL351673;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-5.93;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000011748975549395304
MM475987;MM475987;c1cc(Cn2cnc3ccccc32)cc(-c2nn[nH]n2)c1;;276.3;2.26;44375922;CHEMBL423797;CACO;ECACO;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619362/target=_blank>CHEMBL619362</a>;;-4.69;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000020417379446695274
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-4.04;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00009120108393559096
MM470952;MM470952;CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21;HDOVUKNUBWVHOX-QMMMGPOBSA-N;324.34;-0.8;;CHEMBL1349;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-5.64;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000022908676527677747
MM474759;MM474759;CN(C)C(=N)NC(=N)N;;129.17;-1.03;;CHEMBL1431;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.18;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000006606934480075964
MM474761;MM474761;O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1;;236.23;-0.21;;CHEMBL1460;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.6;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00000025118864315095823
Digoxin;MM00357;CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O;LTMHDMANZUZIPE-UHFFFAOYSA-N;780.95;2.22;2724385;CHEMBL1751;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-5.89;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.000001288249551693135
MM474758;MM474758;CN(CC(=O)O)C(=O)CN;;146.15;-1.51;;CHEMBL175737;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.3;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000005011872336272725
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;MM00306;CC(C)(C)NCC(O)c1cc(O)cc(O)c1;XWTYSIMOBUGWOL-UHFFFAOYSA-N;225.29;1.52;5403;CHEMBL1760;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.64;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00000022908676527677748
MM474760;MM474760;Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1;;265.27;-1.14;135413519;CHEMBL23550;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.06;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000008709635899560814
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.000001
Sulpiride;MM00568;CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC;BGRJTUBHPOOWDU-UHFFFAOYSA-N;341.43;0.56;5355;CHEMBL26;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.68;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00000020892961308540409
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-3.62;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.000239883291901949
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-3.69;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00020417379446695296
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-3.67;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00021379620895022324
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.17;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000006760829753919819
Methotrexate;MM00270;CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1;FBOZXECLQNJBKD-UHFFFAOYSA-N;454.45;0.27;126941;CHEMBL34259;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-7.52;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.000000030199517204020194
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-4.26;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00005495408738576248
Alfentanil;MM00439;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1;IDBPHNDTYPBSNI-UHFFFAOYSA-N;416.53;1.38;51263;CHEMBL634;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851910/target=_blank>CHEMBL851910</a>;;-3.57;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00026915348039269167
Nadolol;MM00525;CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2;VWPOSFSPZNDTMJ-UHFFFAOYSA-N;309.41;0.63;4411;CHEMBL521606;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.55;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000002818382931264455
2-amino-3-methyl-4H-imidazol-5-one;MM00348;CN1CC(=O)N=C1N;DDRJAANPRJIHGJ-UHFFFAOYSA-N;113.12;-1.23;588;CHEMBL65567;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-5.92;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.0000012022644346174132
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-6.72;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.00000019054607179632483
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851908/target=_blank>CHEMBL851908</a>;;-5.37;Matsson P, BergstrĂ¶m CA, Nagahara N, Tavelin S, Norinder U, Artursson P.: Exploring the role of different drug transport routes in permeability screening. J Med Chem, Volume 48 (2), 2005;CACO-2;0.000004265795188015926
MM475593;MM475593;Cc1nc2ccccc2n1Cc1ccc(C(=O)NC2CNCC2C(=O)NO)cc1;CHOIXTQDKMNYCU-FUHWJXTLSA-N;393.45;1.22;10135184;CHEMBL251867;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475594;MM475594;CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CNCC2C(=O)NO)cc1;UCCRPMLKYDMJAV-PKOBYXMFSA-N;421.5;2.03;10295733;CHEMBL251868;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475599;MM475599;O=C(NC1CCCC1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1;FXFZIKOEGYQWSD-RBUKOAKNSA-N;418.5;3.37;10223774;CHEMBL252470;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-5.7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000019952623149688787
MM475600;MM475600;C#CCN1CC(NC(=O)c2ccc(Cn3c(C(C)C)nc4ccccc43)cc2)C(C(=O)NO)C1;BYIUYAJXVDVGFA-RBBKRZOGSA-N;459.55;2.38;10139402;CHEMBL252480;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475601;MM475601;C#CCN1CC(NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)C(C(=O)NO)C1;UVQRQVBDZDEEBU-RBBKRZOGSA-N;473.58;2.55;10277073;CHEMBL252481;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.4;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000003981071705534969
MM475602;MM475602;O=C(NC1CC2(CCCO2)CC1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1;OHKVFVLOLOFCQJ-ZVUIFXONSA-N;474.56;3.53;10277120;CHEMBL252677;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475603;MM475603;CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CC3(CCCO3)CC2C(=O)NO)cc1;BEHWVPRIGLRXIG-LPOPLRKUSA-N;494.57;3.85;10117481;CHEMBL252876;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-5.62;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000023988329190194897
MM475607;MM475607;CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1;NYOFYADPNAWQIO-ZWKOTPCHSA-N;454.5;2.93;25190501;CHEMBL253075;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.52;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000003019951720402019
MM475608;MM475608;CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1;QCELJPBZUJYPIW-DLBZAZTESA-N;458.47;2.84;25190502;CHEMBL253076;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.15;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000007079457843841374
MM475610;MM475610;O=C(NC1CCOCC1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1;PGVYYPZKXKGBLD-JKSUJKDBSA-N;462.43;2.74;11294179;CHEMBL253275;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.15;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000007079457843841374
MM475611;MM475611;O=C(NC1COCC1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1;JADBDFQEPJQPBJ-GOEBONIOSA-N;448.4;2.35;10275545;CHEMBL253276;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475618;MM475618;CSc1nc2ccccc2n1Cc1ccc(C(=O)NC2CNCC2C(=O)NO)cc1;XUGIQJJECDDGBH-DOTOQJQBSA-N;425.51;1.63;10273985;CHEMBL254722;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.00000019952623149688787
MM475946;MM475946;CSc1nc2ccccc2n1Cc1ccc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1;SDNMPMDMJTYOAW-AZUAARDMSA-N;525.63;3.28;10186536;CHEMBL402436;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.00000019952623149688787
MM475951;MM475951;Cc1nc2ccccc2n1Cc1ccc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1;WMWPLQAXVKBJIC-PZJWPPBQSA-N;493.56;2.86;10163627;CHEMBL403186;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475959;MM475959;CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1;IYGKJIOIZXNZOC-RBUKOAKNSA-N;436.51;2.85;10160197;CHEMBL404010;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.3;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000005011872336272725
MM475964;MM475964;CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CC3(CCCO3)CC2C(=O)NO)cc1;JFELXNYVJCRVPT-ZVUIFXONSA-N;476.58;3.77;10184071;CHEMBL404382;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM475966;MM475966;CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CCCC2C(=O)NO)cc1;XNUPVUIWOKTWNU-RBUKOAKNSA-N;420.51;3.61;10273657;CHEMBL404673;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000001
MM476020;MM476020;CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CC3(CCCO3)CC2C(=O)NO)cc1;HTUGJHMFYMFUPL-IKCVQBBRSA-N;490.6;3.95;10228228;CHEMBL437407;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-5.85;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.0000014125375446227554
MM476056;MM476056;CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1;HWRTYSUSQVJAGF-RBBKRZOGSA-N;521.62;3.68;10208262;CHEMBL447787;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946128/target=_blank>CHEMBL946128</a>;;-6.7;Ott GR, Asakawa N, Lu Z, Anand R, Liu RQ, Covington MB, Vaddi K, Qian M, Newton RC, Christ DD, Trzaskos JM, Duan JJ.: Potent, exceptionally selective, orally bioavailable inhibitors of TNF-alpha Converting Enzyme (TACE): novel 2-substituted-1H-benzo[d]imidazol-1-yl)methyl)benzamide P1' substituents. Bioorg Med Chem Lett, Volume 18 (5), 2008;CACO-2;0.00000019952623149688787
MM475409;MM475409;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;MQKZHYSKRHHYHY-GDLZYMKVSA-N;616.83;4.68;23625179;CHEMBL220365;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.07;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.00000851138038202376
MM475520;MM475520;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;RFCWJFHIOFRISZ-SSEXGKCCSA-N;673.88;3.75;23626568;CHEMBL242619;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.57;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.0000026915348039269138
MM475521;MM475521;CN1CCN(C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1;DRZJIWHMRQXGEA-RUZDIDTESA-N;589.76;2.95;23626413;CHEMBL242625;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.7;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.0000019952623149688787
MM475522;MM475522;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1;;562.74;3.51;10281234;CHEMBL242631;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.05;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.00000891250938133746
MM475527;MM475527;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;WSOXGASXRKLXAB-SSEXGKCCSA-N;630.86;4.93;23626743;CHEMBL243496;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.19;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000006456542290346549
MM475528;MM475528;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;OCWATCTYAJGRBW-WJOKGBTCSA-N;644.88;5.32;23625180;CHEMBL243497;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.41;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000003890451449942805
MM475529;MM475529;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;QBTIOECDQQPIDD-GDLZYMKVSA-N;616.83;4.68;23626744;CHEMBL243498;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.8;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000001584893192461114
MM475535;MM475535;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(Br)cc2s1;GXMJPZKEIQCJRX-SSEXGKCCSA-N;709.75;5.69;11593070;CHEMBL244362;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-6.1;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.0000007943282347242822
MM475536;MM475536;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2cc(Cl)ccc2s1;DVEZRJMAJLAJHO-RUZDIDTESA-N;597.18;4.16;10232331;CHEMBL244364;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.23;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000005888436553555884
MM475686;MM475686;Cc1ccc2cc(C(=O)NC3(C(=O)NC(Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1;YQYSVMKCMIUCHY-WJOKGBTCSA-N;644.88;5.23;11527495;CHEMBL266125;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.29;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000005128613839913648
MM475886;MM475886;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1sc2ccccc2c1Cl;VNAHOPJAVRNAKH-XMMPIXPASA-N;597.18;4.16;23625326;CHEMBL394543;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-4.82;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000015135612484362071
MM475887;MM475887;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1;ASOICHOYACLMGC-GDLZYMKVSA-N;659.85;3.5;23626569;CHEMBL394607;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.89;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000001288249551693135
MM475895;MM475895;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(F)cc2s1;HSUKCVLLCGNDMB-SSEXGKCCSA-N;648.85;5.07;23627058;CHEMBL395971;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-6.52;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.0000003019951720402019
MM475896;MM475896;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1;APGKRIOUNGEFML-SSEXGKCCSA-N;698.85;5.95;23627059;CHEMBL395972;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.19;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000006456542290346549
MM475897;MM475897;COc1ccc2cc(C(=O)NC3(C(=O)NC(Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1;VSZDNTDZDVKZQL-WJOKGBTCSA-N;660.88;4.93;23627060;CHEMBL395973;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5.96;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.000001096478196143185
MM475898;MM475898;CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NC(Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1;XASFNZQMINANHS-UUWRZZSWSA-N;701.98;5.77;23627061;CHEMBL395974;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895362/target=_blank>CHEMBL895362</a>;;-5;Fedi V, Altamura M, Catalioto RM, Giannotti D, Giolitti A, Giuliani S, Guidi A, Harmat NJ, Lecci A, Meini S, Nannicini R, Pasqui F, Tramontana M, Triolo A, Maggi CA.: Discovery of a new series of potent and selective linear tachykinin NK2 receptor antagonists. J Med Chem, Volume 50 (20), 2007;CACO-2;0.00001
MM475513;MM475513;CCCCCCCCCCC(N)C(=O)NC(CCCCCCCCCC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;OFDHYNAAFGPKGC-QSFUJLIQSA-N;727;5.9;23661723;CHEMBL240932;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.51;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000003090295432513592
MM475514;MM475514;CCCCCCCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;GZXFUPAPUZOJGI-LMOFDZDWSA-N;529.68;2.89;44437809;CHEMBL240937;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.33;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000004677351412871981
MM475516;MM475516;CCCCCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;KEJZGUPEPIHGEE-GFUWAVFVSA-N;501.63;2.11;44437801;CHEMBL241355;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.81;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.0000015488166189124828
MM475517;MM475517;CCCCCCCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;AEEKVRMUNAQUGF-BCXZNTRWSA-N;529.68;2.89;44437802;CHEMBL241356;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.03;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000009332543007969906
MM475688;MM475688;CCCCCCCCCCCCC(N)C(=O)NC(CCCCCCCCCCCC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;BDYDKWJZUKOHAF-MHHLJKJHSA-N;783.11;7.46;44437806;CHEMBL267378;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.56;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000002754228703338169
MM475866;MM475866;CCCCCCCCCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;QYBFUSDXWPHDEF-HUASTKEASA-N;557.74;3.67;44437803;CHEMBL392578;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.99;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.0000010232929922807537
MM475880;MM475880;CCCCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;PROGFIIVHZJZAO-MFUMQWNRSA-N;473.57;1.33;44437800;CHEMBL393587;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.31;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000004897788193684467
MM475978;MM475978;NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O;SPXMJXWAOMWMKR-AAEUAGOBSA-N;332.36;-0.13;9949463;CHEMBL414590;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.11;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.00000776247116628691
MM476019;MM476019;CCCCCCCCC(N)C(=O)NC(CCCCCCCC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;WKASDGWAADWFRL-NDJVGUIGSA-N;670.9;4.34;44437805;CHEMBL437378;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.75;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000001778279410038923
MM476023;MM476023;CCCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;WOWYTGIFFYBMBC-SPFPWHRZSA-N;473.57;1.33;44437807;CHEMBL438122;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.42;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000003801893963205613
MM476027;MM476027;CCCCCCC(N)C(=O)NC(CCCCCC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;KYEWSRJSGDYDNJ-JCRMAMAHSA-N;614.79;2.78;44437804;CHEMBL438854;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.08;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.00000831763771102671
MM476031;MM476031;CCCCCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;CRZZUGFLFJSFTP-LLLPINGXSA-N;501.63;2.11;44437808;CHEMBL439385;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL925032/target=_blank>CHEMBL925032</a>;;-5.4;Bergeon JA, Toth I.: Enhancement of oral drug absorption-effect of lipid conjugation on the enzymatic stability and intestinal permeability of l-Glu-l-Trp-NH(2). Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.000003981071705534969
MM475230;MM475230;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1cccs1;IAXBEEZQRRFFDT-UHFFFAOYSA-N;451.78;6.15;10813496;CHEMBL128599;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.68;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00002089296130854041
MM475233;MM475233;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(F)nc1C(F)(F)F;UNFFMUXRKGUXDB-UHFFFAOYSA-N;421.19;4.92;10740841;CHEMBL131006;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.72;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.000019054607179632484
MM475234;MM475234;Cc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1;VORNGVYSIPQDMN-UHFFFAOYSA-N;383.68;4.73;10407641;CHEMBL132495;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.21;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00006165950018614822
MM475679;MM475679;CCCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1;DDFXQPHXKWGYEZ-UHFFFAOYSA-N;411.73;5.37;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.51;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00003090295432513592
MM475743;MM475743;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F;GHMKQBWHPQMXSH-UHFFFAOYSA-N;437.65;5.44;9910975;CHEMBL336546;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.96;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.000010964781961431852
MM475746;MM475746;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1;HYVDSMGJEYQZQA-UHFFFAOYSA-N;369.65;4.42;10666813;CHEMBL337656;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.21;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00006165950018614822
MM475748;MM475748;CCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1;ODRMXBSDOYWKNE-UHFFFAOYSA-N;397.71;4.98;10787015;CHEMBL339462;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.24;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.000057543993733715664
MM475749;MM475749;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1Cl;KHEXXENPPWDAHU-UHFFFAOYSA-N;404.1;5.07;10763720;CHEMBL340779;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-4.51;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00003090295432513592
MM475982;MM475982;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)C(F)(F)F;XYMYOQHYWDKQLT-UHFFFAOYSA-N;487.66;6.07;10624842;CHEMBL421280;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-5.05;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00000891250938133746
MM475986;MM475986;O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1ccccc1;BFANKIPRJRXYSS-UHFFFAOYSA-N;445.75;6.09;10741998;CHEMBL423150;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633578/target=_blank>CHEMBL633578</a>;;-5.05;Palanki MS, Erdman PE, Gayo-Fung LM, Shevlin GI, Sullivan RW, Goldman ME, Ransone LJ, Bennett BL, Manning AM, Suto MJ.: Inhibitors of NF-kappaB and AP-1 gene expression: SAR studies on the pyrimidine portion of 2-chloro-4-trifluoromethylpyrimidine-5-[N-(3', 5'-bis(trifluoromethyl)phenyl)carboxamide]. J Med Chem, Volume 43 (21), 2000;CACO-2;0.00000891250938133746
MM475412;MM475412;CN(C)CCCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;BSOGETFZKSQMJK-UHFFFAOYSA-N;582.62;5.28;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.26;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000054954087385762485
MM475596;MM475596;CN(C)Cc1ccccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;QNAZSARXQYTHPS-UHFFFAOYSA-N;538.56;5.52;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.42;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.000003801893963205613
MM475622;MM475622;NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12;SSQLZVKKFYFNKQ-UHFFFAOYSA-N;502.48;4.31;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.52;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000030199517204020193
MM475625;MM475625;CN(C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;MAQKQDYMLDYTKU-UHFFFAOYSA-N;539.55;4.92;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.17;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.000006760829753919819
MM475626;MM475626;CN(C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;FFFFWKNRTFCAMK-UHFFFAOYSA-N;539.55;4.92;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.98;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000010471285480508985
MM475916;MM475916;CN(C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;MGUDDBRJHXFTEY-UHFFFAOYSA-N;528.52;4.04;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.69;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000020417379446695273
MM475917;MM475917;CN(C)Cc1[nH]ncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;WSQATAJBAWYABP-UHFFFAOYSA-N;528.52;4.24;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.96;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.000001096478196143185
MM475928;MM475928;CN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1;BWRIUUBREKWKOF-UHFFFAOYSA-N;511.49;4.96;;;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.85;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000014125375446227554
MM475356;MM475356;CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;;528.47;4.25;204102;CHEMBL206335;CACO;ECACO;25;0;fromAtoB,meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926655/target=_blank>CHEMBL926655</a>;;-5.48;Lee YK, Parks DJ, Lu T, Thieu TV, Markotan T, Pan W, McComsey DF, Milkiewicz KL, Crysler CS, Ninan N, Abad MC, Giardino EC, Maryanoff BE, Damiano BP, Player MR.: 7-fluoroindazoles as potent and selective inhibitors of factor Xa. J Med Chem, Volume 51 (2), 2008;CACO-2;0.0000033113112148259077
MM475223;MM475223;O=C1C(Cl)=C(Nc2ccc(CCO)cc2)C(=O)c2cnccc21;UBCDSJULIZVLAL-UHFFFAOYSA-N;328.76;2.56;24820287;CHEMBL11269;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.75;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.00001778279410038923
MM475224;MM475224;COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1;DMRNLJKRCVCUHO-UHFFFAOYSA-N;314.73;3.03;10335823;CHEMBL11645;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.66;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.00002187761623949552
MM475415;MM475415;CCOC(=O)c1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O;IZYPZKYGEDPCKN-UHFFFAOYSA-N;333.3;1.98;44422253;CHEMBL223961;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.8;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.00001584893192461114
MM475416;MM475416;O=C1C(Cl)=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2cnccc21;WHGKVPAIVGFKQP-UHFFFAOYSA-N;368.7;3.92;44422212;CHEMBL224254;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-5.65;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.0000022387211385683376
MM475417;MM475417;O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)c2cnccc21;DAAPVSWVGCLXCW-UHFFFAOYSA-N;302.69;3.16;44422226;CHEMBL224682;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-6.21;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.0000006165950018614822
MM475418;MM475418;O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2cnccc21;UQTWBBWLPDUQEO-UHFFFAOYSA-N;300.7;2.73;44422242;CHEMBL224724;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.45;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000035481338923357534
MM475419;MM475419;CC(C)c1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O;KWVPCUSAWJOPEE-UHFFFAOYSA-N;303.32;2.92;44422247;CHEMBL224767;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.98;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000010471285480508985
MM475800;MM475800;O=C1c2cnccc2C(=O)c2nc3cc(CCO)ccc3nc21;NONRLXFZTQKVFE-UHFFFAOYSA-N;305.29;1.34;44422248;CHEMBL375931;CACO;ECACO;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL917818/target=_blank>CHEMBL917818</a>;;-4.69;Kim JS, Rhee HK, Park HJ, Lee IK, Lee SK, Suh ME, Lee HJ, Ryu CK, Choo HY.: Synthesis of 6-chloroisoquinoline-5,8-diones and pyrido[3,4-b]phenazine-5,12-diones and evaluation of their cytotoxicity and DNA topoisomerase II inhibitory activity. Bioorg Med Chem, Volume 15 (1), 2007;CACO-2;0.000020417379446695274
Doramapimod;MM470891;Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1;MVCOAUNKQVWQHZ-UHFFFAOYSA-N;527.67;5.99;156422;CHEMBL103667;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927883/target=_blank>CHEMBL927883</a>;;-5;Cogan DA, Aungst R, Breinlinger EC, Fadra T, Goldberg DR, Hao MH, Kroe R, Moss N, Pargellis C, Qian KC, Swinamer AD.: Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.00001
MM475120;MM475120;O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl;GFMMXOIFOQCCGU-UHFFFAOYSA-N;478.66;5.04;6918454;CHEMBL105442;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963135/target=_blank>CHEMBL963135</a>;;-4.79;Barrett SD, Bridges AJ, Dudley DT, Saltiel AR, Fergus JH, Flamme CM, Delaney AM, Kaufman M, LePage S, Leopold WR, Przybranowski SA, Sebolt-Leopold J, Van Becelaere K, Doherty AM, Kennedy RM, Marston D, Howard WA, Smith Y, Warmus JS, Tecle H.: The discovery of the benzhydroxamate MEK inhibitors CI-1040 and PD 0325901. Bioorg Med Chem Lett, Volume 18 (24), 2008;CACO-2;0.0000162181009735893
MM475121;MM475121;COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C;IKOXRHVKSOJWLA-FQEVSTJZSA-N;560.6;3.05;23646569;CHEMBL106109;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655615/target=_blank>CHEMBL655615</a>;;-5;Xin Z, Liu G, Abad-Zapatero C, Pei Z, Szczepankiewicz BG, Li X, Zhang T, Hutchins CW, Hajduk PJ, Ballaron SJ, Stashko MA, Lubben TH, Trevillyan JM, Jirousek MR.: Identification of a monoacid-based, cell permeable, selective inhibitor of protein tyrosine phosphatase 1B. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.00001
MM475128;MM475128;O=c1[nH]c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1;MKVQVZUHJKLKRR-UHFFFAOYSA-N;279.26;1.97;11953248;CHEMBL1076563;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.4;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000039810717055349695
MM475130;MM475130;O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1;OOLQOYHCEMONID-XNTDXEJSSA-N;566.66;6.58;6479956;CHEMBL1077334;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100111/target=_blank>CHEMBL1100111</a>;;-5.41;Beaulieu PL, Dansereau N, Duan J, Garneau M, Gillard J, McKercher G, LaPlante S, LagacĂ©e L, Thauvette L, Kukolj G.: Benzimidazole Thumb Pocket I finger-loop inhibitors of HCV NS5B polymerase: improved drug-like properties through C-2 SAR in three sub-series. Bioorg Med Chem Lett, Volume 20 (6), 2010;CACO-2;0.000003890451449942805
MM475131;MM475131;O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1;KLAOJPFJEJJZAC-QGOAFFKASA-N;577.69;6.38;6479971;CHEMBL1077335;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100111/target=_blank>CHEMBL1100111</a>;;-5.02;Beaulieu PL, Dansereau N, Duan J, Garneau M, Gillard J, McKercher G, LaPlante S, LagacĂ©e L, Thauvette L, Kukolj G.: Benzimidazole Thumb Pocket I finger-loop inhibitors of HCV NS5B polymerase: improved drug-like properties through C-2 SAR in three sub-series. Bioorg Med Chem Lett, Volume 20 (6), 2010;CACO-2;0.000009549925860214369
MM475136;MM475136;CC(Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1;YSTPWPWIXDYZLT-LBPRGKRZSA-N;353.45;3.5;25230181;CHEMBL1079894;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1105836/target=_blank>CHEMBL1105836</a>;;-4.48;Bedford ST, Benwell KR, Brooks T, Chen I, Comer M, Dugdale S, Haymes T, Jordan AM, Kennett GA, Knight AR, Klenke B, LeStrat L, Merrett A, Misra A, Lightowler S, Padfield A, Poullennec K, Reece M, Simmonite H, Wong M, Yule IA.: Discovery and optimization of potent and selective functional antagonists of the human adenosine A2B receptor. Bioorg Med Chem Lett, Volume 19 (20), 2009;CACO-2;0.000033113112148259076
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.64;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.00002290867652767775
MM475137;MM475137;c1coc(-c2nc3nc[nH]c3cc2-c2ccncn2)c1;NDRMSISLKTZBKD-UHFFFAOYSA-N;263.26;2.67;11952504;CHEMBL1080327;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.64;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.00002290867652767775
MM475138;MM475138;Cc1cc2[nH]ncc2cc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1;YYDJCLCSBYCSCO-UHFFFAOYSA-N;404.52;4.46;25182901;CHEMBL1080382;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-7;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.0000001
MM475139;MM475139;O=c1[nH][nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12;ODIWALRZUVNYHC-UHFFFAOYSA-N;279.26;1.97;11952564;CHEMBL1080497;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-5.46;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000003467368504525317
MM475140;MM475140;c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1;SDUHCRWJXFZMQH-UHFFFAOYSA-N;262.27;3.28;11952665;CHEMBL1080512;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.4;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000039810717055349695
MM475141;MM475141;O=c1[nH]c(=O)c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1;VYTAHRSDFGGCON-UHFFFAOYSA-N;307.27;1.33;46880424;CHEMBL1080513;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.7;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000019952623149688786
MM475142;MM475142;CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3[nH]ncc3c2)ncn1;HAKUBDUVAGUCGC-UHFFFAOYSA-N;350.43;3.23;25182899;CHEMBL1080865;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-5.07;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.00000851138038202376
MM475143;MM475143;CCCN(CCC)c1cc(C(=O)Nc2ccc(O)cc2)ncn1;UWKRVWBQFLKJHP-UHFFFAOYSA-N;314.39;3.06;46880801;CHEMBL1081646;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-4.67;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000021379620895022323
MM475144;MM475144;Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1;BGHQPXFERWTACA-UHFFFAOYSA-N;326.4;3.49;25182621;CHEMBL1081654;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-4.66;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.00002187761623949552
MM475145;MM475145;Cn1c(=O)[nH]c2nc(-c3ccco3)c(-c3ccncn3)cc21;OWBPIGOKYQPEBA-UHFFFAOYSA-N;293.29;1.98;11952559;CHEMBL1081841;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.49;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.00003235936569296281
MM475146;MM475146;O=C(Nc1ccc(-c2ccncn2)c(-c2ccco2)n1)C1CC1;QLBNYHQORUEQJE-UHFFFAOYSA-N;306.33;3.15;46866592;CHEMBL1081971;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.35;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.00004466835921509635
Amoxicillin;MM00716;CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O;LSQZJLSUYDQPKJ-NJBDSQKTSA-N;365.41;0.02;33613;CHEMBL1082;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.1;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000007943282347242822
MM475147;MM475147;Nc1[nH]nc2nc(-c3ccco3)c(-c3ccncn3)cc12;CUIYZPCLAYEKMZ-UHFFFAOYSA-N;278.28;2.26;11952670;CHEMBL1082001;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.62;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.0000239883291901949
MM475148;MM475148;c1coc(-c2nc3[nH]ncc3cc2-c2ccncn2)c1;FUZVDFCUPYVIEA-UHFFFAOYSA-N;263.26;2.67;11952560;CHEMBL1082002;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1100692/target=_blank>CHEMBL1100692</a>;;-4.41;Eastwood P, Gonzalez J, Paredes S, Fonquerna S, CardĂşs A, Alonso JA, Nueda A, Domenech T, Reinoso RF, Vidal B.: Discovery of potent and selective bicyclic A(2B) adenosine receptor antagonists via bioisosteric amide replacement. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000038904514499428046
MM475151;MM475151;Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1;GZZVZWYVRPVSBJ-UHFFFAOYSA-N;515.64;3.34;25154344;CHEMBL1082869;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-5.7;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.0000019952623149688787
MM475164;MM475164;Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1;PSYRPGKNBHSBJV-UHFFFAOYSA-N;477.61;4.1;46881623;CHEMBL1083828;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-5.62;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.0000023988329190194897
MM475193;MM475193;Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1;UUZYCNGFSOOOSO-UHFFFAOYSA-N;389.48;2.43;25182756;CHEMBL1087142;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-4.9;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.000012589254117941661
MM475200;MM475200;O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1;ORHOSJNREFXVLJ-UHFFFAOYSA-N;451.57;3.84;25182926;CHEMBL1090423;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1101572/target=_blank>CHEMBL1101572</a>;;-6.1;Crosignani S, Bombrun A, Covini D, Maio M, Marin D, Quattropani A, Swinnen D, Simpson D, Sauer W, FranĂ§on B, Martin T, Cambet Y, Nichols A, Martinou I, Burgat-Charvillon F, Rivron D, Donini C, Schott O, Eligert V, Novo-Perez L, Vitte PA, Arrighi JF.: Discovery of a novel series of potent S1P1 agonists. Bioorg Med Chem Lett, Volume 20 (5), 2010;CACO-2;0.0000007943282347242822
MM475205;MM475205;CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cn2)CC1;HVPUGUKUEQHDMX-UHFFFAOYSA-N;390.89;4.07;46884463;CHEMBL1092106;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1107886/target=_blank>CHEMBL1107886</a>;;-5.14;Berlin M, Lee YJ, Boyce CW, Wang Y, Aslanian R, McCormick KD, Sorota S, Williams SM, West RE, Korfmacher W.: Reduction of hERG inhibitory activity in the 4-piperidinyl urea series of H3 antagonists. Bioorg Med Chem Lett, Volume 20 (7), 2010;CACO-2;0.000007244359600749906
MM475206;MM475206;O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccnnc2)CC1;OLGOESKHTHMVLF-UHFFFAOYSA-N;480.41;4.62;46883919;CHEMBL1092109;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1107886/target=_blank>CHEMBL1107886</a>;;-4.57;Berlin M, Lee YJ, Boyce CW, Wang Y, Aslanian R, McCormick KD, Sorota S, Williams SM, West RE, Korfmacher W.: Reduction of hERG inhibitory activity in the 4-piperidinyl urea series of H3 antagonists. Bioorg Med Chem Lett, Volume 20 (7), 2010;CACO-2;0.00002691534803926914
MM475207;MM475207;CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1;XFXZWVGQXNFWDE-UHFFFAOYSA-N;415.51;2.76;46866400;CHEMBL1092257;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1105306/target=_blank>CHEMBL1105306</a>;;-4.51;PĂ©gurier C, Bosman N, Collart P, Delporte ML, Leclercq K, LengelĂ© S, Kanduluru AK, Meunier S, Pacico N, Vadali LR, Wagner A, Wolff C, Provins L.: Benzyl prolinate derivatives as novel selective KCC2 blockers. Bioorg Med Chem Lett, Volume 20 (8), 2010;CACO-2;0.00003090295432513592
MM475209;MM475209;CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1;WHSOLWOTCHFFBK-ZQGJOIPISA-N;434.55;2.22;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109859/target=_blank>CHEMBL1109859</a>;;-4.84;Kakinuma H, Oi T, Hashimoto-Tsuchiya Y, Arai M, Kawakita Y, Fukasawa Y, Iida I, Hagima N, Takeuchi H, Chino Y, Asami J, Okumura-Kitajima L, Io F, Yamamoto D, Miyata N, Takahashi T, Uchida S, Yamamoto K.: (1S)-1,5-anhydro-1-[5-(4-ethoxybenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol (TS-071) is a potent, selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitor for type 2 diabetes treatment. J Med Chem, Volume 53 (8), 2010;CACO-2;0.00001445439770745928
MM475210;MM475210;O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1;WHBCDNPPOUFKAB-UHFFFAOYSA-N;474.42;5.71;46884428;CHEMBL1094030;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1107886/target=_blank>CHEMBL1107886</a>;;-4.94;Berlin M, Lee YJ, Boyce CW, Wang Y, Aslanian R, McCormick KD, Sorota S, Williams SM, West RE, Korfmacher W.: Reduction of hERG inhibitory activity in the 4-piperidinyl urea series of H3 antagonists. Bioorg Med Chem Lett, Volume 20 (7), 2010;CACO-2;0.000011481536214968817
MM475220;MM475220;Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2;ZOBRPBVIEUWYJR-UHFFFAOYSA-N;321.34;2.42;44129603;CHEMBL1098060;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109147/target=_blank>CHEMBL1109147</a>;;-5.57;Beria I, Ballinari D, Bertrand JA, Borghi D, Bossi RT, Brasca MG, Cappella P, Cappella P, Caruso M, Ceccarelli W, Ciavolella A, Cristiani C, Croci V, De Ponti A, Fachin G, Ferguson RD, Lansen J, Moll JK, Pesenti E, Posteri H, Perego R, Rocchetti M, Storici P, Volpi D, Valsasina B.: Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors. J Med Chem, Volume 53 (9), 2010;CACO-2;0.0000026915348039269138
MM475222;MM475222;FC(F)(F)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1;BUBWRIVYXMCTAG-UHFFFAOYSA-N;432.41;4.89;22353151;CHEMBL109937;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.68;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.0000020892961308540407
Imipramine;MM00504;CN(C)CCCN1c2ccccc2CCc2ccccc21;BCGWQEUPMDMJNV-UHFFFAOYSA-N;280.42;3.88;3696;CHEMBL11;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638187/target=_blank>CHEMBL638187</a>;;-5.3;Wohnsland F, Faller B.: High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes. J Med Chem, Volume 44 (6), 2001;CACO-2;0.000005011872336272725
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.41;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000038904514499428046
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-4.36;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.000043651583224016566
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015280/target=_blank>CHEMBL1015280</a>;;-4.57;Ettari R, Micale N, Schirmeister T, Gelhaus C, Leippe M, Nizi E, Di Francesco ME, Grasso S, ZappalĂ  M.: Novel peptidomimetics containing a vinyl ester moiety as highly potent and selective falcipain-2 inhibitors. J Med Chem, Volume 52 (7), 2009;CACO-2;0.00002691534803926914
MM475225;MM475225;CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1;KXNPVXPOPUZYGB-IOVMHBDKSA-N;508.65;0.91;92722;CHEMBL1166;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-6.52;10.1016/S0960-894X(00)80064-5;CACO-2;0.0000003019951720402019
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-3.92;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00012022644346174131
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-3.12;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0007585775750291836
Alanine;MM475229;CC(N)C(=O)O;QNAYBMKLOCPYGJ-UHFFFAOYSA-N;89.09;-0.58;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.42;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000003801893963205613
MM475231;MM475231;c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1;PTKHFRNHJULJKT-UHFFFAOYSA-N;316.49;3.93;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638030/target=_blank>CHEMBL638030</a>;;-5.63;Apodaca R, Dvorak CA, Xiao W, Barbier AJ, Boggs JD, Wilson SJ, Lovenberg TW, Carruthers NI.: A new class of diamine-based human histamine H3 receptor antagonists: 4-(aminoalkoxy)benzylamines. J Med Chem, Volume 46 (18), 2003;CACO-2;0.0000023442288153199226
MM475232;MM475232;COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12;GZGLPBNOIFLLRE-UHFFFAOYSA-N;366.4;3.01;9820526;CHEMBL129857;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-4.85;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.000014125375446227555
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.19;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00006456542290346549
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-4.04;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00009120108393559096
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.57;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.00002691534803926914
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840608/target=_blank>CHEMBL840608</a>;;-4.74;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;CACO-2;0.000018197008586099827
MM475235;MM475235;COc1cccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c12;QUNDTWAVFFGEKW-UHFFFAOYSA-N;352.27;2.3;15435249;CHEMBL133412;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-5.83;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.000001479108388168207
MM475236;MM475236;Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1;RPHPZHQLDZECGT-UHFFFAOYSA-N;461.55;3.21;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-6.7;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.00000019952623149688787
MM475237;MM475237;Cc1cc(COc2ccc(NC(=O)C3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1;RJSKOAOWDAMMHR-GMAHTHKFSA-N;448.52;3.28;9889867;CHEMBL134908;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-5.68;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000020892961308540407
MM475238;MM475238;O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12;;379.39;2.47;506214;CHEMBL135339;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL956793/target=_blank>CHEMBL956793</a>;;-5;Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF.: Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorg Med Chem Lett, Volume 19 (7), 2009;CACO-2;0.00001
MM475238;MM475238;O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12;;379.39;2.47;506214;CHEMBL135339;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.33;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000004677351412871981
MM475239;MM475239;O=C(O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1;KHANBRBFKNNRSS-UHFFFAOYSA-N;490.44;4.68;10141196;CHEMBL136291;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.02;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.000009549925860214369
MM475240;MM475240;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)NC(C)(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;ZNCOVHFRMJEGMK-ZEQRLZLVSA-N;533.63;4.01;44356993;CHEMBL137013;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.15;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000007079457843841374
MM475241;MM475241;Cc1cc(COc2ccc(NC(=O)C3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1;XXYKPFAJBJFQQP-VXKWHMMOSA-N;448.52;3.13;44356924;CHEMBL137315;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000001
MM475242;MM475242;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)OC4CC4)CC3C(=O)NO)cc2)c2ccccc2n1;DQLBBYKDXWLUIC-ZEQRLZLVSA-N;518.57;3.8;44356971;CHEMBL137365;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.00000019952623149688787
MM475243;MM475243;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;QOGHJMHAONXOFF-ZEQRLZLVSA-N;504.59;3.69;44357029;CHEMBL137703;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.52;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000003019951720402019
MM475244;MM475244;C[C@H](OC[C@H](c1ccccc1)N1CCN(CCOCC(=O)O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1;VONJODYKTRPIQC-FDDCHVKYSA-N;548.52;5.26;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.06;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.000008709635899560814
MM475245;MM475245;O=C(O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1;ZOXBUIMAXBOWFJ-UHFFFAOYSA-N;534.5;4.7;10230370;CHEMBL139382;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.38;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.000004168693834703355
MM475246;MM475246;NC(=O)CN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1;SQNYJTSIWKBHBD-FQEVSTJZSA-N;489.46;4.09;44358568;CHEMBL139499;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.1;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.000007943282347242822
MM475247;MM475247;COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1;VHPMRGRQOUULNW-UHFFFAOYSA-N;462.53;3.76;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638021/target=_blank>CHEMBL638021</a>;;-4.29;Pruitt JR, Pinto DJ, Galemmo RA, Alexander RS, Rossi KA, Wells BL, Drummond S, Bostrom LL, Burdick D, Bruckner R, Chen H, Smallwood A, Wong PC, Wright MR, Bai S, Luettgen JM, Knabb RM, Lam PY, Wexler RR.: Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1). J Med Chem, Volume 46 (25), 2003;CACO-2;0.00005128613839913648
MM475254;MM475254;c1ccc(Cn2ccnc2)cc1;KKKDZZRICRFGSD-UHFFFAOYSA-N;158.2;1.93;77918;CHEMBL14192;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.17;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00006760829753919819
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.42;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.000038018939632056124
MM475255;MM475255;COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1;GIBFSRBTDFHVKQ-UHFFFAOYSA-N;463.52;3.15;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638021/target=_blank>CHEMBL638021</a>;;-5.96;Pruitt JR, Pinto DJ, Galemmo RA, Alexander RS, Rossi KA, Wells BL, Drummond S, Bostrom LL, Burdick D, Bruckner R, Chen H, Smallwood A, Wong PC, Wright MR, Bai S, Luettgen JM, Knabb RM, Lam PY, Wexler RR.: Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1). J Med Chem, Volume 46 (25), 2003;CACO-2;0.000001096478196143185
MM475256;MM475256;NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1;XNSAINXGIQZQOO-SRVKXCTJSA-N;362.39;-1.81;638678;CHEMBL1472;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898108/target=_blank>CHEMBL898108</a>;;-6.83;Wessling ST, Ross BP, Koda Y, Blanchfield JT, Toth I.: Caco-2 cell permeability and stability of two d-glucopyranuronamide conjugates of thyrotropin-releasing hormone. Bioorg Med Chem, Volume 15 (14), 2007;CACO-2;0.0000001479108388168207
MM475259;MM475259;NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F;TYPXEIGMGZWOGB-UHFFFAOYSA-N;533.51;4.06;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638021/target=_blank>CHEMBL638021</a>;;-5.19;Pruitt JR, Pinto DJ, Galemmo RA, Alexander RS, Rossi KA, Wells BL, Drummond S, Bostrom LL, Burdick D, Bruckner R, Chen H, Smallwood A, Wong PC, Wright MR, Bai S, Luettgen JM, Knabb RM, Lam PY, Wexler RR.: Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1). J Med Chem, Volume 46 (25), 2003;CACO-2;0.000006456542290346549
MM475261;MM475261;CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1;KYWBDNUTAGEEDQ-UHFFFAOYSA-N;514.53;4.67;10555959;CHEMBL153946;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-5.47;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.0000033884415613920275
MM475262;MM475262;Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1;KELNLWXVDRBKCA-UHFFFAOYSA-N;479.54;3.35;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-6.02;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.0000009549925860214369
MM475263;MM475263;NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1;NMOZOQNFWYWZQF-UHFFFAOYSA-N;533.51;4.06;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-6.04;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.0000009120108393559096
MM475264;MM475264;Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1;WJIPVTTXLNWLTQ-UHFFFAOYSA-N;460.56;3.96;10579028;CHEMBL156775;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-5.92;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.0000012022644346174132
MM475265;MM475265;Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12;JNGWPAXVXOJMED-UHFFFAOYSA-N;545.67;2.99;44374707;CHEMBL159435;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655613/target=_blank>CHEMBL655613</a>;;-5.72;Rewinkel JB, Lucas H, van Galen PJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: 1-Aminoisoquinoline as benzamidine isoster in the design and synthesis of orally active thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (5), 1999;CACO-2;0.0000019054607179632483
MM474359;MM474359;CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1;VAAUVRVFOQPIGI-SPQHTLEESA-N;554.59;-1.2;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.88;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.00000013182567385564074
MM475268;MM475268;NC(=O)c1cccc(Cc2ncccn2)c1;VBVDJAQIFQGHBP-UHFFFAOYSA-N;213.24;1.17;44375993;CHEMBL162846;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.46;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00003467368504525317
MM475269;MM475269;O=C(O)c1ccc(Cn2cccn2)cc1;ZHQQRHUITAFMTC-UHFFFAOYSA-N;202.21;1.63;6484268;CHEMBL162897;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.44;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000036307805477010103
MM475270;MM475270;N#Cc1cccc(Cn2cccn2)c1;XBYBAGJXNBFJON-UHFFFAOYSA-N;183.21;1.8;24692093;CHEMBL162939;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.14;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00007244359600749906
MM475272;MM475272;N#Cc1cccc(Cc2ncccn2)c1;ORUUEUDAGDOAFE-UHFFFAOYSA-N;195.23;1.94;44376045;CHEMBL163429;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.18;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00006606934480075965
MM475273;MM475273;NC(=O)c1cccc(Cn2cccn2)c1;ASCGVLMPDBVQPU-UHFFFAOYSA-N;201.23;1.03;44375994;CHEMBL163451;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.35;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00004466835921509635
MM475275;MM475275;O=C(O)c1ccc(Cc2ncccn2)cc1;MRWQACAGQLPROF-UHFFFAOYSA-N;214.22;1.77;44375667;CHEMBL163641;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.27;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000005370317963702533
MM475276;MM475276;Nc1cccc(Cn2cnc3ccccc32)c1;PBCMAQMJRXLGTE-UHFFFAOYSA-N;223.28;2.67;20119598;CHEMBL163694;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.24;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000057543993733715664
MM475277;MM475277;CS(=O)(=O)Nc1cccc(Cn2cnc3ccccc32)c1;QJFBALZHOBBCPS-UHFFFAOYSA-N;301.37;2.46;44375632;CHEMBL163823;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.63;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00002344228815319923
MM475278;MM475278;N#Cc1cccc(Cn2ccnc2)c1;BTCQQQUDIZILEJ-UHFFFAOYSA-N;183.21;1.8;24692916;CHEMBL163922;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.17;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00006760829753919819
MM475279;MM475279;N#Cc1cccc(Cn2cnc3ccccc32)c1;LXWMENDLAGLVFJ-UHFFFAOYSA-N;233.27;2.96;24699766;CHEMBL163981;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.18;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00006606934480075965
MM475280;MM475280;O=C(O)c1cccc(Cn2cccn2)c1;UMYNAPRDOSIHOY-UHFFFAOYSA-N;202.21;1.63;1263648;CHEMBL164271;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.53;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000002951209226666384
MM475281;MM475281;O=C(O)Cc1ccc(Cn2ccnc2)cc1;IAPNYZNTJQNQJK-UHFFFAOYSA-N;216.24;1.56;44375743;CHEMBL164365;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-6.15;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000007079457843841374
MM475282;MM475282;Cc1c(NC(=O)OCC2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12;LUJZZYWHBDHDQX-QFIPXVFZSA-N;530.56;3.86;10437018;CHEMBL1645462;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052837/target=_blank>CHEMBL1052837</a>;;-4.67;Gavai AV, Fink BE, Fairfax DJ, Martin GS, Rossiter LM, Holst CL, Kim SH, Leavitt KJ, Mastalerz H, Han WC, Norris D, Goyal B, Swaminathan S, Patel B, Mathur A, Vyas DM, Tokarski JS, Yu C, Oppenheimer S, Zhang H, Marathe P, Fargnoli J, Lee FY, Wong TW, Vite GD.: Discovery and preclinical evaluation of [4-[[1-(3-fluorophenyl)methyl]-1H-indazol-5-ylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamic acid, (3S)-3-morpholinylmethyl ester (BMS-599626), a selective and orally efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases. J Med Chem, Volume 52 (21), 2009;CACO-2;0.000021379620895022323
MM475283;MM475283;CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1;SHXBHHDCBHQKLF-ISYMSECWSA-N;574.81;5.12;454914;CHEMBL166175;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633586/target=_blank>CHEMBL633586</a>;;-4.73;10.1016/S0960-894X(00)80673-3;CACO-2;0.000018620871366628657
MM475284;MM475284;CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1ccccn1;KXAMGWBBXZAXQR-KKASSDGMSA-N;516.73;3.73;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633586/target=_blank>CHEMBL633586</a>;;-5.92;10.1016/S0960-894X(00)80673-3;CACO-2;0.0000012022644346174132
MM475285;MM475285;COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(CC(N)c3ccccc3)c2=O)c1F;BZOJHIQSCLXVAL-FQEVSTJZSA-N;487.49;1.93;44388018;CHEMBL175443;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851904/target=_blank>CHEMBL851904</a>;;-4.59;Guo Z, Wu D, Zhu YF, Tucci FC, Regan CF, Rowbottom MW, Struthers RS, Xie Q, Reijmers S, Sullivan SK, Sai Y, Chen C.: Structure-activity relationships of 1,3,5-triazine-2,4,6-triones as human gonadotropin-releasing hormone receptor antagonists. Bioorg Med Chem Lett, Volume 15 (16), 2005;CACO-2;0.000025703957827688645
MM475286;MM475286;Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;NSBCPJHADHWACD-UHFFFAOYSA-N;485.4;4.5;11320069;CHEMBL175449;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-5.13;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000007413102413009177
MM475287;MM475287;COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N3CCC(C)CC3)cc2c1;IEUYOUGDJWEGKK-UHFFFAOYSA-N;532.67;4.13;22665728;CHEMBL175546;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.28;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000005248074602497723
MM474758;MM474758;CN(CC(=O)O)C(=O)CN;;146.15;-1.51;;CHEMBL175737;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896858/target=_blank>CHEMBL896858</a>;;-4.96;Hubatsch I, Arvidsson PI, Seebach D, Luthman K, Artursson P.: Beta- and gamma-di- and tripeptides as potential substrates for the oligopeptide transporter hPepT1. J Med Chem, Volume 50 (21), 2007;CACO-2;0.000010964781961431852
MM475288;MM475288;CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1;ZLUOAFAJSUPHOG-UHFFFAOYSA-N;532.52;4.81;9895762;CHEMBL176140;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-5.32;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.00000478630092322638
MM475289;MM475289;CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;PNEWMVVHZXAPHB-UHFFFAOYSA-N;499.43;4.75;10141691;CHEMBL176494;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-5.48;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000033113112148259077
MM475291;MM475291;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CN4CCCC4)cc3F)cc12;GONSXYIFCYXXJP-UHFFFAOYSA-N;554.51;4.79;11181893;CHEMBL179665;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-4.64;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00002290867652767775
MM475292;MM475292;COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F;CJUWBZDJMYYRDG-QFIPXVFZSA-N;495.5;4.16;11167850;CHEMBL179691;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008937/target=_blank>CHEMBL1008937</a>;;-4.75;Chen C, Wu D, Guo Z, Xie Q, Reinhart GJ, Madan A, Wen J, Chen T, Huang CQ, Chen M, Chen Y, Tucci FC, Rowbottom M, Pontillo J, Zhu YF, Wade W, Saunders J, Bozigian H, Struthers RS.: Discovery of sodium R-(+)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor. J Med Chem, Volume 51 (23), 2008;CACO-2;0.00001778279410038923
MM475293;MM475293;Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;JBAZPOYGAUQDAO-UHFFFAOYSA-N;485.4;4.41;10140911;CHEMBL179964;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-5.33;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000004677351412871981
MM475294;MM475294;Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1;RLQDDFZTFKMONF-UHFFFAOYSA-N;511.64;3.75;18002726;CHEMBL181807;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475295;MM475295;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(OCc2ccccc2)c1;NOUCOYNKCVTYDV-CLOONOSVSA-N;494.61;4.34;44392508;CHEMBL182614;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838212/target=_blank>CHEMBL838212</a>;;-5.17;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.000006760829753919819
MM475296;MM475296;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(NC(=O)c2ccccc2)c1;WYTFAQBIDABWBM-KOSHJBKYSA-N;507.61;4.01;44392490;CHEMBL182708;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825373/target=_blank>CHEMBL825373</a>;;-6.05;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.0000008912509381337459
MM475297;MM475297;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1;VMEQJHZAHNCRQC-UHFFFAOYSA-N;483.59;3.26;10277706;CHEMBL182730;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-5.8;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000001584893192461114
MM475298;MM475298;Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1;VTKKCTKODCNOOX-UHFFFAOYSA-N;469.56;2.63;18002764;CHEMBL183431;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475299;MM475299;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1;LCIIHDPWZSSNGB-UHFFFAOYSA-N;470.55;3.34;10183693;CHEMBL183868;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-5.3;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000005011872336272725
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.15;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000007079457843841374
MM475300;MM475300;Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1;QDMJDGKLXWJUSU-UHFFFAOYSA-N;469.56;2.77;18002729;CHEMBL184062;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475301;MM475301;Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1;ZLXSMXRIMOZSHG-UHFFFAOYSA-N;483.59;2.97;18002715;CHEMBL184265;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475302;MM475302;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1;AENHIDVKFOYIJJ-UHFFFAOYSA-N;511.64;3.89;10207780;CHEMBL184553;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.00000019952623149688787
MM475303;MM475303;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(OS(=O)(=O)c2ccccc2)c1;PGIVEOHZAMQLKP-KOSHJBKYSA-N;544.65;3.53;44392569;CHEMBL184584;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838212/target=_blank>CHEMBL838212</a>;;-5.15;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.000007079457843841373
MM475304;MM475304;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1;QKSLJJWUWAALHK-UHFFFAOYSA-N;469.56;2.77;10162245;CHEMBL184782;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475305;MM475305;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3CC(C)C)cc2)c2ccccc2n1;JCNKARFKCMFPMK-UHFFFAOYSA-N;525.67;4.28;10230012;CHEMBL184889;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.15;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000007079457843841374
MM475306;MM475306;CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1;XDBJJTDYSZNDQT-UHFFFAOYSA-N;525.67;4.14;44393520;CHEMBL184942;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-5.74;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000018197008586099826
MM475307;MM475307;C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1;PGTJOSSSBWAALE-UHFFFAOYSA-N;509.63;3.53;18002722;CHEMBL185159;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.01;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000000977237220955811
MM475308;MM475308;Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1;NWEMVUGYMZFTLT-UHFFFAOYSA-N;455.54;2.38;18002736;CHEMBL185279;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475309;MM475309;Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;IFZNBBFLMYGGPO-UHFFFAOYSA-N;511.64;3.75;18002765;CHEMBL185521;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.19;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000000645654229034655
MM474574;MM474574;CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12;;474.59;1.61;;CHEMBL192;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.32;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000047863009232263804
MM474574;MM474574;CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12;;474.59;1.61;;CHEMBL192;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-4.06;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00008709635899560814
MM475315;MM475315;Oc1cccc(-c2ccc3cc(O)ccc3c2)c1;VHWBXEUHUQDHDH-UHFFFAOYSA-N;236.27;3.92;10192730;CHEMBL195217;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL929270/target=_blank>CHEMBL929270</a>;;-5.05;Frotscher M, Ziegler E, Marchais-Oberwinkler S, Kruchten P, Neugebauer A, Fetzer L, Scherer C, MĂĽller-Vieira U, Messinger J, Thole H, Hartmann RW.: Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) for the treatment of estrogen-dependent diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.00000891250938133746
MM475317;MM475317;CC(=O)c1sc(NC(=O)NC2CCCCC2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C;NDZYPHLNJZSQJY-QNWVGRARSA-N;486.66;5.43;11329244;CHEMBL195433;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851906/target=_blank>CHEMBL851906</a>;;-5.22;De Lucca GV, Kim UT, Vargo BJ, Duncia JV, Santella JB, Gardner DS, Zheng C, Liauw A, Wang Z, Emmett G, Wacker DA, Welch PK, Covington M, Stowell NC, Wadman EA, Das AM, Davies P, Yeleswaram S, Graden DM, Solomon KA, Newton RC, Trainor GL, Decicco CP, Ko SS.: Discovery of CC chemokine receptor-3 (CCR3) antagonists with picomolar potency. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000006025595860743581
MM475318;MM475318;COC(=O)NC(C(=O)NN(Cc1ccc(Br)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C;JTIFBCHFPVQSEH-UNMGZEBXSA-N;681.63;3.8;11513133;CHEMBL197500;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867573/target=_blank>CHEMBL867573</a>;;-4.38;Ekegren JK, Unge T, Safa MZ, Wallberg H, Samuelsson B, Hallberg A.: A new class of HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold. J Med Chem, Volume 48 (25), 2005;CACO-2;0.00004168693834703355
MM475319;MM475319;COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1;DTUIKCYPLPUCPC-UHFFFAOYSA-N;493.61;3.01;11569488;CHEMBL197660;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861802/target=_blank>CHEMBL861802</a>;;-4.44;Leopoldo M, Lacivita E, De Giorgio P, Colabufo NA, Niso M, Berardi F, Perrone R.: Design, synthesis, and binding affinities of potential positron emission tomography (PET) ligands for visualization of brain dopamine D3 receptors. J Med Chem, Volume 49 (1), 2006;CACO-2;0.0000363078054770101
MM475320;MM475320;Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC(C)C)c1C#N;QWHMQQHHLRCLLD-UHFFFAOYSA-N;377.41;3.46;11660832;CHEMBL198876;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL881421/target=_blank>CHEMBL881421</a>;;-4.62;Liu C, Wrobleski ST, Lin J, Ahmed G, Metzger A, Wityak J, Gillooly KM, Shuster DJ, McIntyre KW, Pitt S, Shen DR, Zhang RF, Zhang H, Doweyko AM, Diller D, Henderson I, Barrish JC, Dodd JH, Schieven GL, Leftheris K.: 5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase. J Med Chem, Volume 48 (20), 2005;CACO-2;0.0000239883291901949
MM475321;MM475321;COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1;VAEZCFWPDODBFF-UHFFFAOYSA-N;474.57;3.35;11569099;CHEMBL199329;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861802/target=_blank>CHEMBL861802</a>;;-5.18;Leopoldo M, Lacivita E, De Giorgio P, Colabufo NA, Niso M, Berardi F, Perrone R.: Design, synthesis, and binding affinities of potential positron emission tomography (PET) ligands for visualization of brain dopamine D3 receptors. J Med Chem, Volume 49 (1), 2006;CACO-2;0.000006606934480075964
MM475324;MM475324;COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc(-c5ccco5)[nH]n4)CC3)c2c1;MQCABDUKZLMPQP-UHFFFAOYSA-N;464.53;3.15;11605088;CHEMBL199836;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861802/target=_blank>CHEMBL861802</a>;;-5.13;Leopoldo M, Lacivita E, De Giorgio P, Colabufo NA, Niso M, Berardi F, Perrone R.: Design, synthesis, and binding affinities of potential positron emission tomography (PET) ligands for visualization of brain dopamine D3 receptors. J Med Chem, Volume 49 (1), 2006;CACO-2;0.000007413102413009177
MM474963;MM474963;CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21;;314.33;1.98;11438405;CHEMBL200906;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860259/target=_blank>CHEMBL860259</a>;;-5.3;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;CACO-2;0.000005011872336272725
MM474963;MM474963;CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21;;314.33;1.98;11438405;CHEMBL200906;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860260/target=_blank>CHEMBL860260</a>;;-4.49;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;CACO-2;0.00003235936569296281
MM475327;MM475327;Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O;LRAYIUHUAWSEDX-UHFFFAOYSA-N;468.52;2.55;9806160;CHEMBL201115;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL865870/target=_blank>CHEMBL865870</a>;;-5.71;Geneste H, Backfisch G, Braje W, Delzer J, Haupt A, Hutchins CW, King LL, Kling A, Teschendorf HJ, Unger L, Wernet W.: Synthesis and SAR of highly potent and selective dopamine D(3)-receptor antagonists: 1H-pyrimidin-2-one derivatives. Bioorg Med Chem Lett, Volume 16 (3), 2006;CACO-2;0.0000019498445997580454
MM475328;MM475328;O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1;XVHMPUZJYISELN-UHFFFAOYSA-N;411.25;5.1;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859819/target=_blank>CHEMBL859819</a>;;-5.18;Salem OI, Frotscher M, Scherer C, Neugebauer A, Biemel K, Streiber M, Maas R, Hartmann RW.: Novel 5alpha-reductase inhibitors: synthesis, structure-activity studies, and pharmacokinetic profile of phenoxybenzoylphenyl acetic acids. J Med Chem, Volume 49 (2), 2006;CACO-2;0.000006606934480075964
MM475329;MM475329;CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1;FKHBHNWGBJHKGW-UHFFFAOYSA-N;517.6;4.7;11237664;CHEMBL201232;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853614/target=_blank>CHEMBL853614</a>;;-6.48;Geneste H, Backfisch G, Braje W, Delzer J, Haupt A, Hutchins CW, King LL, Lubisch W, Steiner G, Teschendorf HJ, Unger L, Wernet W.: Synthesis and SAR of highly potent and selective dopamine D(3)-receptor antagonists: Quinolin(di)one and benzazepin(di)one derivatives. herve.geneste@abbott.com. Bioorg Med Chem Lett, Volume 16 (3), 2006;CACO-2;0.0000003311311214825908
MM475334;MM475334;CN(C(=O)COc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;HQAGTEJQOVMWJI-UHFFFAOYSA-N;407.31;4.04;4610393;CHEMBL203290;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.54;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000028840315031266056
MM475335;MM475335;O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1;YZIQMIAREGGHFQ-UHFFFAOYSA-N;360.42;3.86;10247954;CHEMBL203535;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862183/target=_blank>CHEMBL862183</a>;;-4.52;Swahn BM, Xue Y, Arzel E, Kallin E, Magnus A, Plobeck N, Viklund J.: Design and synthesis of 2'-anilino-4,4'-bipyridines as selective inhibitors of c-Jun N-terminal kinase-3. Bioorg Med Chem Lett, Volume 16 (5), 2006;CACO-2;0.000030199517204020192
MM475336;MM475336;CCN(C(=O)c1ccc(C#N)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;ZPVWDVAAUFFDHR-UHFFFAOYSA-N;416.32;4.54;10273363;CHEMBL203991;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.41;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000038904514499428046
MM475337;MM475337;CC(C)C(=O)N(CCO)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;KOALTMALKSJVNL-UHFFFAOYSA-N;373.29;2.98;11595890;CHEMBL204109;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.28;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.00005248074602497723
MM475338;MM475338;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCCC4)cc3F)cc12;JAMANIGSQMZMOS-UHFFFAOYSA-N;578.57;6.66;23646300;CHEMBL204416;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.05;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.00000891250938133746
MM475339;MM475339;CNCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;IUCPGZLVLKJARS-UHFFFAOYSA-N;524.48;5.39;23646289;CHEMBL204994;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.46;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.000003467368504525317
MM475341;MM475341;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@H](N)C4)cc3F)cc12;YHIZCAWNRNQWMF-SFHVURJKSA-N;579.56;5.21;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.33;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.000004677351412871981
MM475342;MM475342;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1;VRUYZVHIDJWWTM-UHFFFAOYSA-N;447.54;4.45;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-5.44;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000036307805477010103
MM475344;MM475344;CCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;HLBZTKNWROADNW-UHFFFAOYSA-N;430.39;4.04;11582784;CHEMBL205462;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.3;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.00005011872336272725
MM475345;MM475345;CCC1=C(c2cccnc2)CCc2ccccc21;ZKPVULIWDZEZIT-UHFFFAOYSA-N;235.33;4.35;6540051;CHEMBL205503;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.67;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000021379620895022323
MM475346;MM475346;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1;HBYOIHRPSQTDLO-UHFFFAOYSA-N;504.63;4.38;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475347;MM475347;CN1CCN(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CC1;KDZYVICPZRDOIO-UHFFFAOYSA-N;593.59;5.42;23646302;CHEMBL205653;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.63;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.0000023442288153199226
MM475348;MM475348;C1=C(c2cccnc2)Cc2ccccc21;NNEAKBWZBQOQDH-UHFFFAOYSA-N;193.25;3.18;6540046;CHEMBL205782;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-5.18;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000006606934480075964
MM475349;MM475349;C1=C(c2cccnc2)CCc2ccccc21;AXLDMZNUHQOZFK-UHFFFAOYSA-N;207.28;3.57;6540047;CHEMBL205881;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.84;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.00001445439770745928
MM475350;MM475350;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1;XNQVZVNWVMQCPC-UHFFFAOYSA-N;533.65;3.68;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475351;MM475351;CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;ZMHUCHJRHVDHLO-UHFFFAOYSA-N;400.32;3.28;11625482;CHEMBL205931;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.17;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.00006760829753919819
MM475352;MM475352;CC1CC(c2cccnc2)=Cc2ccccc21;HIOBIABFPPEMPT-UHFFFAOYSA-N;221.3;4.13;6540053;CHEMBL206070;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.79;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.0000162181009735893
MM475353;MM475353;O=C(O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;RXCYESDNNJKLOO-UHFFFAOYSA-N;449.35;4.05;11546847;CHEMBL206201;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-6.4;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.0000003981071705534969
MM475354;MM475354;CC1=C(c2cccnc2)CCc2ccccc21;WBEMJRFRGOAAJI-UHFFFAOYSA-N;221.3;3.96;6540050;CHEMBL206283;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-5.47;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.0000033884415613920275
MM475355;MM475355;COc1ccc2c(c1)C=C(c1cccnc1)C2;KPJYOCDWGFDTFR-UHFFFAOYSA-N;223.28;3.19;6540048;CHEMBL206300;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.9;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000012589254117941661
MM475356;MM475356;CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;;528.47;4.25;204102;CHEMBL206335;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.25;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.000005623413251903491
MM475356;MM475356;CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;;528.47;4.25;204102;CHEMBL206335;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.25;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000005623413251903491
MM475356;MM475356;CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;;528.47;4.25;204102;CHEMBL206335;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-5.25;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.000005623413251903491
MM475356;MM475356;CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;;528.47;4.25;204102;CHEMBL206335;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-5.25;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000005623413251903491
MM475357;MM475357;COc1ccc2c(c1)CCC(c1cccnc1)=C2;WUTGTMFGCHNUET-UHFFFAOYSA-N;237.3;3.58;6540049;CHEMBL206351;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.87;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000013489628825916533
MM475358;MM475358;COC(=O)NC(C(=O)NN(Cc1ccc(-c2cccnc2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C;;679.82;4.1;11672001;CHEMBL206467;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867712/target=_blank>CHEMBL867712</a>;;-4.48;Ekegren JK, Ginman N, Johansson A, Wallberg H, Larhed M, Samuelsson B, Unge T, Hallberg A.: Microwave-accelerated synthesis of P1'-extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000033113112148259076
MM475358;MM475358;COC(=O)NC(C(=O)NN(Cc1ccc(-c2cccnc2)cc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C;;679.82;4.1;11672001;CHEMBL206467;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048544/target=_blank>CHEMBL1048544</a>;;-4.48;Mahalingam AK, Axelsson L, Ekegren JK, Wannberg J, KihlstrĂ¶m J, Unge T, Wallberg H, Samuelsson B, Larhed M, Hallberg A.: HIV-1 protease inhibitors with a transition-state mimic comprising a tertiary alcohol: improved antiviral activity in cells. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000033113112148259076
MM475359;MM475359;CC1Cc2ccccc2C=C1c1cccnc1;ARDWAGDGUKXSPH-UHFFFAOYSA-N;221.3;3.81;6540052;CHEMBL206550;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.83;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000014791083881682072
MM475360;MM475360;COC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;DKTUEVOKTCNLNR-UHFFFAOYSA-N;486.41;3.6;10206413;CHEMBL206562;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.48;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000033113112148259076
MM475361;MM475361;O=C(O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;NJHMKFSATBCLQS-UHFFFAOYSA-N;472.38;3.51;10299006;CHEMBL206756;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-5.77;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000001698243652461746
MM475362;MM475362;CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO;MAVDNGWEBZTACC-HNNXBMFYSA-N;414.51;0.45;11452716;CHEMBL206815;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867741/target=_blank>CHEMBL867741</a>;;-5.66;Levin JI, Chen JM, Laakso LM, Du M, Schmid J, Xu W, Cummons T, Xu J, Jin G, Barone D, Skotnicki JS.: Acetylenic TACE inhibitors. Part 3: Thiomorpholine sulfonamide hydroxamates. Bioorg Med Chem Lett, Volume 16 (6), 2006;CACO-2;0.0000021877616239495517
MM475364;MM475364;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1;OVSGONSKJHXDJO-UHFFFAOYSA-N;532.64;4.15;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.06;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000008709635899560814
MM475366;MM475366;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1;MCNQDQIVWJTIBW-UHFFFAOYSA-N;494.57;3.55;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.26;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000005495408738576248
MM475369;MM475369;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1;FAKDVMIECOUVIL-UHFFFAOYSA-N;524.62;4.79;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.3;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000005011872336272725
MM475370;MM475370;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1;MIUWEXKKKWGHOC-UHFFFAOYSA-N;518.66;4.63;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-5.62;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000023988329190194897
MM475371;MM475371;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1;NUVSGXIVCJBRBF-UHFFFAOYSA-N;449.51;3.3;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.1;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000007943282347242822
MM475373;MM475373;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)CC3)cc2)c2ccccc2n1;NHMWZOLCOOIQJX-UHFFFAOYSA-N;532.64;4.15;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.25;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.000000562341325190349
MM475374;MM475374;C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1;ALAICNBWAOLDPL-UHFFFAOYSA-N;514.63;3.99;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-5.49;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.000003235936569296281
MM475375;MM475375;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1;CBKSKDVWCOUHEC-UHFFFAOYSA-N;518.61;3.76;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.00000019952623149688787
MM475377;MM475377;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1;FQARNXJHFBTHOY-UHFFFAOYSA-N;546.67;4.54;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.1;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000007943282347242822
MM475378;MM475378;CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1;ADROOOBIKREWPX-UHFFFAOYSA-N;490.6;3.99;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475379;MM475379;CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1;CTANAKVMPKAIQD-UHFFFAOYSA-N;568.7;3.02;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.26;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000005495408738576248
MM475380;MM475380;CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(C(C)C)C3)nc2c(=O)[nH]1;SUNRSIDIGUGCSU-UHFFFAOYSA-N;438.53;3.41;135532825;CHEMBL208583;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.55;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.00002818382931264455
Chembl209446;MM469017;CN(CCOc1ccccc1Sc1ccccc1)CC(=O)O;WWTBASXWJHFVNF-UHFFFAOYSA-N;317.41;3.23;44414119;CHEMBL209446;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862964/target=_blank>CHEMBL862964</a>;;-4.48;Smith G, Mikkelsen G, Eskildsen J, Bundgaard C.: The synthesis and SAR of 2-arylsulfanylphenyl-1-oxyalkylamino acids as GlyT-1 inhibitors. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000033113112148259076
MM475382;MM475382;CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCOCC4)ccc3OCC)nc12;AANJEOKXWMXQIE-UHFFFAOYSA-N;439.52;2.6;135487662;CHEMBL209460;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.48;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.000033113112148259076
MM475384;MM475384;CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CCC)n(Cc3ccccn3)nc2c(=O)[nH]1;IQOUMUUIJXJPMR-UHFFFAOYSA-N;460.54;4.37;136043740;CHEMBL210603;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.38;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.00004168693834703355
MM475386;MM475386;CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CN(CC)C3)nc2c(=O)[nH]1;INLBUQIADGPECI-UHFFFAOYSA-N;438.53;3.41;135515565;CHEMBL210930;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.52;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.000030199517204020192
MM475387;MM475387;CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1;GJINLTTVIZRYJU-UHFFFAOYSA-N;546.55;5.55;22086976;CHEMBL211410;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.33;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000004677351412871981
MM475388;MM475388;CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O;IDRHXERJIOHEIJ-SIBCGJTDSA-N;351.36;1.85;9928389;CHEMBL211468;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL866148/target=_blank>CHEMBL866148</a>;;-5.62;Merritt JR, Rokosz LL, Nelson KH, Kaiser B, Wang W, Stauffer TM, Ozgur LE, Schilling A, Li G, Baldwin JJ, Taveras AG, Dwyer MP, Chao J.: Synthesis and structure-activity relationships of 3,4-diaminocyclobut-3-ene-1,2-dione CXCR2 antagonists. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.0000023988329190194897
MM475389;MM475389;CC(=O)NC(Cc1ccccc1)C(=O)N1CC(OCc2ccc3ccccc3c2)CC1CCCN=C(N)N;;515.66;3.13;11846673;CHEMBL212766;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854467/target=_blank>CHEMBL854467</a>;;-5.12;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.000007585775750291836
MM475389;MM475389;CC(=O)NC(Cc1ccccc1)C(=O)N1CC(OCc2ccc3ccccc3c2)CC1CCCN=C(N)N;;515.66;3.13;11846673;CHEMBL212766;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854468/target=_blank>CHEMBL854468</a>;;-5.21;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.000006165950018614822
MM475391;MM475391;Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1;CAZKPPOQQJGGBL-UHFFFAOYSA-N;554.72;5.03;23646363;CHEMBL213330;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-6.4;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.0000003981071705534969
MM475392;MM475392;CNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(N)Cc2ccc(F)cc2)C(CCN=C(N)N)C1=O;;561.66;1.12;44416135;CHEMBL213566;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027425/target=_blank>CHEMBL1027425</a>;;-6.48;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.0000003311311214825908
MM475392;MM475392;CNC(=O)C(Cc1ccc2ccccc2c1)N1CCN(C(=O)C(N)Cc2ccc(F)cc2)C(CCN=C(N)N)C1=O;;561.66;1.12;44416135;CHEMBL213566;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027426/target=_blank>CHEMBL1027426</a>;;-6.48;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.0000003311311214825908
MM475393;MM475393;Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)CC5)cc3)CC4)cc12;KZFKAYHQURWCNL-UHFFFAOYSA-N;602.62;5.44;23646159;CHEMBL213888;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-6.4;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.0000003981071705534969
MM475394;MM475394;O=C(O)[C@@H]1CCCN1CCOc1ccc(-c2ccccc2)cc1Sc1cccc(F)c1;YHOBMZUBDXFLGN-QFIPXVFZSA-N;437.54;5.57;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862964/target=_blank>CHEMBL862964</a>;;-4.6;Smith G, Mikkelsen G, Eskildsen J, Bundgaard C.: The synthesis and SAR of 2-arylsulfanylphenyl-1-oxyalkylamino acids as GlyT-1 inhibitors. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000025118864315095822
MM475395;MM475395;CCC(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O;IIYATGKFFIGIDZ-AXPXABNXSA-N;345.4;1.7;9968028;CHEMBL214047;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL866148/target=_blank>CHEMBL866148</a>;;-4.92;Merritt JR, Rokosz LL, Nelson KH, Kaiser B, Wang W, Stauffer TM, Ozgur LE, Schilling A, Li G, Baldwin JJ, Taveras AG, Dwyer MP, Chao J.: Synthesis and structure-activity relationships of 3,4-diaminocyclobut-3-ene-1,2-dione CXCR2 antagonists. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000012022644346174132
MM475397;MM475397;CN(C)C(=O)c1cccc(Nc2c(NC3CCCC3)c(=O)c2=O)c1O;ODDYNFJMZKNMIO-AXPXABNXSA-N;343.38;1.46;10268984;CHEMBL214162;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL866148/target=_blank>CHEMBL866148</a>;;-5;Merritt JR, Rokosz LL, Nelson KH, Kaiser B, Wang W, Stauffer TM, Ozgur LE, Schilling A, Li G, Baldwin JJ, Taveras AG, Dwyer MP, Chao J.: Synthesis and structure-activity relationships of 3,4-diaminocyclobut-3-ene-1,2-dione CXCR2 antagonists. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.00001
MM475399;MM475399;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1;ZLSUFGRBWKQUQB-UHFFFAOYSA-N;554.68;3.71;16086154;CHEMBL214605;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.96;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.000001096478196143185
MM475400;MM475400;Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1;YHWHZGNJXZQUQM-UHFFFAOYSA-N;503.63;3.23;11191318;CHEMBL214610;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-6.4;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.0000003981071705534969
MM475401;MM475401;Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1;HAVQUHAYFMIFJN-UHFFFAOYSA-N;486.6;3.58;16086145;CHEMBL215476;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.55;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.000002818382931264455
MM475402;MM475402;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1;IDHGAQOVWWBGFK-UHFFFAOYSA-N;489.61;2.92;11294760;CHEMBL215769;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.96;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.000001096478196143185
MM475407;MM475407;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCOC4)c4ccccc43)cc1C2;PDUHSGWCDRILIB-IXXGTQFESA-N;475.51;1.42;44420240;CHEMBL220101;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-5.4;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000003981071705534969
MM475408;MM475408;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cncnc4)c4ccccc43)cc1C2;NRFBJAZUUUIQSC-RUZDIDTESA-N;483.49;1.24;44420260;CHEMBL220146;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-5.4;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000003981071705534969
MM475411;MM475411;CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNCC21;AZBGLEQDAYJKBP-NSHDSACASA-N;284.28;2.37;11302765;CHEMBL221113;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL920384/target=_blank>CHEMBL920384</a>;;-4.67;Wacker DA, Varnes JG, Malmstrom SE, Cao X, Hung CP, Ung T, Wu G, Zhang G, Zuvich E, Thomas MA, Keim WJ, Cullen MJ, Rohrbach KW, Qu Q, Narayanan R, Rossi K, Janovitz E, Lehman-McKeeman L, Malley MF, Devenny J, Pelleymounter MA, Miller KJ, Robl JA.: Discovery of (R)-9-ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol- 6(2H)-one, a selective, orally active agonist of the 5-HT(2C) receptor. J Med Chem, Volume 50 (6), 2007;CACO-2;0.000021379620895022323
MM475413;MM475413;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2;BZGALMKCNIYKHV-AREMUKBSSA-N;482.5;1.84;44420235;CHEMBL223156;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-4.96;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000010964781961431852
MM475414;MM475414;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cnccn4)c4ccccc43)cc1C2;MLLMYNNPSHKYQO-RUZDIDTESA-N;483.49;1.24;44420256;CHEMBL223756;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-5.1;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000007943282347242822
MM475424;MM475424;CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1;XEVJUIZOZCFECP-UHFFFAOYSA-N;487.58;4.02;9913339;CHEMBL229008;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL890383/target=_blank>CHEMBL890383</a>;;-4.49;Watterson SH, Chen P, Zhao Y, Gu HH, Dhar TG, Xiao Z, Ballentine SK, Shen Z, Fleener CA, Rouleau KA, Obermeier M, Yang Z, McIntyre KW, Shuster DJ, Witmer M, Dambach D, Chao S, Mathur A, Chen BC, Barrish JC, Robl JA, Townsend R, Iwanowicz EJ.: Acridone-based inhibitors of inosine 5'-monophosphate dehydrogenase: discovery and SAR leading to the identification of N-(2-(6-(4-ethylpiperazin-1-yl)pyridin-3-yl)propan-2-yl)-2- fluoro-9-oxo-9,10-dihydroacridine-3-carboxamide (BMS-566419). J Med Chem, Volume 50 (15), 2007;CACO-2;0.00003235936569296281
MM475427;MM475427;CCOC(=O)CNC(CCc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN;FVYGXQLKUXZGOL-RPWUZVMVSA-N;531.05;2.27;44426253;CHEMBL230360;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889058/target=_blank>CHEMBL889058</a>;;-5.05;DĂ¶nnecke D, Schweinitz A, StĂĽrzebecher A, Steinmetzer P, Schuster M, StĂĽrzebecher U, Nicklisch S, StĂĽrzebecher J, Steinmetzer T.: From selective substrate analogue factor Xa inhibitors to dual inhibitors of thrombin and factor Xa. Part 3. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.00000891250938133746
MM475435;MM475435;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1;;459.51;2.7;54590406;CHEMBL3526474;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-6.05;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000008912509381337459
MM475437;MM475437;O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1;MOAKSXYTYAKBNI-UHFFFAOYSA-N;496.44;5.26;44430516;CHEMBL232418;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-5.2;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.00000630957344480193
MM475441;MM475441;O=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1CC(F)(F)F;ZFHZJGWAJOWZGK-UHFFFAOYSA-N;421.4;3.91;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.61;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000024547089156850286
MM475442;MM475442;O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCC(F)(F)CC1;ICHRXXYYJYXFNM-UHFFFAOYSA-N;469.58;4.73;44430527;CHEMBL233028;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-4.8;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.00001584893192461114
MM475444;MM475444;C#CCN1CC(NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;YIIFUMKWGPMPET-LADGPHEKSA-N;442.52;2.3;44431847;CHEMBL233629;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-6.15;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000007079457843841374
MM475445;MM475445;O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccc(Cl)cc1)C1CCCCC1;MVZBPBBWVBYVKZ-UHFFFAOYSA-N;468.04;5.14;44430541;CHEMBL233675;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-5;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.00001
MM475446;MM475446;O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1;LMEHSVKTVLMKTO-UHFFFAOYSA-N;394.78;4.45;44431911;CHEMBL233823;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.34;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000004570881896148752
MM475447;MM475447;CC#CCN1CC(NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;LBHPINDOHXBHHL-UKILVPOCSA-N;456.55;2.69;44431848;CHEMBL233842;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-5.72;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000019054607179632483
MM475448;MM475448;CCCCS(=O)(=O)N1CC(NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;XDSDBWPXGOPPFL-UKILVPOCSA-N;524.64;2.8;44431850;CHEMBL233843;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-6.52;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000003019951720402019
MM475449;MM475449;COC(=O)N1CC(NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1;ZASAXMMLZWOHBG-RBBKRZOGSA-N;462.51;2.44;44431851;CHEMBL233844;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-7;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000001
MM475450;MM475450;CC(C)(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21;JBFMVOOXTURQJL-UHFFFAOYSA-N;388.48;3.65;18334731;CHEMBL233892;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.67;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000021379620895022323
MM475451;MM475451;N#CCCCn1c(Cn2c(=O)n(C3CCC3)c3ccncc32)nc2ccccc21;VWEPARILXXFAMM-UHFFFAOYSA-N;386.46;3.62;18334710;CHEMBL233893;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.77;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00001698243652461746
MM475453;MM475453;O=C(NC1CCCC1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1;QCPYHSAHOYXXQK-DLBZAZTESA-N;441.94;3.63;9954980;CHEMBL233992;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897896/target=_blank>CHEMBL897896</a>;;-5.04;Qiao JX, Wang TC, Wang GZ, Cheney DL, He K, Rendina AR, Xin B, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Enantiopure five-membered cyclicdiamine derivatives as potent and selective inhibitors of factor Xa. Improving in vitro metabolic stability via core modifications. Bioorg Med Chem Lett, Volume 17 (18), 2007;CACO-2;0.000009120108393559096
MM475454;MM475454;Cc1cc(Cc2cccc(C(=O)NC3COCC3C(=O)NO)c2)c2ccccc2n1;UNCGRKPTWVECFJ-PZJWPPBQSA-N;405.45;2.38;44431853;CHEMBL234033;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-7;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000001
MM475455;MM475455;Cc1cc(Cc2ccc(C(=O)NC3CCOCC3C(=O)NO)cc2)c2ccccc2n1;NMHJSIJTDAPUMQ-RBBKRZOGSA-N;419.48;2.77;16730519;CHEMBL234034;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-6.22;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000006025595860743581
MM475456;MM475456;Cc1cc(Cc2ccc(C(=O)NC3CN(CC(C)(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;KEGZCMGJDRKBBL-UKILVPOCSA-N;474.61;3.72;44431846;CHEMBL234199;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-5.03;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.000009332543007969906
MM475457;MM475457;O=C(NCc1ccccn1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2;GALUBKKRBHABCT-UHFFFAOYSA-N;458.52;5.35;135796852;CHEMBL234479;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL896352/target=_blank>CHEMBL896352</a>;;-4.88;Tong Y, Claiborne A, Pyzytulinska M, Tao ZF, Stewart KD, Kovar P, Chen Z, Credo RB, Guan R, Merta PJ, Zhang H, Bouska J, Everitt EA, Murry BP, Hickman D, Stratton TJ, Wu J, Rosenberg SH, Sham HL, Sowin TJ, Lin NH.: 1,4-Dihydroindeno[1,2-c]pyrazoles as potent checkpoint kinase 1 inhibitors: extended exploration on phenyl ring substitutions and preliminary ADME/PK studies. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000013182567385564074
MM475458;MM475458;O=C(NC1CCN(C(=O)CCc2ccc(F)nc2)CC1)C(c1ccccc1)C1CCCCC1;IFFJKARLWFETLS-UHFFFAOYSA-N;451.59;4.62;44430555;CHEMBL234522;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-4.72;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.000019054607179632484
MM475459;MM475459;O=C(NC1CCN(C(=O)C=Cc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1;CENVSZJSDHGUKD-BUHFOSPRSA-N;431.58;4.57;44430556;CHEMBL234523;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-5.07;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.00000851138038202376
MM475462;MM475462;Cc1cncc(C=CC(=O)N2CCC(NC(=O)C(c3ccccc3)C3CCCCC3)CC2)c1;UDTUOBVREMCEKC-OUKQBFOZSA-N;445.61;4.87;44430557;CHEMBL234729;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-5.1;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.000007943282347242822
MM475464;MM475464;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1;DHISSSXEEMPPQB-XMMPIXPASA-N;537.62;3.42;23636371;CHEMBL235265;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.64;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000022908676527677747
MM475465;MM475465;NC(=O)C(Cc1ccccc1)N1CCNC(=O)CCNC(Cc2ccccc2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=O;BVUJMINMQKBSIS-ZEQRLZLVSA-N;636.71;-2.9;23730722;CHEMBL235510;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.27;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000005370317963702533
MM475466;MM475466;NC(=O)C(Cc1ccccc1)N1CCNC(=O)CCCNC(Cc2ccccc2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=O;FJAIODVIAPJCOL-DQEYMECFSA-N;650.74;-2.51;23730956;CHEMBL235515;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.56;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000002754228703338169
MM475467;MM475467;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1;FDHXDGIWUSXLEQ-UHFFFAOYSA-N;433.47;2.17;23635500;CHEMBL235710;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.6;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000025118864315095823
MM475468;MM475468;NC(=O)C(Cc1ccccc1)N1CCNC(=O)CCCCNC(Cc2ccccc2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=O;UMMASYNLXGQTLK-UIOOFZCWSA-N;664.76;-2.12;23730957;CHEMBL235919;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.82;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000015135612484362072
MM475469;MM475469;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC1=O;VRTNUMBPIBDYLD-BURNTYAHSA-N;645.72;-2.8;15409414;CHEMBL235999;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475470;MM475470;CN1CC(=O)N(C)CC(=O)N(C(Cc2ccccc2)C(N)=O)CCNC(=O)CCNC(Cc2ccccc2)C(=O)N(C)CC(=O)N(C)CC1=O;LBXJAAVDRRBXBR-NSOVKSMOSA-N;692.82;-1.53;23730840;CHEMBL236147;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.81;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000015488166189124828
MM475471;MM475471;O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1;PPTQGESVTYQYST-UHFFFAOYSA-N;376.34;3.67;44431899;CHEMBL236205;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.15;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000007079457843841373
MM475472;MM475472;CC(C)CC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C;OSJUGTDOLQDPEG-CWBXHPNXSA-N;673.77;-2.12;23731245;CHEMBL236213;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475473;MM475473;O=C(Nc1cccc(OC(F)(F)Cl)c1)c1ccnn1CCc1ccncc1;ZYNVSINHORTDLH-UHFFFAOYSA-N;392.79;3.94;44431901;CHEMBL236419;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.32;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.00000478630092322638
MM475474;MM475474;CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1;MXTUGQFJAIVHPO-UHFFFAOYSA-N;334.42;3.9;44431903;CHEMBL236420;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.09;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000008128305161640995
MM475476;MM475476;CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C(=O)CNC1=O;NCRTXTOOWLTIEL-LRSLUSHPSA-N;659.75;-2.46;23731244;CHEMBL237056;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475477;MM475477;CC(C)CC1C(=O)NCC(=O)N(C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C;KOSFSUYNKQIHHY-BJESRGMDSA-N;673.77;-2.12;23731246;CHEMBL237057;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475481;MM475481;CC(NC(=O)C(C)NC(=O)C(Cc1ccccc1)NCCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)N(CCN)C(Cc1ccccc1)C(N)=O;VJCGDOIUXBGBOZ-YPZLOKHQSA-N;710.83;-1.44;44435747;CHEMBL237220;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-6.7;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.00000019952623149688787
MM475482;MM475482;CNC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(N)=O;JGYBUXQVWOVQDV-BNCSLUSBSA-N;623.76;-0.61;23731079;CHEMBL237224;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-6.55;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000002818382931264455
MM475483;MM475483;CNCc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1;WBJAPJNKSSQXAT-UHFFFAOYSA-N;481.56;3.57;10116752;CHEMBL237226;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.77;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000001698243652461746
MM475484;MM475484;CCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1;VTHIZWRLBYQAKK-UHFFFAOYSA-N;523.64;4.69;23636369;CHEMBL237228;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.64;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000022908676527677747
MM475485;MM475485;CC(C)CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C(=O)CNC1=O;HFSFLGRKJKFEHR-CWBXHPNXSA-N;673.77;-2.12;23729562;CHEMBL237272;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475486;MM475486;CNC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O;GDFUCYRWLGGIGG-TZYAJKAJSA-N;595.7;-1.39;23730841;CHEMBL237413;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-6.06;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000008709635899560814
MM475487;MM475487;CNC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)CC(=O)NCC(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O;DMVGHORYUZJPPS-ZEQRLZLVSA-N;595.7;-1.48;23730955;CHEMBL237414;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-6.34;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.00000045708818961487516
MM475488;MM475488;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)CC3)cc1;WYYUKFPDEPUPIJ-UHFFFAOYSA-N;551.65;3.81;12989060;CHEMBL237419;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.31;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000004897788193684467
MM475489;MM475489;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(CCO)CCO)cc2)CC3)cc1;OOPKOOPFWNIDJI-UHFFFAOYSA-N;555.64;2.64;20872059;CHEMBL237420;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-6.05;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000008912509381337459
MM475491;MM475491;CCCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC1OC(C(N)=O)C(O)C(O)C1O;PZEIZTBQRJKZDT-OECGIBGPSA-N;695.78;-4.11;16755714;CHEMBL237712;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898108/target=_blank>CHEMBL898108</a>;;-4.79;Wessling ST, Ross BP, Koda Y, Blanchfield JT, Toth I.: Caco-2 cell permeability and stability of two d-glucopyranuronamide conjugates of thyrotropin-releasing hormone. Bioorg Med Chem, Volume 15 (14), 2007;CACO-2;0.0000162181009735893
MM475492;MM475492;CC(C)CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CNC1=O;YMUBVNOOHWSKFS-MYGLTJDJSA-N;659.75;-2.46;23731243;CHEMBL237901;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475493;MM475493;NC(=O)C1OC(NC(=O)C2CCCN2C(=O)C(Cc2cnc[nH]2)NC(=O)C2CCC(=O)N2)C(O)C(O)C1O;MRRQNAPDEGSTKX-BPXHRZAVSA-N;537.53;-4.88;44434379;CHEMBL237947;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898108/target=_blank>CHEMBL898108</a>;;-5.29;Wessling ST, Ross BP, Koda Y, Blanchfield JT, Toth I.: Caco-2 cell permeability and stability of two d-glucopyranuronamide conjugates of thyrotropin-releasing hormone. Bioorg Med Chem, Volume 15 (14), 2007;CACO-2;0.000005128613839913648
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.44;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000000363078054770101
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945419/target=_blank>CHEMBL945419</a>;;-6.4;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.0000003981071705534969
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.52;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000003019951720402019
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-7;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.0000001
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932308/target=_blank>CHEMBL932308</a>;;-5.07;Hess S, Linde Y, Ovadia O, Safrai E, Shalev DE, Swed A, Halbfinger E, Lapidot T, Winkler I, Gabinet Y, Faier A, Yarden D, Xiang Z, Portillo FP, Haskell-Luevano C, Gilon C, Hoffman A.: Backbone cyclic peptidomimetic melanocortin-4 receptor agonist as a novel orally administrated drug lead for treating obesity. J Med Chem, Volume 51 (4), 2008;CACO-2;0.00000851138038202376
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-7;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.0000001
MM475504;MM475504;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(NC(=O)CCN)C(C)C)c1;;499.1;4.34;23635237;CHEMBL240364;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.52;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000030199517204020193
MM475504;MM475504;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(NC(=O)CCN)C(C)C)c1;;499.1;4.34;23635237;CHEMBL240364;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-6.52;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000003019951720402019
MM475506;MM475506;CNCCNC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2F)CC1)C(C)C;;503.11;4.82;23635106;CHEMBL240568;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.52;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000030199517204020193
MM475506;MM475506;CNCCNC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2F)CC1)C(C)C;;503.11;4.82;23635106;CHEMBL240568;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-6.52;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000003019951720402019
MM475507;MM475507;CNCC(=O)NC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2F)CC1)C(C)C;;517.09;4.35;23635107;CHEMBL240571;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.1;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.000007943282347242822
MM475507;MM475507;CNCC(=O)NC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2F)CC1)C(C)C;;517.09;4.35;23635107;CHEMBL240571;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-6.1;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000007943282347242822
MM475508;MM475508;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3C)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;541.18;5.25;23635109;CHEMBL240572;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-4.8;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.00001584893192461114
MM475508;MM475508;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3C)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;541.18;5.25;23635109;CHEMBL240572;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-5.72;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000019054607179632483
MM475511;MM475511;CNCCC(=O)NC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1)C(C)C;;513.13;4.6;23635236;CHEMBL240780;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-4.92;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.000012022644346174132
MM475511;MM475511;CNCCC(=O)NC(c1cc(C)ccc1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1)C(C)C;;513.13;4.6;23635236;CHEMBL240780;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-5.92;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000012022644346174132
MM475522;MM475522;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1;;562.74;3.51;10281234;CHEMBL242631;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897702/target=_blank>CHEMBL897702</a>;;-5.05;Sisto A, Altamura M, Cardinali F, D'Andrea P, Rossi C, Fattori D.: alpha,alpha-Cyclic aminoacids as useful scaffolds for the preparation of hNK(2) receptor antagonists. Bioorg Med Chem Lett, Volume 17 (17), 2007;CACO-2;0.00000891250938133746
MM475523;MM475523;CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21;DLEVUSWAQFQDQE-UHFFFAOYSA-N;405.5;3.48;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.84;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00001445439770745928
MM475524;MM475524;O=c1n(Cc2nc3ccccc3n2CCC2(O)CC2)c2cnccc2n1C1CC1;KACANZKCEBVPSW-UHFFFAOYSA-N;389.46;2.85;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.86;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000013803842646028839
MM475525;MM475525;CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21;KXNQOQBSLQCPNF-UHFFFAOYSA-N;467.47;2.59;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-5.44;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000036307805477010103
MM475526;MM475526;CCS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21;PVHYQHOKILNVBA-UHFFFAOYSA-N;481.5;2.98;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-5.04;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000009120108393559096
MM475530;MM475530;O=c1n(Cc2nc3ccccc3n2CCCO)c2cnccc2n1C1CC1;ANQAHRBJLMNFAK-UHFFFAOYSA-N;363.42;2.31;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.94;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000011481536214968817
MM475531;MM475531;O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CCC1;LYXGPAISSWDLNQ-UHFFFAOYSA-N;391.48;3.09;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.79;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000162181009735893
MM475532;MM475532;O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CCCC1;ZUVAIGTVAGNNNK-UHFFFAOYSA-N;405.5;3.48;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.8;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00001584893192461114
MM475542;MM475542;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2)c1C;LJGUZUROJOJEMI-UHFFFAOYSA-N;395.44;4.41;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-4.67;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000021379620895022323
MM475553;MM475553;O=C1CC(c2ccc(CC(Nc3nc4cc(F)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;RXIGWQFBIHOUIE-AIBWNMTMSA-N;521.6;4.6;23646687;CHEMBL246036;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-5.89;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.000001288249551693135
MM475554;MM475554;O=C1CC(c2ccc(CC(Nc3nc4c(F)cccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;YVHGLSYFEGTDEN-ZQRQZVKFSA-N;521.6;4.6;23646688;CHEMBL246038;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-5.77;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.000001698243652461746
MM475555;MM475555;O=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1ccc(O)cc1;DOGXFLMCFMBBGH-UHFFFAOYSA-N;385.34;4.4;17748232;CHEMBL246052;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887163/target=_blank>CHEMBL887163</a>;;-5.71;Uddin MK, Reignier SG, Coulter T, Montalbetti C, GrĂĄnĂ¤s C, Butcher S, Krog-Jensen C, Felding J.: Syntheses and antiproliferative evaluation of oxyphenisatin derivatives. Bioorg Med Chem Lett, Volume 17 (10), 2007;CACO-2;0.0000019498445997580454
MM475558;MM475558;O=C1CC(c2ccc(CC(Nc3nc4ccc(Cl)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;CXAHPKZMCKBDTC-AIBWNMTMSA-N;538.05;5.11;23646689;CHEMBL246247;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.1;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000007943282347242822
MM475559;MM475559;Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CNCCO6)c45)ccc32)c1;UEJUKJJOSDYORR-QHCPKHFHSA-N;487.54;3.52;10217590;CHEMBL246284;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903513/target=_blank>CHEMBL903513</a>;;-5.19;Mastalerz H, Chang M, Chen P, Dextraze P, Fink BE, Gavai A, Goyal B, Han WC, Johnson W, Langley D, Lee FY, Marathe P, Mathur A, Oppenheimer S, Ruediger E, Tarrant J, Tokarski JS, Vite GD, Vyas DM, Wong H, Wong TW, Zhang H, Zhang G.: New C-5 substituted pyrrolotriazine dual inhibitors of EGFR and HER2 protein tyrosine kinases. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.000006456542290346549
MM475560;MM475560;O=C1CC(c2ccc(CC(Nc3nc4cc(Cl)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;VZQJVBJXVZHFSN-AIBWNMTMSA-N;538.05;5.11;23646690;CHEMBL246452;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.1;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000007943282347242822
MM475562;MM475562;COc1ccc2nc(NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1;AGLPLQLLRCCZOB-BBQAJUCSSA-N;533.64;4.47;23646692;CHEMBL246659;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.3;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000005011872336272725
MM475563;MM475563;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12;PSPGVVDGXOYNRQ-UHFFFAOYSA-N;553.59;4.61;23648147;CHEMBL246738;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-5.89;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.000001288249551693135
MM475565;MM475565;O=C1CC(c2ccc(CC(Nc3nc4ccc(Br)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;VBHAFECWGPNXGH-AIBWNMTMSA-N;582.51;5.22;23646696;CHEMBL246869;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.7;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.00000019952623149688787
MM475566;MM475566;CCN(C)Cc1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1;AKDHCBCCGAELNG-UHFFFAOYSA-N;541.58;4.47;23648150;CHEMBL246945;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-5.57;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.0000026915348039269138
MM475570;MM475570;O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1;FHGPNSZZDVEKMB-AIBWNMTMSA-N;571.61;5.48;23646699;CHEMBL247074;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.4;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000003981071705534969
MM475571;MM475571;O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1;WPUFGGKRENZYJA-AIBWNMTMSA-N;521.6;4.6;16659198;CHEMBL247075;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.1;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000007943282347242822
MM475573;MM475573;Cc1cc(CC(Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O;LJCMOUXWPZKLJE-BBQAJUCSSA-N;517.64;4.77;23646705;CHEMBL247278;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.3;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000005011872336272725
MM475575;MM475575;O=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1ccc(O)cc1;SIWQFOKGDOBJQD-UHFFFAOYSA-N;353.32;3.66;44438778;CHEMBL247496;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL887163/target=_blank>CHEMBL887163</a>;;-5.37;Uddin MK, Reignier SG, Coulter T, Montalbetti C, GrĂĄnĂ¤s C, Butcher S, Krog-Jensen C, Felding J.: Syntheses and antiproliferative evaluation of oxyphenisatin derivatives. Bioorg Med Chem Lett, Volume 17 (10), 2007;CACO-2;0.000004265795188015926
MM475577;MM475577;Cc1cc(CC(NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O;;524.62;3.02;11226572;CHEMBL248291;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.4;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000003981071705534969
MM475577;MM475577;Cc1cc(CC(NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O;;524.62;3.02;11226572;CHEMBL248291;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1071700/target=_blank>CHEMBL1071700</a>;;-6.4;Combs AP.: Recent advances in the discovery of competitive protein tyrosine phosphatase 1B inhibitors for the treatment of diabetes, obesity, and cancer. J Med Chem, Volume 53 (6), 2010;CACO-2;0.0000003981071705534969
MM475586;MM475586;CC(=O)c1sc(NC(=O)NC2CN(C(C)=O)CCC2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C;ZFRLEPMXXGKKBN-WPFOTENUSA-N;529.68;4.11;11953409;CHEMBL249854;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926177/target=_blank>CHEMBL926177</a>;;-5.55;Pruitt JR, Batt DG, Wacker DA, Bostrom LL, Booker SK, McLaughlin E, Houghton GC, Varnes JG, Christ DD, Covington M, Das AM, Davies P, Graden D, Kariv I, Orlovsky Y, Stowell NC, Vaddi KG, Wadman EA, Welch PK, Yeleswaram S, Solomon KA, Newton RC, Decicco CP, Carter PH, Ko SS.: CC chemokine receptor-3 (CCR3) antagonists: improving the selectivity of DPC168 by reducing central ring lipophilicity. Bioorg Med Chem Lett, Volume 17 (11), 2007;CACO-2;0.000002818382931264455
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.06;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000008709635899560814
MM475587;MM475587;CN(C)Cc1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1;YFVYFDBYGVJKHF-UHFFFAOYSA-N;521.58;3.63;44444415;CHEMBL250349;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-6.52;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000003019951720402019
MM475588;MM475588;CCCN1CCOC(c2cccc(O)c2)C1;WYEGTIGJSHGEID-ZDUSSCGKSA-N;221.3;2.18;9794475;CHEMBL250403;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL942053/target=_blank>CHEMBL942053</a>;;-4.42;Blagg J, Allerton CM, Batchelor DV, Baxter AD, Burring DJ, Carr CL, Cook AS, Nichols CL, Phipps J, Sanderson VG, Verrier H, Wong S.: Design and synthesis of a functionally selective D3 agonist and its in vivo delivery via the intranasal route. Bioorg Med Chem Lett, Volume 17 (24), 2007;CACO-2;0.000038018939632056124
MM475589;MM475589;C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)CC21C;BYVDCSLCMPQTKD-LGTDJHALSA-N;588.73;7.53;44441950;CHEMBL250512;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903441/target=_blank>CHEMBL903441</a>;;-5.59;Jiang W, Fiordeliso JJ, Allan G, Linton O, Tannenbaum P, Xu J, Zhu P, Gunnet J, Demarest K, Lundeen S, Sui Z.: Discovery of novel phosphorus-containing steroids as selective glucocorticoid receptor antagonist. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.0000025703957827688647
MM475590;MM475590;NC(=O)c1cc(C(=O)N2CCc3cc(N4CCCCC4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1;ZUZGHTADXDQMQB-UHFFFAOYSA-N;485.5;2.41;10206365;CHEMBL250560;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-7;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000001
MM475591;MM475591;CC(=O)c1cccc(NC(=O)NC2CCCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1;;465.61;5.66;11227406;CHEMBL250689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL926177/target=_blank>CHEMBL926177</a>;;-4.96;Pruitt JR, Batt DG, Wacker DA, Bostrom LL, Booker SK, McLaughlin E, Houghton GC, Varnes JG, Christ DD, Covington M, Das AM, Davies P, Graden D, Kariv I, Orlovsky Y, Stowell NC, Vaddi KG, Wadman EA, Welch PK, Yeleswaram S, Solomon KA, Newton RC, Decicco CP, Carter PH, Ko SS.: CC chemokine receptor-3 (CCR3) antagonists: improving the selectivity of DPC168 by reducing central ring lipophilicity. Bioorg Med Chem Lett, Volume 17 (11), 2007;CACO-2;0.000010964781961431852
MM475591;MM475591;CC(=O)c1cccc(NC(=O)NC2CCCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1;;465.61;5.66;11227406;CHEMBL250689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851906/target=_blank>CHEMBL851906</a>;;-4.96;De Lucca GV, Kim UT, Vargo BJ, Duncia JV, Santella JB, Gardner DS, Zheng C, Liauw A, Wang Z, Emmett G, Wacker DA, Welch PK, Covington M, Stowell NC, Wadman EA, Das AM, Davies P, Yeleswaram S, Graden DM, Solomon KA, Newton RC, Trainor GL, Decicco CP, Ko SS.: Discovery of CC chemokine receptor-3 (CCR3) antagonists with picomolar potency. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000010964781961431852
MM475592;MM475592;C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(P(=O)(OCC)OCC)cc3)CC21C;BBQPRPRCQIFLIO-PABOLRIOSA-N;524.64;6.78;44441951;CHEMBL250750;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903441/target=_blank>CHEMBL903441</a>;;-4.84;Jiang W, Fiordeliso JJ, Allan G, Linton O, Tannenbaum P, Xu J, Zhu P, Gunnet J, Demarest K, Lundeen S, Sui Z.: Discovery of novel phosphorus-containing steroids as selective glucocorticoid receptor antagonist. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.00001445439770745928
MM475595;MM475595;Cc1cc(COc2ccc(C(=O)NC3CC4(CCCO4)CC3C(=O)NO)cc2)c2ccccc2n1;AZIJSGUGQIBFMD-LLGBQNBKSA-N;475.55;3.69;10140363;CHEMBL251994;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945137/target=_blank>CHEMBL945137</a>;;-5.82;Ott GR, Asakawa N, Liu RQ, Covington MB, Qian M, Vaddi K, Newton RC, Trzaskos JM, Christ DD, Galya L, Scholz T, Marshall W, Duan JJ.: Alpha,Beta-cyclic-beta-benzamido hydroxamic acids: Novel oxaspiro[4.4]nonane templates for the discovery of potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.0000015135612484362072
MM475597;MM475597;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4CN4CCCC4)cc3)cc12;AALHKJFWUSBUMO-UHFFFAOYSA-N;545.57;6.3;44446648;CHEMBL252453;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-6.05;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000008912509381337459
MM475598;MM475598;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-n4ccccc4=O)cc3F)cc12;BEEPJZYIKKHTQJ-UHFFFAOYSA-N;497.41;4.33;11518907;CHEMBL252454;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-5.12;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000007585775750291836
MM475604;MM475604;Cc1cc(COc2ccc(C(=O)NC3CN(C(C)(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1;VMOZPKFTEJFSFL-UKILVPOCSA-N;490.6;3.85;10390866;CHEMBL252891;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-6.22;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000006025595860743581
MM475605;MM475605;Cc1cc(COc2ccc(C(=O)NC3CN(CCN(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1;GPMYKOGAWSCJCE-AZGAKELHSA-N;505.62;2.61;44446359;CHEMBL252892;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-7;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000001
MM475606;MM475606;Cc1cc(COc2ccc(C(=O)NC3CCOCC3C(=O)NO)cc2)c2ccccc2n1;RHKVTWOHZUDRRL-RBBKRZOGSA-N;435.48;2.76;10252411;CHEMBL252893;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-5.64;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000022908676527677747
MM475609;MM475609;Cc1cc(COc2ccc(C(=O)NC3COCCC3C(=O)NO)cc2)c2ccccc2n1;JGFDLAQFMZZGPG-RBBKRZOGSA-N;435.48;2.76;44446361;CHEMBL253088;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-6.4;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000003981071705534969
MM475612;MM475612;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12;GBJUQIHMJNTHNS-UHFFFAOYSA-N;559.5;4.49;44446629;CHEMBL253297;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-4.51;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.00003090295432513592
MM475615;MM475615;Cc1cc(COc2ccc(C(=O)NC3CCCCC3C(=O)NO)cc2)c2ccccc2n1;HYTRMQSKFNHZJQ-JTHBVZDNSA-N;433.51;3.92;44446352;CHEMBL254108;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-5.47;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000033884415613920275
MM475616;MM475616;Cc1cc(COc2ccc(C(=O)NC3CCC3C(=O)NO)cc2)c2ccccc2n1;GCUJRHBDOOTROU-UHFFFAOYSA-N;405.45;3.14;44446355;CHEMBL254307;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-6.4;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.0000003981071705534969
MM475624;MM475624;COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O;HHUYKZMAEVYBRK-UHFFFAOYSA-N;615.8;3.3;24857813;CHEMBL254992;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927883/target=_blank>CHEMBL927883</a>;;-4.89;Cogan DA, Aungst R, Breinlinger EC, Fadra T, Goldberg DR, Hao MH, Kroe R, Moss N, Pargellis C, Qian KC, Swinamer AD.: Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000012882495516931348
MM475629;MM475629;C=CCN(C(=O)[C@@]1(c2ccsc2)C[C@H]1CN)C1CC1;PUKHAHUSCTVYAW-SWLSCSKDSA-N;276.41;2.14;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.28;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000005248074602497723
MM475630;MM475630;C#CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;OMTGXKFSSPIPRK-DZGCQCFKSA-N;274.39;1.61;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.02;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000009549925860214369
MM475631;MM475631;C=CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;POGCTVQQHWBYLG-DZGCQCFKSA-N;276.41;2.17;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.02;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000009549925860214369
MM475636;MM475636;O=C(O)CC1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21;PUNZTUWXCLUSNO-UHFFFAOYSA-N;491.55;3.82;44455076;CHEMBL256673;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL949298/target=_blank>CHEMBL949298</a>;;-5.49;Seitz W, Geneste H, Backfisch G, Delzer J, Graef C, Hornberger W, Kling A, Subkowski T, Zimmermann N.: Design and synthesis of novel potent and selective integrin alphanubeta3 antagonists--novel synthetic routes to isoquinolinone, benzoxazinone, and quinazolinone acetates. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.000003235936569296281
MM475641;MM475641;NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccsc1;RGPDAGIHVSVOQP-BDBMTWCYSA-N;298.41;2.38;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.33;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000004677351412871981
MM475643;MM475643;C#CCN(CC#C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;XCUFOYFDVQBJRW-DZGCQCFKSA-N;272.37;1.06;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-4.79;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000162181009735893
MM475644;MM475644;C=C(F)CN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;WDJLGAAWPRVZRR-DZGCQCFKSA-N;312.41;1.92;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.47;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000033884415613920275
MM475645;MM475645;C#CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;QRBKUYBUQLQJEH-DZGCQCFKSA-N;292.4;1.07;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.49;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000003235936569296281
MM475649;MM475649;C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;NYOJDMQJBPXCHG-GXTWGEPZSA-N;264.39;2;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.19;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000006456542290346549
MM475656;MM475656;CCC(C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1;OYOUIHFZUAKCEF-LLVKDONJSA-N;346.46;3.27;11427975;CHEMBL258202;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL929968/target=_blank>CHEMBL929968</a>;;-5.08;Hynes J, Wu H, Pitt S, Shen DR, Zhang R, Schieven GL, Gillooly KM, Shuster DJ, Taylor TL, Yang X, McIntyre KW, McKinnon M, Zhang H, Marathe PH, Doweyko AM, Kish K, Kiefer SE, Sack JS, Newitt JA, Barrish JC, Dodd J, Leftheris K.: The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alpha MAP kinase inhibitor. Bioorg Med Chem Lett, Volume 18 (6), 2008;CACO-2;0.00000831763771102671
MM475658;MM475658;COC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1;GZPHCYJSTRJCEN-UHFFFAOYSA-N;587.08;3.46;10371129;CHEMBL258274;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933441/target=_blank>CHEMBL933441</a>;;-5.46;Smallheer JM, Wang S, Laws ML, Nakajima S, Hu Z, Han W, Jacobson I, Luettgen JM, Rossi KA, Rendina AR, Knabb RM, Wexler RR, Lam PY, Quan ML.: Sulfonamidolactam inhibitors of coagulation factor Xa. Bioorg Med Chem Lett, Volume 18 (7), 2008;CACO-2;0.000003467368504525317
MM475666;MM475666;COc1cccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1;IJRKCYVJCJRDTH-OAQYLSRUSA-N;428.83;1.98;24776304;CHEMBL259520;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-6.1;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000007943282347242822
MM475668;MM475668;Cc1noc(-c2ccccc2)c1CN1CC2(CC1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12;UJYVUWBBXAPUDC-UHFFFAOYSA-N;465.89;3.4;24776298;CHEMBL259940;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-5.68;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000020892961308540407
Sulpiride;MM00568;CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC;BGRJTUBHPOOWDU-UHFFFAOYSA-N;341.43;0.56;5355;CHEMBL26;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-6.64;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00000022908676527677748
Sulpiride;MM00568;CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC;BGRJTUBHPOOWDU-UHFFFAOYSA-N;341.43;0.56;5355;CHEMBL26;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-6.41;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000003890451449942805
MM475675;MM475675;O=C(O)CN1C(=O)C2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21;IXKFWNVFUXXEFY-HXUWFJFHSA-N;451.24;2.76;24776306;CHEMBL260672;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-4.58;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.000026302679918953814
MM475676;MM475676;O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21;SKLDVYDFQCXARY-HXUWFJFHSA-N;416.79;2.11;24776302;CHEMBL260674;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-5.62;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000023988329190194897
MM475677;MM475677;CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN;PRTQZTFEHWCKDF-BLLLJJGKSA-N;290.36;1.5;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930503/target=_blank>CHEMBL930503</a>;;-5.33;Tamiya J, Dyck B, Zhang M, Phan K, Fleck BA, Aparicio A, Jovic F, Tran JA, Vickers T, Grey J, Foster AC, Chen C.: Identification of 1S,2R-milnacipran analogs as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000004677351412871981
MM475681;MM475681;Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3F)CC4)cc12;BABFXZTUINNAIF-HXUWFJFHSA-N;606.58;5.19;23646163;CHEMBL263767;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-4.89;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000012882495516931348
MM475682;MM475682;CC(C(=O)O)c1ccc(-c2ccc(C3CCCCC3)cc2)c(F)c1;KKDPGNCSRACGCK-UHFFFAOYSA-N;326.41;5.73;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL880472/target=_blank>CHEMBL880472</a>;;-5.3;Peretto I, Radaelli S, Parini C, Zandi M, Raveglia LF, Dondio G, Fontanella L, Misiano P, Bigogno C, Rizzi A, Riccardi B, Biscaioli M, Marchetti S, Puccini P, Catinella S, Rondelli I, Cenacchi V, Bolzoni PT, Caruso P, Villetti G, Facchinetti F, Del Giudice E, Moretto N, Imbimbo BP.: Synthesis and biological activity of flurbiprofen analogues as selective inhibitors of beta-amyloid(1)(-)(42) secretion. J Med Chem, Volume 48 (18), 2005;CACO-2;0.000005011872336272725
Alprenolol;MM00440;C=CCc1ccccc1OCC(O)CNC(C)C;PAZJSJFMUHDSTF-CQSZACIVSA-N;249.35;2.15;2119;CHEMBL266195;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.62;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000239883291901949
MM475687;MM475687;CN(C(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1;IECQKBVHIONTKP-VWLOTQADSA-N;465.62;3.59;11754250;CHEMBL266196;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619357/target=_blank>CHEMBL619357</a>;;-4.96;Lee K, Jung WH, Park CW, Hong CY, Kim IC, Kim S, Oh YS, Kwon OH, Lee SH, Park HD, Kim SW, Lee YH, Yoo YJ.: Benzylamine-based selective and orally bioavailable inhibitors of thrombin. Bioorg Med Chem Lett, Volume 8 (18), 1998;CACO-2;0.000010964781961431852
MM475690;MM475690;O=C1C(NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1;XEOZTCMTXQCNRS-UHFFFAOYSA-N;515.02;3.57;10324201;CHEMBL269955;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933441/target=_blank>CHEMBL933441</a>;;-5.7;Smallheer JM, Wang S, Laws ML, Nakajima S, Hu Z, Han W, Jacobson I, Luettgen JM, Rossi KA, Rendina AR, Knabb RM, Wexler RR, Lam PY, Quan ML.: Sulfonamidolactam inhibitors of coagulation factor Xa. Bioorg Med Chem Lett, Volume 18 (7), 2008;CACO-2;0.0000019952623149688787
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945419/target=_blank>CHEMBL945419</a>;;-5;Kim SH, Tran MT, Ruebsam F, Xiang AX, Ayida B, McGuire H, Ellis D, Blazel J, Tran CV, Murphy DE, Webber SE, Zhou Y, Shah AM, Tsan M, Showalter RE, Patel R, Gobbi A, LeBrun LA, Bartkowski DM, Nolan TG, Norris DA, Sergeeva MV, Kirkovsky L, Zhao Q, Han Q, Kissinger CR.: Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-5;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.00001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638187/target=_blank>CHEMBL638187</a>;;-4.5;Wohnsland F, Faller B.: High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes. J Med Chem, Volume 44 (6), 2001;CACO-2;0.000031622776601683795
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.38;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.00004168693834703355
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840608/target=_blank>CHEMBL840608</a>;;-4.9;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;CACO-2;0.000012589254117941661
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932308/target=_blank>CHEMBL932308</a>;;-4.6;Hess S, Linde Y, Ovadia O, Safrai E, Shalev DE, Swed A, Halbfinger E, Lapidot T, Winkler I, Gabinet Y, Faier A, Yarden D, Xiang Z, Portillo FP, Haskell-Luevano C, Gilon C, Hoffman A.: Backbone cyclic peptidomimetic melanocortin-4 receptor agonist as a novel orally administrated drug lead for treating obesity. J Med Chem, Volume 51 (4), 2008;CACO-2;0.000025118864315095822
MM475691;MM475691;CNC(=O)CN(C1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1cc2ccc(Cl)nc2s1;SGTJKWMCAVDHCK-UHFFFAOYSA-N;604.09;3.17;10258080;CHEMBL270034;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933441/target=_blank>CHEMBL933441</a>;;-7;Smallheer JM, Wang S, Laws ML, Nakajima S, Hu Z, Han W, Jacobson I, Luettgen JM, Rossi KA, Rendina AR, Knabb RM, Wexler RR, Lam PY, Quan ML.: Sulfonamidolactam inhibitors of coagulation factor Xa. Bioorg Med Chem Lett, Volume 18 (7), 2008;CACO-2;0.0000001
MM475692;MM475692;COC(=O)NC(C(=O)NN(CCCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C;MXBJTNCGIKKFSM-IBHRRMRLSA-N;707.87;4.88;24801584;CHEMBL270135;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048544/target=_blank>CHEMBL1048544</a>;;-5.52;Mahalingam AK, Axelsson L, Ekegren JK, Wannberg J, KihlstrĂ¶m J, Unge T, Wallberg H, Samuelsson B, Larhed M, Hallberg A.: HIV-1 protease inhibitors with a transition-state mimic comprising a tertiary alcohol: improved antiviral activity in cells. J Med Chem, Volume 53 (2), 2010;CACO-2;0.0000030199517204020193
MM475697;MM475697;O=C1C(NS(=O)(=O)c2cc3ccc(Cl)nc3s2)CCCN1c1ccc(-n2ccccc2=O)cc1F;RNDGHCNVRQCTJM-UHFFFAOYSA-N;533.01;3.71;10098572;CHEMBL270862;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933441/target=_blank>CHEMBL933441</a>;;-5.08;Smallheer JM, Wang S, Laws ML, Nakajima S, Hu Z, Han W, Jacobson I, Luettgen JM, Rossi KA, Rendina AR, Knabb RM, Wexler RR, Lam PY, Quan ML.: Sulfonamidolactam inhibitors of coagulation factor Xa. Bioorg Med Chem Lett, Volume 18 (7), 2008;CACO-2;0.00000831763771102671
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.55;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.00002818382931264455
MM475704;MM475704;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN)cc2)CC3)cc1;GNENBXDFTFJVCO-UHFFFAOYSA-N;467.53;3.31;10139899;CHEMBL279187;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.92;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000012022644346174132
MM475705;MM475705;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(F)(F)F)c1C;TWNPZFARHUKPBV-UHFFFAOYSA-N;548.54;5.33;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.52;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.0000030199517204020193
MM475706;MM475706;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC(C)(C)C)c1C;QDKJEEQYGZGXKJ-UHFFFAOYSA-N;536.65;5.81;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.12;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000007585775750291836
MM475707;MM475707;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2ccccc2)c1C;KMOYVJSVLLXFQU-UHFFFAOYSA-N;542.62;5.69;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.55;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000002818382931264455
MM475708;MM475708;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCN(C)C2=O)c1C;CTSLPVTWRWISJE-UHFFFAOYSA-N;507.57;4.28;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.7;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.0000019952623149688787
MM475709;MM475709;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCCC(C)(C)C2=O)c1C;FPJPMEXULUCUCB-UHFFFAOYSA-N;534.64;5.56;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.07;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.00000851138038202376
MM475710;MM475710;CC(=O)N(C)Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C;WOBBXUGAQYJTDY-UHFFFAOYSA-N;480.55;4.39;10972867;CHEMBL284656;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638026/target=_blank>CHEMBL638026</a>;;-5.89;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000001288249551693135
MM475711;MM475711;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2COC(C)C)c1C;XJUXAAFCMXUBET-UHFFFAOYSA-N;467.55;5.34;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-4.87;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000013489628825916533
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;MM00331;Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C;RMMXTBMQSGEXHJ-UHFFFAOYSA-N;231.3;1.55;6009;CHEMBL288470;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.44;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000363078054770101
MM475714;MM475714;NC(N)=NCc1ccccc1;ABSNGNUGFQIDDO-UHFFFAOYSA-N;149.2;0.67;16644;CHEMBL288640;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656467/target=_blank>CHEMBL656467</a>;;-5.65;10.1016/S0960-894X(01)80549-7;CACO-2;0.0000022387211385683376
MM475717;MM475717;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNCC(F)(F)F)c1C;ZHRNJYRTUCXIIO-UHFFFAOYSA-N;506.51;5.07;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.07;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.00000851138038202376
MM475718;MM475718;CC(=O)NCc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C;XAHBFCGXCQNZHI-UHFFFAOYSA-N;466.52;4.05;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.89;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000001288249551693135
MM475719;MM475719;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cc2ncco2)c1C;QSDFLNIZMIGXOO-UHFFFAOYSA-N;476.51;4.99;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-4.83;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000014791083881682072
MM475720;MM475720;OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O;;342.3;-5.4;11333;CHEMBL296306;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-6.52;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000003019951720402019
MM475720;MM475720;OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O;;342.3;-5.4;11333;CHEMBL296306;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-6.57;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000002691534803926914
MM475721;MM475721;CCCCCCC(C(C)O)n1cnc2c(N)ncnc21;;277.37;2.3;149790;CHEMBL296435;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860259/target=_blank>CHEMBL860259</a>;;-4.47;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;CACO-2;0.000033884415613920276
MM475721;MM475721;CCCCCCC(C(C)O)n1cnc2c(N)ncnc21;;277.37;2.3;149790;CHEMBL296435;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860260/target=_blank>CHEMBL860260</a>;;-4.74;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;CACO-2;0.000018197008586099827
MM475722;MM475722;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)CC2CCCCC2)c1C;XFVRGRHYQOBYLX-UHFFFAOYSA-N;562.69;6.34;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.23;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000005888436553555884
MM475723;MM475723;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)c2ccccc2)c1C;HKMVKDPUVNFFAO-UHFFFAOYSA-N;514.61;6.05;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-4.96;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000010964781961431852
MM475724;MM475724;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C;XPBBDUYWSIZCNR-UHFFFAOYSA-N;520.61;5.17;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.39;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000004073802778041131
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-5.91;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000012302687708123811
Cimetidine;MM00463;CN=C(NC#N)NCCSCc1nc[nH]c1C;AQIXAKUUQRKLND-UHFFFAOYSA-N;252.35;0.6;2756;CHEMBL30;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-5.92;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000012022644346174132
MM475725;MM475725;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccnc2)c1C;KAIWKTKPOCNWMM-UHFFFAOYSA-N;475.53;4.66;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.12;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000007585775750291836
MM475726;MM475726;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)c2cc(Cl)cc(Cl)c2)c1C;LNPRLVTXUXFAEN-UHFFFAOYSA-N;611.51;6.99;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-5.37;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000004265795188015926
MM475727;MM475727;COc1ccc2ccc(S(=O)(=O)NC(CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1;GDANXLYNLCWKHK-VWLOTQADSA-N;510.66;4.04;44308650;CHEMBL302112;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-5.52;10.1016/S0960-894X(00)80064-5;CACO-2;0.0000030199517204020193
MM475728;MM475728;CC1CCN(C(=O)C(CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1;LUYRHAKKGKFCME-QHCPKHFHSA-N;481.62;3.43;18657594;CHEMBL304592;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-4.85;10.1016/S0960-894X(00)80064-5;CACO-2;0.000014125375446227555
MM475732;MM475732;CC1CCN(C(=O)C(Cc2cc3c(N)nccc3s2)NS(=O)(=O)c2ccc3ccccc3c2)CC1;SEFSJIDRHBCMDE-UHFFFAOYSA-N;508.67;4.18;44328503;CHEMBL315892;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-4.93;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000011748975549395302
MM475734;MM475734;COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4o3)C(=O)N3CCC(C)CC3)cc2c1;IVTCEZMAQSROIP-UHFFFAOYSA-N;522.63;3.72;44328622;CHEMBL316703;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-6.05;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.0000008912509381337459
MM475735;MM475735;COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C(C)=O)CC3)cc2c1;GNDOAXCVKPOVTI-UHFFFAOYSA-N;566.71;3.76;44328328;CHEMBL317076;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.64;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.0000022908676527677747
MM475736;MM475736;COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Cl;VPVZSERFJANUOF-UHFFFAOYSA-N;548.9;6.32;9937410;CHEMBL318890;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657446/target=_blank>CHEMBL657446</a>;;-7.29;NazarĂ© M, Matter H, Klingler O, Al-Obeidi F, Schreuder H, Zoller G, Czech J, Lorenz M, Dudda A, Peyman A, Nestler HP, Urmann M, Bauer A, Laux V, Wehner V, Will DW.: Novel factor Xa inhibitors based on a benzoic acid scaffold and incorporating a neutral P1 ligand. Bioorg Med Chem Lett, Volume 14 (11), 2004;CACO-2;0.00000005128613839913648
MM475737;MM475737;COc1cc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2cc1OC;HTQPFCPNXGXUIQ-UHFFFAOYSA-N;568.72;4.2;44328525;CHEMBL328184;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.01;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000009772372209558111
MM475739;MM475739;COc1cc(C)c(S(=O)(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C;;681.86;3.87;9831694;CHEMBL329908;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655613/target=_blank>CHEMBL655613</a>;;-5.3;Rewinkel JB, Lucas H, van Galen PJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: 1-Aminoisoquinoline as benzamidine isoster in the design and synthesis of orally active thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (5), 1999;CACO-2;0.000005011872336272725
MM475739;MM475739;COc1cc(C)c(S(=O)(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C;;681.86;3.87;9831694;CHEMBL329908;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.3;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000005011872336272725
MM475741;MM475741;CCCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1;AHZURDXLPGFUJZ-UHFFFAOYSA-N;488.52;6.4;44358317;CHEMBL336251;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.28;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.000005248074602497723
MM475742;MM475742;O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12;GCCPYLCLTHXPRB-UHFFFAOYSA-N;361.4;2.34;506196;CHEMBL336293;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL956793/target=_blank>CHEMBL956793</a>;;-4.64;Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF.: Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorg Med Chem Lett, Volume 19 (7), 2009;CACO-2;0.00002290867652767775
MM475744;MM475744;CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3cc(N(C)C)ccc23)C1=O;NFDSCEIXHOWVBA-UHFFFAOYSA-N;379.45;3.07;15435246;CHEMBL336770;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-5.85;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.0000014125375446227554
MM475745;MM475745;CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3cc(N(C)C)ccc23)C1=O;JAQNJKSJWBJPRF-UHFFFAOYSA-N;365.32;2.36;44353402;CHEMBL337640;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-5.77;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.000001698243652461746
MM475747;MM475747;COc1ccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1;WAPBQFRODQBNJI-UHFFFAOYSA-N;366.4;3.01;9907182;CHEMBL337665;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655617/target=_blank>CHEMBL655617</a>;;-5.79;Palanki MS, Erdman PE, Ren M, Suto M, Bennett BL, Manning A, Ransone L, Spooner C, Desai S, Ow A, Totsuka R, Tsao P, Toriumi W.: The design and synthesis of novel orally active inhibitors of AP-1 and NF-kappaB mediated transcriptional activation. SAR of in vitro and in vivo studies. Bioorg Med Chem Lett, Volume 13 (22), 2003;CACO-2;0.0000016218100973589298
MM475750;MM475750;Cc1cc(COc2ccc(NC(=O)C3NCCCC3C(=O)NO)cc2)c2ccccc2n1;JNLVNYQWIZOKGL-UNMCSNQZSA-N;434.5;2.93;44356644;CHEMBL341380;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-5.66;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000021877616239495517
MM475751;MM475751;Cc1cc(COc2ccc(NC(=O)C3CN(C(=O)c4ccco4)CCC3C(=O)NO)cc2)c2ccccc2n1;DENDBTOOZOCPQJ-ZEQRLZLVSA-N;528.57;3.94;44357209;CHEMBL341817;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.00000019952623149688787
MM475752;MM475752;O=C(O)CC1c2ccccc2C(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21;CBJXBILJNVPTJT-UHFFFAOYSA-N;545.6;5.19;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656464/target=_blank>CHEMBL656464</a>;;-5.8;Kling A, Backfisch G, Delzer J, Geneste H, Graef C, Holzenkamp U, Hornberger W, Lange UE, Lauterbach A, Mack H, Seitz W, Subkowski T.: Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective alpha(V)beta(3) antagonists. Bioorg Med Chem Lett, Volume 12 (3), 2002;CACO-2;0.000001584893192461114
MM475753;MM475753;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3C(=O)NO)cc2)c2ccccc2n1;TZGDIJWAFCVLEH-ZEQRLZLVSA-N;502.57;3.44;44356969;CHEMBL342870;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.00000019952623149688787
MM475754;MM475754;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3C(=O)NO)cc2)c2ccccc2n1;FGMZHMTZHZNKCA-ZEQRLZLVSA-N;528.57;3.94;44356953;CHEMBL343548;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000001
MM475755;MM475755;O=C(O)CC1c2ccccc2C(=O)N(CC(=O)NC[C@H]2CC[C@H](Nc3nc4ccccc4[nH]3)CC2)c2ccccc21;YJWMMXDEDCMARP-FPCUACJBSA-N;551.65;4.92;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657447/target=_blank>CHEMBL657447</a>;;-5.57;Kling A, Backfisch G, Delzer J, Geneste H, Graef C, Holzenkamp U, Hornberger W, Lange UE, Lauterbach A, Mack H, Seitz W, Subkowski T.: Synthesis and SAR of N-substituted dibenzazepinone derivatives as novel potent and selective alpha(V)beta(3) antagonists. Bioorg Med Chem Lett, Volume 12 (3), 2002;CACO-2;0.0000026915348039269138
MM475756;MM475756;FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCCCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1;VLROGTSVMJUONC-UHFFFAOYSA-N;556.56;5.14;10187704;CHEMBL344847;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656466/target=_blank>CHEMBL656466</a>;;-5.59;Genicot C, Christophe B, Collart P, Gillard M, Goossens L, HĂ©nichart JP, Lassoie MA, Moureau F, Neuwels M, Nicolas JM, Pasau P, QuĂ©rĂ© L, Ryckmans T, Stiernet F, Taverne T, Van Keulen BJ.: Discovery of orally bioavailable NK1 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (3), 2003;CACO-2;0.0000025703957827688647
MM475758;MM475758;N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1;CMCYVWKFRRVLKG-UHFFFAOYSA-N;530.49;2.53;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-7;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.0000001
MM475759;MM475759;c1ccc(Cn2cnc3ccccc32)cc1;MNEIJGDSFRHGMS-UHFFFAOYSA-N;208.26;3.08;563347;CHEMBL347547;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.15;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.00007079457843841373
MM475761;MM475761;O=C(O)Cc1ccc(Cn2cccn2)cc1;FGOUWZMAKYNJBA-UHFFFAOYSA-N;216.24;1.56;10262749;CHEMBL348747;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.54;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000002884031503126606
MM475763;MM475763;O=C(O)c1cccc(Cc2ncccn2)c1;CZXRPFHLIMKLEM-UHFFFAOYSA-N;214.22;1.77;44375668;CHEMBL349286;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.21;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000006165950018614822
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840610/target=_blank>CHEMBL840610</a>;;-6.41;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;CACO-2;0.0000003890451449942805
MM475764;MM475764;Cc1c(C)c(S(=O)(=O)NCC(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c2c1OC(C)(C)CC2;ASSJINMPZYFYOZ-UHFFFAOYSA-N;621.8;3.86;22665632;CHEMBL350114;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655613/target=_blank>CHEMBL655613</a>;;-5.43;Rewinkel JB, Lucas H, van Galen PJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: 1-Aminoisoquinoline as benzamidine isoster in the design and synthesis of orally active thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (5), 1999;CACO-2;0.0000037153522909717276
MM475766;MM475766;CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C;ZDXGFIXMPOUDFF-UHFFFAOYSA-N;315.46;3.22;1223;CHEMBL350384;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.1;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000007943282347242822
MM475768;MM475768;NCc1cccc(Cc2ncccn2)c1;YLFFHNIXEICBHR-UHFFFAOYSA-N;199.26;1.53;44375630;CHEMBL352209;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.6;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000025118864315095822
MM475769;MM475769;NC(=O)c1cccc(Cn2cnc3ccccc32)c1;UBHDDHSBVGWOJJ-UHFFFAOYSA-N;251.29;2.18;44375579;CHEMBL352888;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-4.6;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000025118864315095822
MM475770;MM475770;CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C)C(=O)NCc1ccccn1;RLQUQIUJPBZNMI-OQXVLSAPSA-N;572.84;5.14;44379938;CHEMBL352967;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633586/target=_blank>CHEMBL633586</a>;;-4.94;10.1016/S0960-894X(00)80673-3;CACO-2;0.000011481536214968817
MM475771;MM475771;CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O;QBBPIOZJQQZCKA-YRCZKMHPSA-N;607.76;3.28;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655616/target=_blank>CHEMBL655616</a>;;-4.99;NĂ¶teberg D, Hamelink E, HultĂ©n J, Wahlgren M, Vrang L, Samuelsson B, Hallberg A.: Design and synthesis of plasmepsin I and plasmepsin II inhibitors with activity in Plasmodium falciparum-infected cultured human erythrocytes. J Med Chem, Volume 46 (5), 2003;CACO-2;0.000010232929922807536
MM475772;MM475772;CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1;ZLJCFXPKCSWCGG-UHFFFAOYSA-N;545.52;4.64;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-6.7;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.00000019952623149688787
MM475773;MM475773;Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1;UJCQVXJYOKSWGB-UHFFFAOYSA-N;483.59;2.97;18002745;CHEMBL359625;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.00000019952623149688787
MM475774;MM475774;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12;XFHPQLVMJVEBAR-UHFFFAOYSA-N;502.43;4.24;10164065;CHEMBL359695;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-4.6;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.000025118864315095822
MM475775;MM475775;O=C(O)c1cnc(N(C(=O)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C2CCCCC2)s1;KVOPMRICDIBARO-UHFFFAOYSA-N;504.53;6.42;5273742;CHEMBL360033;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838441/target=_blank>CHEMBL838441</a>;;-4.83;Shipps GW, Deng Y, Wang T, Popovici-Muller J, Curran PJ, Rosner KE, Cooper AB, Girijavallabhan V, Butkiewicz N, Cable M.: Aminothiazole inhibitors of HCV RNA polymerase. Bioorg Med Chem Lett, Volume 15 (1), 2005;CACO-2;0.000014791083881682072
MM475776;MM475776;C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3;FIHJKUPKCHIPAT-AHIGJZGOSA-N;384.43;2.6;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.4;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000003981071705534969
MM475777;MM475777;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1;KLSDKCKHWHCJSM-CLOONOSVSA-N;557.69;3.59;44392559;CHEMBL361577;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838212/target=_blank>CHEMBL838212</a>;;-5.33;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.000004677351412871981
MM475778;MM475778;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(NCc2ccccc2)c1;LGHCNFZLEQZRMA-CLOONOSVSA-N;493.63;4.37;44392519;CHEMBL362293;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838212/target=_blank>CHEMBL838212</a>;;-5.05;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.00000891250938133746
MM475779;MM475779;CC(=O)N1CCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1;SGKYEMLYQFTLEW-UHFFFAOYSA-N;511.6;3.17;10142326;CHEMBL363261;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.22;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000006025595860743581
MM475780;MM475780;CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1;IGCXXFVEWDCCKV-UHFFFAOYSA-N;525.67;4.14;18002775;CHEMBL363451;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-5.8;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000001584893192461114
MM475781;MM475781;Cn1nnnc1-c1cccc(NC(=O)NC2CCCCC2CN2CCCC(Cc3ccc(F)cc3)C2)c1;HEXTXRMVMKIBQR-RZPFDVGOSA-N;505.64;4.65;11272103;CHEMBL363840;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851906/target=_blank>CHEMBL851906</a>;;-5.7;De Lucca GV, Kim UT, Vargo BJ, Duncia JV, Santella JB, Gardner DS, Zheng C, Liauw A, Wang Z, Emmett G, Wacker DA, Welch PK, Covington M, Stowell NC, Wadman EA, Das AM, Davies P, Yeleswaram S, Graden DM, Solomon KA, Newton RC, Trainor GL, Decicco CP, Ko SS.: Discovery of CC chemokine receptor-3 (CCR3) antagonists with picomolar potency. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000019952623149688787
MM475782;MM475782;C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1;VACPECYZKUSTIV-UHFFFAOYSA-N;493.59;2.93;44393516;CHEMBL363968;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-5.89;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.000001288249551693135
MM475783;MM475783;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1;TUZYRFJHUHCUNQ-UHFFFAOYSA-N;469.56;2.91;9825920;CHEMBL364589;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.4;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000003981071705534969
MM475784;MM475784;CC(Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NCC(O)c1cccc(CS(=O)(=O)c2ccccc2)c1;YIAUQEMHLVUETN-CLOONOSVSA-N;542.68;3.73;44392499;CHEMBL365669;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825373/target=_blank>CHEMBL825373</a>;;-6.05;Sawa M, Mizuno K, Harada H, Tateishi H, Arai Y, Suzuki S, Oue M, Tsujiuchi H, Furutani Y, Kato S.: Tryptamine-based human beta3-adrenergic receptor agonists. Part 3: improved oral bioavailability via modification of the sulfonamide moiety. Bioorg Med Chem Lett, Volume 15 (4), 2005;CACO-2;0.0000008912509381337459
MM475785;MM475785;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1;UXWAVVXCMUJGHD-UHFFFAOYSA-N;482.6;4.74;10140776;CHEMBL365905;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-4.66;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.00002187761623949552
MM475786;MM475786;CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1;XHPFWZMUFYSOAQ-UHFFFAOYSA-N;514.44;3.91;10239342;CHEMBL367954;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-6.7;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.00000019952623149688787
MM475787;MM475787;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12;SIRYBZWAPDLBNE-UHFFFAOYSA-N;561.48;3.72;11468062;CHEMBL368285;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-6.27;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000005370317963702533
MM475788;MM475788;COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(CC(N)c3ccccc3)c2=O)c1F;JPJCBKFCBLFFDG-IBGZPJMESA-N;559.37;2.96;11671279;CHEMBL368511;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851904/target=_blank>CHEMBL851904</a>;;-4.86;Guo Z, Wu D, Zhu YF, Tucci FC, Regan CF, Rowbottom MW, Struthers RS, Xie Q, Reijmers S, Sullivan SK, Sai Y, Chen C.: Structure-activity relationships of 1,3,5-triazine-2,4,6-triones as human gonadotropin-releasing hormone receptor antagonists. Bioorg Med Chem Lett, Volume 15 (16), 2005;CACO-2;0.000013803842646028839
MM475792;MM475792;Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1;APFKCRTWNKCURW-UHFFFAOYSA-N;474.55;3.03;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638021/target=_blank>CHEMBL638021</a>;;-6.52;Pruitt JR, Pinto DJ, Galemmo RA, Alexander RS, Rossi KA, Wells BL, Drummond S, Bostrom LL, Burdick D, Bruckner R, Chen H, Smallwood A, Wong PC, Wright MR, Bai S, Luettgen JM, Knabb RM, Lam PY, Wexler RR.: Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1). J Med Chem, Volume 46 (25), 2003;CACO-2;0.0000003019951720402019
MM475793;MM475793;O=C(O)c1ccc(-c2ccc(Cl)cc2COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)cc1;KCQLAJFCUNNGOR-UHFFFAOYSA-N;581.07;8.5;11847468;CHEMBL373930;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL866683/target=_blank>CHEMBL866683</a>;;-4.63;Hirashima S, Suzuki T, Ishida T, Noji S, Yata S, Ando I, Komatsu M, Ikeda S, Hashimoto H.: Benzimidazole derivatives bearing substituted biphenyls as hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitors: structure-activity relationship studies and identification of a potent and highly selective inhibitor JTK-109. J Med Chem, Volume 49 (15), 2006;CACO-2;0.00002344228815319923
MM475794;MM475794;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(-c4cc(F)cc(F)c4)c4ccccc43)cc1C2;MLXHPMSHFIOVTD-HHHXNRCGSA-N;517.49;2.73;44420231;CHEMBL374666;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-4.82;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000015135612484362071
MM475796;MM475796;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCS(=O)(=O)C4)c4ccccc43)cc1C2;MUJODSURWGPHBP-IXXGTQFESA-N;523.57;0.82;44420261;CHEMBL375224;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-6.52;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.0000003019951720402019
MM475798;MM475798;CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)Cn3c(=O)n(-c4nccs4)c4ccccc43)cc1C2;SXMSIUHHVAMQCA-XMMPIXPASA-N;488.53;1.91;44420236;CHEMBL375533;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911974/target=_blank>CHEMBL911974</a>;;-4.89;Bell IM, Bednar RA, Fay JF, Gallicchio SN, Hochman JH, McMasters DR, Miller-Stein C, Moore EL, Mosser SD, Pudvah NT, Quigley AG, Salvatore CA, Stump CA, Theberge CR, Wong BK, Zartman CB, Zhang XF, Kane SA, Graham SL, Vacca JP, Williams TM.: Identification of novel, orally bioavailable spirohydantoin CGRP receptor antagonists. Bioorg Med Chem Lett, Volume 16 (24), 2006;CACO-2;0.000012882495516931348
MM475801;MM475801;Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1;CFBZFBMYIQZREO-UHFFFAOYSA-N;457.53;1.14;9955758;CHEMBL37637;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL696915/target=_blank>CHEMBL696915</a>;;-5.62;Tomczuk B, Lu T, Soll RM, Fedde C, Wang A, Murphy L, Crysler C, Dasgupta M, Eisennagel S, Spurlino J, Bone R.: Oxyguanidines: application to non-peptidic phenyl-based thrombin inhibitors. Bioorg Med Chem Lett, Volume 13 (8), 2003;CACO-2;0.0000023988329190194897
MM29821;MM29821;CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1;FQNRAIQUCSDYQF-UHFFFAOYSA-N;506.45;2.4;11699068;CHEMBL376472;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL909056/target=_blank>CHEMBL909056</a>;;-4.63;Zhao Z, O'Brien JA, Lemaire W, Williams DL, Jacobson MA, Sur C, Pettibone DJ, Tiller PR, Smith S, Hartman GD, Wolkenberg SE, Lindsley CW.: Synthesis and SAR of GlyT1 inhibitors derived from a series of N-((4-(morpholine-4-carbonyl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamides. Bioorg Med Chem Lett, Volume 16 (23), 2006;CACO-2;0.00002344228815319923
MM475803;MM475803;CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(C)=O)ccc3OCC)nc12;YJBDHZKAVGNHET-UHFFFAOYSA-N;354.41;3.29;135559102;CHEMBL377168;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.37;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.00004265795188015926
MM475804;MM475804;COc1ccc(-c2ccc(OCCN3CCC[C@H]3C(=O)O)c(Sc3cccc(F)c3)c2)cc1;LFGBKELOWUQGSN-QHCPKHFHSA-N;467.56;5.58;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL862964/target=_blank>CHEMBL862964</a>;;-4.58;Smith G, Mikkelsen G, Eskildsen J, Bundgaard C.: The synthesis and SAR of 2-arylsulfanylphenyl-1-oxyalkylamino acids as GlyT-1 inhibitors. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000026302679918953814
MM475806;MM475806;Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3)CC4)cc12;DFRIQJHMGZBFOM-JOCHJYFZSA-N;588.59;5.05;6914623;CHEMBL378093;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.77;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000001698243652461746
MM475807;MM475807;CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(CCN3CCOCC3)nc2c(=O)[nH]1;CNCUTWNMEWCOPN-UHFFFAOYSA-N;468.56;2.87;135487696;CHEMBL378130;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.43;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.00003715352290971728
MM475808;MM475808;CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)N1CC(OCc2ccc3ccccc3c2)CC1C(=O)NCCN=C(N)N;;681.8;0.91;44413879;CHEMBL378293;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854467/target=_blank>CHEMBL854467</a>;;-6;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.000001
MM475808;MM475808;CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)N1CC(OCc2ccc3ccccc3c2)CC1C(=O)NCCN=C(N)N;;681.8;0.91;44413879;CHEMBL378293;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854468/target=_blank>CHEMBL854468</a>;;-6.3;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.0000005011872336272725
MM475813;MM475813;CN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;NKPNTUSJVYZWLM-UHFFFAOYSA-N;378.27;3.67;11710602;CHEMBL380364;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.39;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.0000407380277804113
MM475814;MM475814;Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1)C2=O;BGSMHNHLTFKRFT-XMMPIXPASA-N;534.62;4.34;23646164;CHEMBL380405;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.21;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000006165950018614822
MM475815;MM475815;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCC(N)C4)cc3F)cc12;YHIZCAWNRNQWMF-GOSISDBHSA-N;579.56;5.21;23646298;CHEMBL380430;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.31;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.000004897788193684467
MM475818;MM475818;CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12;UTDWJMBRBOKFJV-UHFFFAOYSA-N;397.48;3.42;11625425;CHEMBL380947;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL893607/target=_blank>CHEMBL893607</a>;;-5.44;Hunt F, Austin C, Austin R, Bonnert R, Cage P, Christie J, Christie M, Dixon C, Hill S, Jewell R, Martin I, Robinson D, Willis P.: SAR studies on thiazolo[4,5-d]pyrimidine based CXCR2 antagonists involving a novel tandem displacement reaction. Bioorg Med Chem Lett, Volume 17 (10), 2007;CACO-2;0.0000036307805477010103
MM475819;MM475819;COC(=O)NC(C(=O)NN(Cc1cccc(-c2cccnc2)c1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C;OARKPSCQQRKMKX-NGXTUNLOSA-N;679.82;4.1;11721694;CHEMBL381169;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867712/target=_blank>CHEMBL867712</a>;;-4.96;Ekegren JK, Ginman N, Johansson A, Wallberg H, Larhed M, Samuelsson B, Unge T, Hallberg A.: Microwave-accelerated synthesis of P1'-extended HIV-1 protease inhibitors encompassing a tertiary alcohol in the transition-state mimicking scaffold. J Med Chem, Volume 49 (5), 2006;CACO-2;0.000010964781961431852
MM475820;MM475820;CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1;SFSKPKLATIXRLH-UHFFFAOYSA-N;504.59;3.52;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475822;MM475822;CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1;QRWVORUSUQDRRN-UHFFFAOYSA-N;490.56;3.13;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475824;MM475824;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCS(C)(=O)=O)CC3)cc2)c2ccccc2n1;MJYOLQLJRBLLML-UHFFFAOYSA-N;554.67;2.63;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-6.09;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000008128305161640995
MM475825;MM475825;CCN(C(=O)c1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;RNWLFGIPIJCAAQ-UHFFFAOYSA-N;392.3;4.06;10111090;CHEMBL382794;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.26;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.00005495408738576248
MM475827;MM475827;CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3nccn3C)nc2c(=O)[nH]1;KXBOKGPWEVCLQK-UHFFFAOYSA-N;449.52;3.32;135505670;CHEMBL383202;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-5.3;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.000005011872336272725
MM475828;MM475828;CCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1;QKROGJIOEIMFTC-UHFFFAOYSA-N;357.29;4.01;9924885;CHEMBL383478;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859663/target=_blank>CHEMBL859663</a>;;-4.16;Cheng JF, Chen M, Wallace D, Tith S, Haramura M, Liu B, Mak CC, Arrhenius T, Reily S, Brown S, Thorn V, Harmon C, Barr R, Dyck JR, Lopaschuk GD, Nadzan AM.: Synthesis and structure-activity relationship of small-molecule malonyl coenzyme A decarboxylase inhibitors. J Med Chem, Volume 49 (5), 2006;CACO-2;0.00006918309709189363
MM475830;MM475830;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1;UAEKHSFNVUOOPP-UHFFFAOYSA-N;574.72;2.43;16086178;CHEMBL384161;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.96;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.000001096478196143185
MM475832;MM475832;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1;NYTPJJDEMIZHPE-UHFFFAOYSA-N;596.76;3.37;16086150;CHEMBL385072;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-6.05;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.0000008912509381337459
MM475833;MM475833;CN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21;OEMFLNNRPUAOBO-UHFFFAOYSA-N;445.56;4.96;11995224;CHEMBL385407;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL911830/target=_blank>CHEMBL911830</a>;;-4.28;Ikegashira K, Oka T, Hirashima S, Noji S, Yamanaka H, Hara Y, Adachi T, Tsuruha J, Doi S, Hase Y, Noguchi T, Ando I, Ogura N, Ikeda S, Hashimoto H.: Discovery of conformationally constrained tetracyclic compounds as potent hepatitis C virus NS5B RNA polymerase inhibitors. J Med Chem, Volume 49 (24), 2006;CACO-2;0.00005248074602497723
MM475834;MM475834;Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O;RQRUABSSKUUZEJ-UHFFFAOYSA-N;492.58;4.84;22086973;CHEMBL385679;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.17;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.000006760829753919819
MM475835;MM475835;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1;MRIVPRZNMCCALI-UHFFFAOYSA-N;490.59;2.32;16086180;CHEMBL385845;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.74;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.0000018197008586099826
MM475837;MM475837;Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1;MUGOBVVTADQYDA-UHFFFAOYSA-N;565.7;4.59;11330505;CHEMBL386292;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910296/target=_blank>CHEMBL910296</a>;;-5.96;Glenn MP, Chang SY, HornĂ©y C, Rivas K, Yokoyama K, Pusateri EE, Fletcher S, Cummings CG, Buckner FS, Pendyala PR, Chakrabarti D, Sebti SM, Gelb M, Van Voorhis WC, Hamilton AD.: Structurally simple, potent, Plasmodium selective farnesyltransferase inhibitors that arrest the growth of malaria parasites. J Med Chem, Volume 49 (19), 2006;CACO-2;0.000001096478196143185
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-5.03;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000009332543007969906
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-5.03;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.000009332543007969906
MM475841;MM475841;O=c1n(Cc2nc3ccccc3n2CCCC2(O)CC2)c2cnccc2n1C1CC1;UOYODLLSYQHHED-UHFFFAOYSA-N;403.49;3.24;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.63;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00002344228815319923
MM475842;MM475842;CCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21;NXXXNNQCMNNNRX-UHFFFAOYSA-N;439.54;2.76;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-5.47;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.0000033884415613920275
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.57;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00002691534803926914
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-4.38;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00004168693834703355
MM475843;MM475843;CC(C)(O)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21;DCKYJLBTIKJCTP-UHFFFAOYSA-N;391.48;3.09;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.74;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000018197008586099827
MM475844;MM475844;O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)C1CCCCC1;RMFOYNMWESQGBZ-UHFFFAOYSA-N;433.6;4.49;44430519;CHEMBL390036;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL894525/target=_blank>CHEMBL894525</a>;;-4.92;Denonne F, Binet S, Burton M, Collart P, Defays S, Dipesa A, Eckert M, Giannaras A, Kumar S, Levine B, Nicolas JM, Pasau P, PĂ©gurier C, Preda D, Van houtvin N, Volosov A, Zou D.: Discovery of new C3aR ligands. Part 2: amino-piperidine derivatives. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.000012022644346174132
MM475846;MM475846;CCOC(=O)CNC(CCc1ccccn1)C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN;UERHFNVGKAURME-PKTZIBPZSA-N;516.04;1.96;44426251;CHEMBL390403;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889058/target=_blank>CHEMBL889058</a>;;-5.62;DĂ¶nnecke D, Schweinitz A, StĂĽrzebecher A, Steinmetzer P, Schuster M, StĂĽrzebecher U, Nicklisch S, StĂĽrzebecher J, Steinmetzer T.: From selective substrate analogue factor Xa inhibitors to dual inhibitors of thrombin and factor Xa. Part 3. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.0000023988329190194897
MM475847;MM475847;O=c1n(Cc2nc3ccccc3n2CCCCCO)c2cnccc2n1C1CC1;UJEZJTAIDLYMAF-UHFFFAOYSA-N;391.48;3.09;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-5.02;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000009549925860214369
MM475848;MM475848;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3F)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;545.14;5.08;23635108;CHEMBL391056;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-4.43;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.00003715352290971728
MM475848;MM475848;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3F)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;545.14;5.08;23635108;CHEMBL391056;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-5.43;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000037153522909717276
MM475849;MM475849;CC(C)CC1C(=O)NCC(=O)N(C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C;BUJLFEPBWLGNBZ-NEWJYFPISA-N;687.8;-1.78;23729563;CHEMBL391340;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475851;MM475851;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)cc1;WDTKVYDFBNLOOJ-UHFFFAOYSA-N;495.58;3.91;10117541;CHEMBL391484;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.64;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000022908676527677747
MM475853;MM475853;O=C1CC(c2ccc(CC(Nc3nc4ccc(F)cc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;YXMKDYBKIKKMKC-AIBWNMTMSA-N;521.6;4.6;23646686;CHEMBL391816;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.05;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000008912509381337459
MM475855;MM475855;CC1NC(=O)C(C)NC(=O)C(Cc2ccccc2)NCCC(=O)NCCN(C(Cc2ccccc2)C(N)=O)C(=O)C(C)NC(=O)C(C)NC1=O;PQPSEMWNMBJLKW-YPZLOKHQSA-N;692.82;-1.35;23730838;CHEMBL391932;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.83;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000001479108388168207
MM475856;MM475856;CC1NC(=O)C(Cc2ccccc2)NCCC(=O)NCCN(C(Cc2ccccc2)C(N)=O)C(=O)CNC(=O)CNC(=O)CNC1=O;IQJDHWMIWQDFED-TUSQITKMSA-N;650.74;-2.51;23730958;CHEMBL391992;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.72;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000019054607179632483
MM475857;MM475857;CC1NC(=O)C(C)NC(=O)C(Cc2ccccc2)NCCC(=O)NCCN(C(Cc2ccccc2)C(N)=O)C(=O)CNC(=O)CNC1=O;ZOTAYMIEWXSZNI-JPMIEVGJSA-N;664.76;-2.13;23730724;CHEMBL391993;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.49;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000003235936569296281
MM475858;MM475858;CN1CC(=O)NCC(=O)NCC(=O)NCC(=O)N(C(Cc2ccccc2)C(N)=O)CCNC(=O)CCNC(Cc2ccccc2)C1=O;;650.74;-2.56;23731077;CHEMBL391994;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.65;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000022387211385683376
MM475858;MM475858;CN1CC(=O)NCC(=O)NCC(=O)NCC(=O)N(C(Cc2ccccc2)C(N)=O)CCNC(=O)CCNC(Cc2ccccc2)C1=O;;650.74;-2.56;23731077;CHEMBL391994;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901111/target=_blank>CHEMBL901111</a>;;-5.12;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000007585775750291836
MM475859;MM475859;CN1CC(=O)NCC(=O)NCC(=O)N(C(Cc2ccccc2)C(N)=O)CCNC(=O)CCNC(Cc2ccccc2)C(=O)N(C)CC1=O;WMWLTEZGRIRKNS-UIOOFZCWSA-N;664.76;-2.22;23730839;CHEMBL391995;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.61;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000024547089156850284
MM475863;MM475863;Cc1cc(Cc2ccc(C(=O)NC3CN(CC(C)C)CC3C(=O)NO)cc2)c2ccccc2n1;VMWZNZVYBAZMKQ-UKILVPOCSA-N;460.58;3.33;44431845;CHEMBL392312;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-5.82;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000015135612484362072
MM475865;MM475865;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1;PJHHSGILIGVDLH-UHFFFAOYSA-N;523.62;2.05;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-5.82;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.0000015135612484362072
MM475869;MM475869;O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1CCc1ccncc1;ZAMPINLTBPKGEY-UHFFFAOYSA-N;360.34;3.79;44431897;CHEMBL392934;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.19;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000006456542290346549
MM475870;MM475870;CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1;SWHBXSXTFLWDOB-UHFFFAOYSA-N;320.4;3.34;44431898;CHEMBL392935;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.01;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000009772372209558111
MM475878;MM475878;CC(C)CC(NCCN)c1cccc(F)c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1;;592.59;4.65;24180646;CHEMBL393576;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL899779/target=_blank>CHEMBL899779</a>;;-5.7;Jiang W, Tucci FC, Tran JA, Fleck BA, Wen J, Markison S, Marinkovic D, Chen CW, Arellano M, Hoare SR, Johns M, Foster AC, Saunders J, Chen C.: Pyrrolidinones as potent functional antagonists of the human melanocortin-4 receptor. Bioorg Med Chem Lett, Volume 17 (20), 2007;CACO-2;0.0000019952623149688787
MM475879;MM475879;CNC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O;BGSZSRNMQIWHNF-VXKWHMMOSA-N;567.65;-2.16;23731178;CHEMBL393582;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.74;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000018197008586099826
MM475883;MM475883;O=C1CC(c2ccc(CC(Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1;GDVCJUYCAGOQOZ-AIBWNMTMSA-N;582.51;5.22;23646697;CHEMBL394382;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-5.89;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.000001288249551693135
MM475884;MM475884;CC(C)CC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C;AXPXTJPQSSUWFY-KJJMTIBFSA-N;659.75;-2.46;23731146;CHEMBL394389;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-7.52;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000000030199517204020194
MM475885;MM475885;NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(CCc1ccccn1)NCC(=O)O;NYKOPIYZICLSFY-RTWAWAEBSA-N;487.99;1.48;44426252;CHEMBL394517;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL889058/target=_blank>CHEMBL889058</a>;;-5.3;DĂ¶nnecke D, Schweinitz A, StĂĽrzebecher A, Steinmetzer P, Schuster M, StĂĽrzebecher U, Nicklisch S, StĂĽrzebecher J, Steinmetzer T.: From selective substrate analogue factor Xa inhibitors to dual inhibitors of thrombin and factor Xa. Part 3. Bioorg Med Chem Lett, Volume 17 (12), 2007;CACO-2;0.000005011872336272725
MM475889;MM475889;N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)nc2ccccc21;RMNMUWNNOBHYLU-UHFFFAOYSA-N;414.39;3.46;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.71;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000019498445997580456
MM475890;MM475890;COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1;XSEZTBVLOUTJTF-AREMUKBSSA-N;576.66;3.35;23635133;CHEMBL395372;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-6.05;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.0000008912509381337459
MM475891;MM475891;N#Cc1cc(CC(Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O;ACQAZSOWCXPIAZ-BBQAJUCSSA-N;528.62;4.33;23646704;CHEMBL395386;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.3;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000005011872336272725
MM475893;MM475893;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4O)CC3)cc12;IYCGPDFYFRTXIV-RUZDIDTESA-N;569.59;3.93;23648148;CHEMBL395823;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-6.7;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.00000019952623149688787
MM475899;MM475899;CNC(Cc1ccccc1)C(=O)N(C)CC(=O)NCC(=O)NCC(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O;;581.67;-1.82;23731179;CHEMBL396440;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-6.24;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000005754399373371567
MM475899;MM475899;CNC(Cc1ccccc1)C(=O)N(C)CC(=O)NCC(=O)NCC(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O;;581.67;-1.82;23731179;CHEMBL396440;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901111/target=_blank>CHEMBL901111</a>;;-5.76;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000017378008287493763
MM475900;MM475900;O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)N1;YAYDJMKEWVNQFY-AIBWNMTMSA-N;538.05;5.11;23646700;CHEMBL396583;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.1;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000007943282347242822
MM475901;MM475901;N#Cc1ccc2nc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)Nc3nc4ccccc4s3)[nH]c2c1;KURDXZVTVJKSSE-BBQAJUCSSA-N;528.62;4.33;23646701;CHEMBL396584;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.4;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000003981071705534969
MM475904;MM475904;CNCc1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1;JNNNQOVXXHMSBM-UHFFFAOYSA-N;513.52;3.73;23648149;CHEMBL397124;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-7;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.0000001
MM475907;MM475907;O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1;RDCNEJGSOLCHQO-UHFFFAOYSA-N;326.79;3.43;44431890;CHEMBL397323;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.16;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.0000069183097091893625
MM475910;MM475910;N#Cc1ccc2nc(NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1;MIBJOQNZLGSJQS-BBQAJUCSSA-N;528.62;4.33;23646694;CHEMBL398020;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.4;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000003981071705534969
MM475914;MM475914;O=c1n(Cc2nc3ccccc3n2CCCCF)c2cnccc2n1C1CC1;HRZCSWIVEIQDQW-UHFFFAOYSA-N;379.44;3.68;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.61;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000024547089156850286
MM475920;MM475920;NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4CN4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1;YEIXBTGYWGRTKX-UHFFFAOYSA-N;547.62;4.16;44444416;CHEMBL399332;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-6.15;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000007079457843841374
MM475921;MM475921;NC(=O)c1cc(C(=O)N2CCc3cc(-n4ccccc4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1;UQHLDZFSQPJXIW-UHFFFAOYSA-N;481.47;2.05;11698686;CHEMBL399345;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-7;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000001
MM475922;MM475922;CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1;AGXYJGOJFCYJET-UHFFFAOYSA-N;348.45;4.07;44431902;CHEMBL399605;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897525/target=_blank>CHEMBL897525</a>;;-5.13;Kiselyov AS, Milligan D, Ouyang X.: Novel inhibitors of VEGF receptors-1 and -2 based on azole-5-carboxamide templates. Bioorg Med Chem Lett, Volume 17 (13), 2007;CACO-2;0.000007413102413009177
MM475925;MM475925;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCc4cc(-c5ccccc5S(N)(=O)=O)ccc43)cc12;CCFWKNLIRQRUNI-UHFFFAOYSA-N;568.54;4.13;9894223;CHEMBL399956;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL941671/target=_blank>CHEMBL941671</a>;;-6.52;Varnes JG, Wacker DA, Jacobson IC, Quan ML, Ellis CD, Rossi KA, He MY, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Design, structure-activity relationship, and pharmacokinetic profile of pyrazole-based indoline factor Xa inhibitors. Bioorg Med Chem Lett, Volume 17 (23), 2007;CACO-2;0.0000003019951720402019
MM475926;MM475926;CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c1;YONIHIOBDIZSOE-DEOSSOPVSA-N;483.52;4.32;16664733;CHEMBL400404;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL895999/target=_blank>CHEMBL895999</a>;;-5.26;Brescia MR, Rokosz LL, Cole AG, Stauffer TM, Lehrach JM, Auld DS, Henderson I, Webb ML.: Discovery and preliminary evaluation of 5-(4-phenylbenzyl)oxazole-4-carboxamides as prostacyclin receptor antagonists. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.0000054954087385762485
MM475930;MM475930;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(N)C(C)C)c1;;428.02;4.83;23635105;CHEMBL401250;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.3;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.000005011872336272725
MM475930;MM475930;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(N)C(C)C)c1;;428.02;4.83;23635105;CHEMBL401250;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-5.3;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000005011872336272725
MM475931;MM475931;Cc1cc(COc2ccc(C(=O)NC3CC4(CC3C(=O)NO)OCCO4)cc2)c2ccccc2n1;KRGIXMSVPSMLII-JTHBVZDNSA-N;477.52;2.88;9956692;CHEMBL401263;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945137/target=_blank>CHEMBL945137</a>;;-5.74;Ott GR, Asakawa N, Liu RQ, Covington MB, Qian M, Vaddi K, Newton RC, Trzaskos JM, Christ DD, Galya L, Scholz T, Marshall W, Duan JJ.: Alpha,Beta-cyclic-beta-benzamido hydroxamic acids: Novel oxaspiro[4.4]nonane templates for the discovery of potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.0000018197008586099826
MM475932;MM475932;Cc1cc(Cc2ccc(C(=O)NC3CCCC3C(=O)NO)cc2)c2ccccc2n1;CKGRNUKOQHVJOB-RBBKRZOGSA-N;403.48;3.54;20728102;CHEMBL401454;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-5.92;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000012022644346174132
MM475933;MM475933;Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1;AZIJSGUGQIBFMD-CAKYRVLISA-N;475.55;3.69;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL945137/target=_blank>CHEMBL945137</a>;;-5.24;Ott GR, Asakawa N, Liu RQ, Covington MB, Qian M, Vaddi K, Newton RC, Trzaskos JM, Christ DD, Galya L, Scholz T, Marshall W, Duan JJ.: Alpha,Beta-cyclic-beta-benzamido hydroxamic acids: Novel oxaspiro[4.4]nonane templates for the discovery of potent, selective, orally bioavailable inhibitors of tumor necrosis factor-alpha converting enzyme (TACE). Bioorg Med Chem Lett, Volume 18 (4), 2008;CACO-2;0.000005754399373371567
MM475935;MM475935;CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;BJQGGALRPGCIFD-WCQYABFASA-N;252.38;1.83;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.33;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000004677351412871981
MM475936;MM475936;CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;;537.65;2.47;135566425;CHEMBL401825;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-7.7;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.000000019952623149688786
MM475937;MM475937;Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12;ZWVZORIKUNOTCS-OAQYLSRUSA-N;479.97;3.86;135440466;CHEMBL401930;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL980918/target=_blank>CHEMBL980918</a>;;-5.74;Velaparthi U, Wittman M, Liu P, Carboni JM, Lee FY, Attar R, Balimane P, Clarke W, Sinz MW, Hurlburt W, Patel K, Discenza L, Kim S, Gottardis M, Greer A, Li A, Saulnier M, Yang Z, Zimmermann K, Trainor G, Vyas D.: Discovery and evaluation of 4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-3-(6-(1-(3-fluoropropyl)piperidin-4-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one (BMS-695735), an orally efficacious inhibitor of insulin-like growth factor-1 receptor kinase with broad spectrum in vivo antitumor activity. J Med Chem, Volume 51 (19), 2008;CACO-2;0.0000018197008586099826
MM475942;MM475942;C=C(F)CN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;CMSMRUGCRICBLQ-WCQYABFASA-N;268.36;1.91;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-4.86;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000013803842646028839
MM475943;MM475943;NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc21)c1ccsc1;FYGDANPUVIMKMO-SUMWQHHRSA-N;312.39;2.86;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-4.7;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000019952623149688786
MM475944;MM475944;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Cc3ccc(N4CCCCC4=O)cc3)cc12;RASIDBNWCVIECX-UHFFFAOYSA-N;483.45;4.56;44446651;CHEMBL402166;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-4.64;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.00002290867652767775
MM475947;MM475947;C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN;GRFLLIUZAGYUSO-HNAYVOBHSA-N;324.38;0.77;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930503/target=_blank>CHEMBL930503</a>;;-5.28;Tamiya J, Dyck B, Zhang M, Phan K, Fleck BA, Aparicio A, Jovic F, Tran JA, Vickers T, Grey J, Foster AC, Chen C.: Identification of 1S,2R-milnacipran analogs as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000005248074602497723
MM475948;MM475948;Cc1cc(COc2ccc(C(=O)NC3CCCC3C(=O)NO)cc2)c2ccccc2n1;;419.48;3.53;10387351;CHEMBL402746;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-5.05;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.00000891250938133746
MM475949;MM475949;Cc1cc(COc2ccc(C(=O)NC3CNCCC3C(=O)NO)cc2)c2ccccc2n1;LLSVCNPSBKMSMJ-RBBKRZOGSA-N;434.5;2.34;44446358;CHEMBL402992;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-6.7;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.00000019952623149688787
MM475950;MM475950;COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1;MRPLIGSOQUCMBC-UHFFFAOYSA-N;446.44;2.7;10275412;CHEMBL403042;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-5.66;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000021877616239495517
MM475955;MM475955;COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)O)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O;MAUJJOIHXTUXAT-UHFFFAOYSA-N;574.7;2.48;44449086;CHEMBL403454;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927883/target=_blank>CHEMBL927883</a>;;-5.13;Cogan DA, Aungst R, Breinlinger EC, Fadra T, Goldberg DR, Hao MH, Kroe R, Moss N, Pargellis C, Qian KC, Swinamer AD.: Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000007413102413009177
MM475956;MM475956;C=CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN;RBKMRYYKCJETLF-DZGCQCFKSA-N;294.42;1.63;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.62;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.0000023988329190194897
MM475958;MM475958;Cc1cc(COc2ccc(C(=O)NC3CCNCC3C(=O)NO)cc2)c2ccccc2n1;FAAUHWULQKLSFX-RBBKRZOGSA-N;434.5;2.34;44446356;CHEMBL403684;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-6.7;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.00000019952623149688787
MM475961;MM475961;Cc1cc(COc2ccc(C(=O)NC3CCCOC3C(=O)NO)cc2)c2ccccc2n1;JEYWSEIQOOZERG-YADHBBJMSA-N;435.48;2.91;44446360;CHEMBL404083;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927613/target=_blank>CHEMBL927613</a>;;-7.22;Duan JJ, Chen L, Lu Z, Xue CB, Liu RQ, Covington MB, Qian M, Wasserman ZR, Vaddi K, Christ DD, Trzaskos JM, Newton RC, Decicco CP.: Discovery of beta-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, Volume 18 (1), 2008;CACO-2;0.00000006025595860743581
MM475973;MM475973;O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21;ABVCZPJCOYQLBK-FQEVSTJZSA-N;437.25;3.23;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-5.74;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000018197008586099826
MM475975;MM475975;O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21;ZCDQMYGMUJCSPB-UHFFFAOYSA-N;398.8;1.97;15950271;CHEMBL410333;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL937320/target=_blank>CHEMBL937320</a>;;-5.52;Crosignani S, Page P, Missotten M, Colovray V, Cleva C, Arrighi JF, Atherall J, Macritchie J, Martin T, Humbert Y, Gaudet M, Pupowicz D, Maio M, Pittet PA, Golzio L, Giachetti C, Rocha C, Bernardinelli G, Filinchuk Y, Scheer A, Schwarz MK, Chollet A.: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases. J Med Chem, Volume 51 (7), 2008;CACO-2;0.0000030199517204020193
MM475979;MM475979;CC(C)(C)C(=O)OCOC(=O)NC(=NCc1ccccc1)NC(=O)OCOC(=O)C(C)(C)C;MVNKPEGJEZCHNB-UHFFFAOYSA-N;465.5;3.09;44302747;CHEMBL417388;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656467/target=_blank>CHEMBL656467</a>;;-5.43;10.1016/S0960-894X(01)80549-7;CACO-2;0.0000037153522909717276
MM475980;MM475980;COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1;PYEVADFTHRFWHY-UHFFFAOYSA-N;532.67;4.13;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.12;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000007585775750291836
MM475981;MM475981;COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(C)CC3)cc2c1;RWCSWKZHOBWMGP-UHFFFAOYSA-N;539.68;2.7;44328590;CHEMBL419881;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-5.66;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.0000021877616239495517
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-6.8;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000001584893192461114
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-6.8;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000001584893192461114
MM475983;MM475983;O=C(O)Cc1ccc(Cn2cnc3ccccc32)cc1;PWRPPVIOQOVICQ-UHFFFAOYSA-N;266.3;2.71;44375751;CHEMBL422194;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.58;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.0000026302679918953817
MM475984;MM475984;Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1;QUWOWSNMEUHYIY-UHFFFAOYSA-N;478.55;4.1;10627268;CHEMBL422351;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635761/target=_blank>CHEMBL635761</a>;;-5.5;Pinto DJ, Orwat MJ, Wang S, Fevig JM, Quan ML, Amparo E, Cacciola J, Rossi KA, Alexander RS, Smallwood AM, Luettgen JM, Liang L, Aungst BJ, Wright MR, Knabb RM, Wong PC, Wexler RR, Lam PY.: Discovery of 1-[3-(aminomethyl)phenyl]-N-3-fluoro-2'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (DPC423), a highly potent, selective, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 44 (4), 2001;CACO-2;0.000003162277660168379
MM475985;MM475985;Cc1cc(COc2ccc(NC(=O)C3CCN(C(=O)OCc4nccs4)CC3C(=O)NO)cc2)c2ccccc2n1;JOHYDRPBWMKVTC-ZEQRLZLVSA-N;575.65;4.3;44357000;CHEMBL422821;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.0000001
MM475988;MM475988;Cc1cc(COc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3C(=O)NO)cc2)c2ccccc2n1;WWXZQIVISJRIMS-VXKWHMMOSA-N;512.59;2.46;44357012;CHEMBL423906;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655611/target=_blank>CHEMBL655611</a>;;-6.7;Xue CB, He X, Roderick J, Corbett RL, Duan JJ, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Christ DD, Newton RC, Trzaskos JM, Magolda RL, Wexler RR, Decicco CP.: Rational design, synthesis and structure-activity relationships of a cyclic succinate series of TNF-alpha converting enzyme inhibitors. Part 2: lead optimization. Bioorg Med Chem Lett, Volume 13 (24), 2003;CACO-2;0.00000019952623149688787
MM475989;MM475989;COc1ccc2cc(S(=O)(=O)NC(Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1;BDMUHVMXOXBHES-SANMLTNESA-N;495.65;3.6;10028749;CHEMBL424052;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619357/target=_blank>CHEMBL619357</a>;;-4.97;Lee K, Jung WH, Park CW, Hong CY, Kim IC, Kim S, Oh YS, Kwon OH, Lee SH, Park HD, Kim SW, Lee YH, Yoo YJ.: Benzylamine-based selective and orally bioavailable inhibitors of thrombin. Bioorg Med Chem Lett, Volume 8 (18), 1998;CACO-2;0.00001071519305237607
MM475990;MM475990;Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1;PACKAWWLZSBYDP-UHFFFAOYSA-N;538.65;4.78;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL853098/target=_blank>CHEMBL853098</a>;;-7;Gilmore JL, King BW, Harris C, Maduskuie T, Mercer SE, Liu RQ, Covington MB, Qian M, Ribadeneria MD, Vaddi K, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 16 (10), 2006;CACO-2;0.0000001
MM475991;MM475991;COc1cccc(-n2c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F;LJJACIKIUOHOLD-SFHVURJKSA-N;546.48;2.96;44387961;CHEMBL425523;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL851904/target=_blank>CHEMBL851904</a>;;-5.21;Guo Z, Wu D, Zhu YF, Tucci FC, Regan CF, Rowbottom MW, Struthers RS, Xie Q, Reijmers S, Sullivan SK, Sai Y, Chen C.: Structure-activity relationships of 1,3,5-triazine-2,4,6-triones as human gonadotropin-releasing hormone receptor antagonists. Bioorg Med Chem Lett, Volume 15 (16), 2005;CACO-2;0.000006165950018614822
MM475992;MM475992;Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1;YCBSBKZAEBKTSY-UHFFFAOYSA-N;469.56;2.63;18002771;CHEMBL426434;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825962/target=_blank>CHEMBL825962</a>;;-7;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000001
MM475994;MM475994;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12;PNIJAJQGAGODFB-UHFFFAOYSA-N;501.4;3.68;11433511;CHEMBL426957;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-7;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000001
MM475995;MM475995;CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCN(CC)CC3)nc2c(=O)[nH]1;NYWJLHDQEMYKGW-UHFFFAOYSA-N;466.59;4.19;135491781;CHEMBL427043;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860099/target=_blank>CHEMBL860099</a>;;-4.28;Allerton CM, Barber CG, Beaumont KC, Brown DG, Cole SM, Ellis D, Lane CA, Maw GN, Mount NM, Rawson DJ, Robinson CM, Street SD, Summerhill NW.: A novel series of potent and selective PDE5 inhibitors with potential for high and dose-independent oral bioavailability. J Med Chem, Volume 49 (12), 2006;CACO-2;0.00005248074602497723
MM475996;MM475996;O=C(O)c1cc(NC(=S)NCCO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12;RVDKKVUJQIHRCB-UHFFFAOYSA-N;450.47;3.25;44435659;CHEMBL427853;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898000/target=_blank>CHEMBL898000</a>;;-6.59;Hayashi Y, Takayama K, Suehisa Y, Fujita T, Nguyen JT, Futaki S, Yamamoto A, Kiso Y.: Development of oligoarginine-drug conjugates linked to new peptidic self-cleavable spacers toward effective intestinal absorption. Bioorg Med Chem Lett, Volume 17 (18), 2007;CACO-2;0.0000002570395782768865
MM475997;MM475997;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;527.15;4.94;23635235;CHEMBL427860;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-4.39;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000407380277804113
MM475997;MM475997;Cc1ccc(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)c(C(NC(=O)CCN(C)C)C(C)C)c1;;527.15;4.94;23635235;CHEMBL427860;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900805/target=_blank>CHEMBL900805</a>;;-5.21;Chen C, Jiang W, Tucci F, Tran JA, Fleck BA, Hoare SR, Joppa M, Markison S, Wen J, Sai Y, Johns M, Madan A, Chen T, Chen CW, Marinkovic D, Arellano M, Saunders J, Foster AC.: Discovery of 1-[2-[(1S)-(3-dimethylaminopropionyl)amino-2-methylpropyl]-4-methylphenyl]-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an orally active antagonist of the melanocortin-4 receptor for the potential treatment of cachexia. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000006165950018614822
MM475999;MM475999;CC1NC(=O)C(C)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NCCC(=O)NCCN(C(Cc2ccccc2)C(N)=O)C(=O)CNC1=O;RMZDGJIJNVEICU-SAHMVTQPSA-N;678.79;-1.74;23731076;CHEMBL428723;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.46;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000003467368504525317
MM476000;MM476000;CS(=O)(=O)c1ccccc1N1CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)CC1;HADDJWUKDPCVQU-UHFFFAOYSA-N;548.55;3.42;23648144;CHEMBL428749;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885807/target=_blank>CHEMBL885807</a>;;-5.77;Qiao JX, Cheng X, Smallheer JM, Galemmo RA, Drummond S, Pinto DJ, Cheney DL, He K, Wong PC, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Pyrazole-based factor Xa inhibitors containing N-arylpiperidinyl P4 residues. Bioorg Med Chem Lett, Volume 17 (5), 2007;CACO-2;0.000001698243652461746
MM476001;MM476001;CN1CC(=O)NCC(=O)N(C(Cc2ccccc2)C(N)=O)CCNC(=O)CCNC(Cc2ccccc2)C(=O)N(C)CC(=O)N(C)CC1=O;UZIFOEWDSUUZBG-SVBPBHIXSA-N;678.79;-1.88;23731078;CHEMBL429263;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.53;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.000002951209226666384
MM476003;MM476003;Cc1cc(Cc2ccc(C(=O)NC3CN(C)CC3C(=O)NO)cc2)c2ccccc2n1;VKZVNFAGQVZFTI-RBBKRZOGSA-N;418.5;2.3;44431844;CHEMBL429444;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897361/target=_blank>CHEMBL897361</a>;;-6.52;Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ.: A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors. Bioorg Med Chem Lett, Volume 17 (7), 2007;CACO-2;0.0000003019951720402019
MM476007;MM476007;O=C1CC(c2ccc(CC(Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2Cl)S(=O)(=O)N1;RIJYEHWCOFFSIP-AIBWNMTMSA-N;538.05;5.11;23646702;CHEMBL430200;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6.15;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.0000007079457843841374
MM476008;MM476008;Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(F)(F)F)c1C;CLLGOUWASYEJSI-UHFFFAOYSA-N;520.53;5.41;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638025/target=_blank>CHEMBL638025</a>;;-4.96;Murugesan N, Gu Z, Spergel S, Young M, Chen P, Mathur A, Leith L, Hermsmeier M, Liu EC, Zhang R, Bird E, Waldron T, Marino A, Koplowitz B, Humphreys WG, Chong S, Morrison RA, Webb ML, Moreland S, Trippodo N, Barrish JC.: Biphenylsulfonamide endothelin receptor antagonists. 4. Discovery of N-[[2'-[[(4,5-dimethyl-3-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]- 2-yl]methyl]-N,3,3-trimethylbutanamide (BMS-207940), a highly potent and orally active ET(A) selective antagonist. J Med Chem, Volume 46 (1), 2003;CACO-2;0.000010964781961431852
MM476009;MM476009;CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)c1ccccn1)C(C)C)C(=O)NCc1ccccn1;UVPQQORJRVVVAL-DXNHQLGUSA-N;579.79;4.42;454913;CHEMBL433729;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL633586/target=_blank>CHEMBL633586</a>;;-4.77;10.1016/S0960-894X(00)80673-3;CACO-2;0.00001698243652461746
MM476010;MM476010;Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1;HUNBFLZYPNPINY-UHFFFAOYSA-N;483.59;3.11;10184537;CHEMBL434348;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL825963/target=_blank>CHEMBL825963</a>;;-6.52;Xue CB, Chen XT, He X, Roderick J, Corbett RL, Ghavimi B, Liu RQ, Covington MB, Qian M, Ribadeneira MD, Vaddi K, Trzaskos J, Newton RC, Duan JJ, Decicco CP.: Synthesis and structure-activity relationship of a novel sulfone series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett, Volume 14 (17), 2004;CACO-2;0.0000003019951720402019
MM476014;MM476014;COC(=O)NC(C(=O)NN(Cc1ccccc1)CC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)(C)C;XSDFQERHLPEHEB-UNMGZEBXSA-N;602.73;3.04;11685820;CHEMBL436755;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL867573/target=_blank>CHEMBL867573</a>;;-4.46;Ekegren JK, Unge T, Safa MZ, Wallberg H, Samuelsson B, Hallberg A.: A new class of HIV-1 protease inhibitors containing a tertiary alcohol in the transition-state mimicking scaffold. J Med Chem, Volume 48 (25), 2005;CACO-2;0.00003467368504525317
MM476015;MM476015;Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCC(O)C4)cc3F)cc12;HQBRJIGJLJDFHY-LJQANCHMSA-N;580.54;5.24;15950345;CHEMBL436766;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859920/target=_blank>CHEMBL859920</a>;;-5.43;Quan ML, Han Q, Fevig JM, Lam PY, Bai S, Knabb RM, Luettgen JM, Wong PC, Wexler RR.: Aminobenzisoxazoles with biaryl P4 moieties as potent, selective, and orally bioavailable factor Xa inhibitors. Bioorg Med Chem Lett, Volume 16 (7), 2006;CACO-2;0.0000037153522909717276
MM476016;MM476016;CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1;DXMUOXUECGPKKS-UHFFFAOYSA-N;564.54;5.69;23646154;CHEMBL436791;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868640/target=_blank>CHEMBL868640</a>;;-5.05;Pinto DJ, Orwat MJ, Quan ML, Han Q, Galemmo RA, Amparo E, Wells B, Ellis C, He MY, Alexander RS, Rossi KA, Smallwood A, Wong PC, Luettgen JM, Rendina AR, Knabb RM, Mersinger L, Kettner C, Bai S, He K, Wexler RR, Lam PY.: 1-[3-Aminobenzisoxazol-5'-yl]-3-trifluoromethyl-6-[2'-(3-(R)-hydroxy-N-pyrrolidinyl)methyl-[1,1']-biphen-4-yl]-1,4,5,6-tetrahydropyrazolo-[3,4-c]-pyridin-7-one (BMS-740808) a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. Bioorg Med Chem Lett, Volume 16 (15), 2006;CACO-2;0.00000891250938133746
MM476017;MM476017;Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(OCC4CC4)c3)cc2c(=O)[nH]1;JERXWDBVRYWKDD-UHFFFAOYSA-N;382.89;5.46;135444669;CHEMBL436839;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861748/target=_blank>CHEMBL861748</a>;;-5.36;Culshaw AJ, Bevan S, Christiansen M, Copp P, Davis A, Davis C, Dyson A, Dziadulewicz EK, Edwards L, Eggelte H, Fox A, Gentry C, Groarke A, Hallett A, Hart TW, Hughes GA, Knights S, Kotsonis P, Lee W, Lyothier I, McBryde A, McIntyre P, Paloumbis G, Panesar M, Patel S, Seiler MP, Yaqoob M, Zimmermann K.: Identification and biological characterization of 6-aryl-7-isopropylquinazolinones as novel TRPV1 antagonists that are effective in models of chronic pain. J Med Chem, Volume 49 (2), 2006;CACO-2;0.000004365158322401657
MM476018;MM476018;COc1cccc2sc(NC(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc12;YXMIQQYKUVRJOM-YDNXMHBPSA-N;533.64;4.47;23646693;CHEMBL437371;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902513/target=_blank>CHEMBL902513</a>;;-6;Sparks RB, Polam P, Zhu W, Crawley ML, Takvorian A, McLaughlin E, Wei M, Ala PJ, Gonneville L, Taylor N, Li Y, Wynn R, Burn TC, Liu PC, Combs AP.: Benzothiazole benzimidazole (S)-isothiazolidinone derivatives as protein tyrosine phosphatase-1B inhibitors. Bioorg Med Chem Lett, Volume 17 (3), 2007;CACO-2;0.000001
MM476021;MM476021;CCOC(=O)N1CC(NC(=O)c2ccc(-n3ccccc3=O)cc2)C(NC(=O)c2ccc(Cl)s2)C1;VCOPBIUVMSEQNG-ZWKOTPCHSA-N;514.99;2.92;24180463;CHEMBL437555;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL897896/target=_blank>CHEMBL897896</a>;;-5.6;Qiao JX, Wang TC, Wang GZ, Cheney DL, He K, Rendina AR, Xin B, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Enantiopure five-membered cyclicdiamine derivatives as potent and selective inhibitors of factor Xa. Improving in vitro metabolic stability via core modifications. Bioorg Med Chem Lett, Volume 17 (18), 2007;CACO-2;0.0000025118864315095823
MM476025;MM476025;NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O;GKZKTNFBMYFGNV-JVVMDBNWSA-N;711.82;0.44;44456913;CHEMBL438200;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932308/target=_blank>CHEMBL932308</a>;;-4.92;Hess S, Linde Y, Ovadia O, Safrai E, Shalev DE, Swed A, Halbfinger E, Lapidot T, Winkler I, Gabinet Y, Faier A, Yarden D, Xiang Z, Portillo FP, Haskell-Luevano C, Gilon C, Hoffman A.: Backbone cyclic peptidomimetic melanocortin-4 receptor agonist as a novel orally administrated drug lead for treating obesity. J Med Chem, Volume 51 (4), 2008;CACO-2;0.000012022644346174132
MM476029;MM476029;COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1;WEKJJVKHRKQPFJ-HHHXNRCGSA-N;575.67;3.96;23635626;CHEMBL439214;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.8;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000001584893192461114
MM476032;MM476032;O=C(O)c1ccc(Cn2cnc3ccccc32)cc1;KLIANJXCGMBICV-UHFFFAOYSA-N;252.27;2.78;2735444;CHEMBL439834;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619363/target=_blank>CHEMBL619363</a>;;-5.5;Fichert T, Yazdanian M, Proudfoot JR.: A structure-permeability study of small drug-like molecules. Bioorg Med Chem Lett, Volume 13 (4), 2003;CACO-2;0.000003162277660168379
MM476035;MM476035;CN(C)Cc1nccn1-c1ccc(CC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1;VQBNZDYHKWNFIA-UHFFFAOYSA-N;509.49;4.29;44446642;CHEMBL442292;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927724/target=_blank>CHEMBL927724</a>;;-4.62;Varnes JG, Wacker DA, Pinto DJ, Orwat MJ, Theroff JP, Wells B, Galemo RA, Luettgen JM, Knabb RM, Bai S, He K, Lam PY, Wexler RR.: Structure-activity relationship and pharmacokinetic profile of 5-ketopyrazole factor Xa inhibitors. Bioorg Med Chem Lett, Volume 18 (2), 2008;CACO-2;0.0000239883291901949
MM476038;MM476038;COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCCC4)cc2)CC3)cc1;AZWOHKZXJMIDFB-UHFFFAOYSA-N;521.62;4.45;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL900671/target=_blank>CHEMBL900671</a>;;-5.46;Pinto DJ, Orwat MJ, Koch S, Rossi KA, Alexander RS, Smallwood A, Wong PC, Rendina AR, Luettgen JM, Knabb RM, He K, Xin B, Wexler RR, Lam PY.: Discovery of 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (apixaban, BMS-562247), a highly potent, selective, efficacious, and orally bioavailable inhibitor of blood coagulation factor Xa. J Med Chem, Volume 50 (22), 2007;CACO-2;0.000003467368504525317
MM476043;MM476043;CC(O)c1ncc(C(O)C(O)C(O)CO)[nH]1;LJCNCJMBPIMJMH-NPPIPOFDSA-N;232.24;-1.79;44185979;CHEMBL444684;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.39;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000004073802778041131
MM476045;MM476045;Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1;PYSZDOCTWCNJRK-UHFFFAOYSA-N;467.41;4.36;10183471;CHEMBL445391;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL838209/target=_blank>CHEMBL838209</a>;;-6.09;Quan ML, Lam PY, Han Q, Pinto DJ, He MY, Li R, Ellis CD, Clark CG, Teleha CA, Sun JH, Alexander RS, Bai S, Luettgen JM, Knabb RM, Wong PC, Wexler RR.: Discovery of 1-(3'-aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-[2-fluoro-4- [(2'-dimethylaminomethyl)imidazol-1-yl]phenyl]-1H-pyrazole-5-carboxyamide hydrochloride (razaxaban), a highly potent, selective, and orally bioavailable factor Xa inhibitor. J Med Chem, Volume 48 (6), 2005;CACO-2;0.0000008128305161640995
MM476048;MM476048;CC(=O)c1nc(C(O)C(O)C(O)CO)c(C)[nH]1;IIJRMVGGYOQAMM-FTLITQJKSA-N;244.25;-1.33;24753967;CHEMBL446257;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.03;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000009332543007969906
MM476051;MM476051;CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21;HNUBQVDSGLPJTB-UHFFFAOYSA-N;374.45;3.48;18334739;CHEMBL446708;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.77;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.00001698243652461746
MM476054;MM476054;Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N;HQSBCDPYXDGTCL-UHFFFAOYSA-N;321.34;2;21874557;CHEMBL447664;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022274/target=_blank>CHEMBL1022274</a>;;-4.96;Gillespie RJ, Bamford SJ, Botting R, Comer M, Denny S, Gaur S, Griffin M, Jordan AM, Knight AR, Lerpiniere J, Leonardi S, Lightowler S, McAteer S, Merrett A, Misra A, Padfield A, Reece M, Saadi M, Selwood DL, Stratton GC, Surry D, Todd R, Tong X, Ruston V, Upton R, Weiss SM.: Antagonists of the human A(2A) adenosine receptor. 4. Design, synthesis, and preclinical evaluation of 7-aryltriazolo[4,5-d]pyrimidines. J Med Chem, Volume 52 (1), 2009;CACO-2;0.000010964781961431852
MM476059;MM476059;CC(=O)c1nc([C@H](O)[C@@H](O)[C@@H](O)CO)c[nH]1;CQSIXFHVGKMLGQ-FXQIFTODSA-N;230.22;-1.64;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.88;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000013182567385564074
MM476061;MM476061;CCc1[nH]c(C(C)=O)nc1C(O)C(O)C(O)CO;JSSFRSCXEWEKBV-SZEHBUNVSA-N;258.27;-1.08;44185925;CHEMBL451653;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.1;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000007943282347242822
MM476064;MM476064;CCCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C(C)(C)N;;603.74;2.94;25129107;CHEMBL453734;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027425/target=_blank>CHEMBL1027425</a>;;-5.82;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.0000015135612484362072
MM476064;MM476064;CCCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C(C)(C)N;;603.74;2.94;25129107;CHEMBL453734;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027426/target=_blank>CHEMBL1027426</a>;;-4.84;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.00001445439770745928
MM476066;MM476066;C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O;QBUVFDKTZJNUPP-BBROENKCSA-N;582.66;4.81;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975052/target=_blank>CHEMBL975052</a>;;-6;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000001
MM476066;MM476066;C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O;QBUVFDKTZJNUPP-BBROENKCSA-N;582.66;4.81;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975053/target=_blank>CHEMBL975053</a>;;-5.43;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0000037153522909717276
MM476072;MM476072;Oc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1;PKHBRBMFZXTMIS-UHFFFAOYSA-N;268.34;4.49;25093386;CHEMBL457323;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-4.66;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.00002187761623949552
MM476073;MM476073;COCC1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1;FGADYIBOWLXZLA-CQSZACIVSA-N;344.42;1.85;24812771;CHEMBL458224;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987761/target=_blank>CHEMBL987761</a>;;-4.15;Lanier MC, Moorjani M, Luo Z, Chen Y, Lin E, Tellew JE, Zhang X, Williams JP, Gross RS, Lechner SM, Markison S, Joswig T, Kargo W, Piercey J, Santos M, Malany S, Zhao M, Petroski R, Crespo MI, DĂ­az JL, Saunders J, Wen J, O'Brien Z, Jalali K, Madan A, Slee DH.: N-[6-amino-2-(heteroaryl)pyrimidin-4-yl]acetamides as A2A receptor antagonists with improved drug like properties and in vivo efficacy. J Med Chem, Volume 52 (3), 2009;CACO-2;0.00007079457843841373
MM476074;MM476074;CCCCC(COC(=O)C(C)(C)C)NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(C)(O)C1O)Oc1ccccc1;QEDHMQRMCWZHDI-DDBBNYBPSA-N;596.62;2.78;44564764;CHEMBL458518;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021283/target=_blank>CHEMBL1021283</a>;;-5.85;Donghi M, Attenni B, Gardelli C, Marco AD, Fiore F, Giuliano C, Laufer R, Leone JF, Pucci V, Rowley M, Narjes F.: Synthesis and evaluation of novel phosphoramidate prodrugs of 2'-methyl cytidine as inhibitors of hepatitis C virus NS5B polymerase. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.0000014125375446227554
MM476075;MM476075;Oc1ccc(-c2cnc(-c3cccc(O)c3)s2)cc1;WBUPCNHALRFMCB-UHFFFAOYSA-N;269.33;3.89;25093373;CHEMBL458727;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-5.11;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.00000776247116628691
MM476076;MM476076;COc1cc(Nc2nc(NC3CCCCC3N)n3cc(-c4ccccc4)nc3c2C(N)=O)cc(OC)c1;UCDYGVBDFHZXEE-RTWAWAEBSA-N;501.59;3.94;10028975;CHEMBL459147;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL992586/target=_blank>CHEMBL992586</a>;;-6.37;Hirabayashi A, Mukaiyama H, Kobayashi H, Shiohara H, Nakayama S, Ozawa M, Tsuji E, Miyazawa K, Misawa K, Ohnota H, Isaji M.: Structure-activity relationship studies of imidazo[1,2-c]pyrimidine derivatives as potent and orally effective Syk family kinases inhibitors. Bioorg Med Chem, Volume 16 (20), 2008;CACO-2;0.00000042657951880159254
MM476077;MM476077;Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12;VWELCPLMPPEKOL-UHFFFAOYSA-N;512.03;4.73;135441202;CHEMBL459729;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL980918/target=_blank>CHEMBL980918</a>;;-4.96;Velaparthi U, Wittman M, Liu P, Carboni JM, Lee FY, Attar R, Balimane P, Clarke W, Sinz MW, Hurlburt W, Patel K, Discenza L, Kim S, Gottardis M, Greer A, Li A, Saulnier M, Yang Z, Zimmermann K, Trainor G, Vyas D.: Discovery and evaluation of 4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-3-(6-(1-(3-fluoropropyl)piperidin-4-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one (BMS-695735), an orally efficacious inhibitor of insulin-like growth factor-1 receptor kinase with broad spectrum in vivo antitumor activity. J Med Chem, Volume 51 (19), 2008;CACO-2;0.000010964781961431852
MM476084;MM476084;COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CN(C)C)CC4)cc2)CC3)cc1;;484.52;4.7;10345230;CHEMBL461297;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946434/target=_blank>CHEMBL946434</a>;;-5.07;Qiao JX, Cheney DL, Alexander RS, Smallwood AM, King SR, He K, Rendina AR, Luettgen JM, Knabb RM, Wexler RR, Lam PY.: Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa. Bioorg Med Chem Lett, Volume 18 (14), 2008;CACO-2;0.00000851138038202376
MM476086;MM476086;C=CCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(N)Cc1ccc(F)cc1;;516.62;2.82;9849434;CHEMBL462044;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027425/target=_blank>CHEMBL1027425</a>;;-5.19;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.000006456542290346549
MM476086;MM476086;C=CCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(N)Cc1ccc(F)cc1;;516.62;2.82;9849434;CHEMBL462044;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1027426/target=_blank>CHEMBL1027426</a>;;-4.82;Tian X, Switzer AG, Derose SA, Mishra RK, Solinsky MG, Mumin RN, Ebetino FH, Jayasinghe LR, Webster ME, Colson AO, Crossdoersen D, Pinney BB, Farmer JA, Dowty ME, Obringer CM, Cruze CA, Burklow ML, Suchanek PM, Dong L, Dirr MK, Sheldon RJ, Wos JA.: Discovery of orally bioavailable 1,3,4-trisubstituted 2-oxopiperazine-based melanocortin-4 receptor agonists as potential antiobesity agents. J Med Chem, Volume 51 (19), 2008;CACO-2;0.000015135612484362071
MM476087;MM476087;Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1;JECPEAXUEYTRPA-UHFFFAOYSA-N;268.34;4.49;25093389;CHEMBL462513;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-4.84;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.00001445439770745928
MM476088;MM476088;O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1;QHDHUEIPKWBLKG-UHFFFAOYSA-N;480.44;4.53;15950335;CHEMBL465957;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL959265/target=_blank>CHEMBL959265</a>;;-5.35;Munchhof MJ, Antipas AS, Blumberg LC, Brissette WH, Brown MF, Casavant JM, Doty JL, Driscoll J, Harris TM, Wolf-Gouveia LA, Jones CS, Li Q, Linde RG, Lira PD, Marfat A, McElroy E, Mitton-Fry M, McCurdy SP, Reiter LA, Ripp SL, Shavnya A, Thomasco LM, Trevena KA.: The identification of orally bioavailable thrombopoietin agonists. Bioorg Med Chem Lett, Volume 19 (5), 2009;CACO-2;0.000004466835921509635
MM476094;MM476094;COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(Cl)cc2C(NC(=O)C(C)N)C(C)C)CC1;BGNHNMCZDLGXJG-UDCNLSRBSA-N;549.54;4.69;44577093;CHEMBL467587;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.52;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000030199517204020193
MM476095;MM476095;CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(Cl)cc2C(NC(=O)CCN(C)C)C(C)C)CC1;FISNMOAZOFAUNZ-PIKZIKFNSA-N;547.57;5.29;44577094;CHEMBL467588;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.05;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.00000891250938133746
MM476096;MM476096;CNCC(=O)NC(c1cccc(F)c1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1)C(C)C;DJUMIBAWSMGVLY-CLOONOSVSA-N;503.06;4.04;44577090;CHEMBL467771;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-6;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.000001
MM476097;MM476097;CNCC(=O)NC(c1cccc(F)c1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2OC)CC1)C(C)C;IPSFANQKYGITFT-BCHFMIIMSA-N;533.09;4.05;44577091;CHEMBL467772;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.7;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000019952623149688787
MM476098;MM476098;Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1;FGGSNQOBRJVAKL-UHFFFAOYSA-N;325.44;4.03;447962;CHEMBL46817;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120038/target=_blank>CHEMBL1120038</a>;;-4.31;Wang S, Midgley CA, ScaĂ«rou F, Grabarek JB, Griffiths G, Jackson W, Kontopidis G, McClue SJ, McInnes C, Meades C, Mezna M, Plater A, Stuart I, Thomas MP, Wood G, Clarke RG, Blake DG, Zheleva DI, Lane DP, Jackson RC, Glover DM, Fischer PM.: Discovery of N-phenyl-4-(thiazol-5-yl)pyrimidin-2-amine aurora kinase inhibitors. J Med Chem, Volume 53 (11), 2010;CACO-2;0.00004897788193684466
MM476099;MM476099;CNCCNC(c1cccc(F)c1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2)CC1)C(C)C;UPPWDLKGVZSHCS-NLFFAJNJSA-N;489.08;4.51;44577089;CHEMBL468579;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-6.4;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000003981071705534969
MM476100;MM476100;COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2ccc(Cl)cc2C(NC(=O)C2CNC2)C(C)C)CC1;WKJNPGWIMYANRU-WINIVTDRSA-N;561.55;4.56;44577095;CHEMBL468636;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-6.52;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000003019951720402019
MM476110;MM476110;O=C(O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc4c3nc3n4CCCN3)ccc2C1=O;MLCFOKYQRPBDTP-UHFFFAOYSA-N;526.55;4.59;135983770;CHEMBL471675;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1029032/target=_blank>CHEMBL1029032</a>;;-5.05;Letourneau JJ, Liu J, Ohlmeyer MH, Riviello C, Rong Y, Li H, Appell KC, Bansal S, Jacob B, Wong A, Webb ML.: Synthesis and initial evaluation of novel, non-peptidic antagonists of the alpha(v)-integrins alpha(v)beta(3) and alpha(v)beta(5). Bioorg Med Chem Lett, Volume 19 (2), 2009;CACO-2;0.00000891250938133746
MM476117;MM476117;COc1cc(Nc2nc(NC3CCCCC3N)n3ncnc3c2C(N)=O)cc(OC)c1;RVIMFNLCTIXVKN-CABCVRRESA-N;426.48;1.67;44589022;CHEMBL475575;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL992586/target=_blank>CHEMBL992586</a>;;-6.48;Hirabayashi A, Mukaiyama H, Kobayashi H, Shiohara H, Nakayama S, Ozawa M, Tsuji E, Miyazawa K, Misawa K, Ohnota H, Isaji M.: Structure-activity relationship studies of imidazo[1,2-c]pyrimidine derivatives as potent and orally effective Syk family kinases inhibitors. Bioorg Med Chem, Volume 16 (20), 2008;CACO-2;0.0000003311311214825908
MM476118;MM476118;COc1cc(Nc2nc(NC3CCCCC3N)n3cnnc3c2C(N)=O)cc(OC)c1;JMJSTGZRLYHCCI-CABCVRRESA-N;426.48;1.67;44589002;CHEMBL475609;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL992586/target=_blank>CHEMBL992586</a>;;-8;Hirabayashi A, Mukaiyama H, Kobayashi H, Shiohara H, Nakayama S, Ozawa M, Tsuji E, Miyazawa K, Misawa K, Ohnota H, Isaji M.: Structure-activity relationship studies of imidazo[1,2-c]pyrimidine derivatives as potent and orally effective Syk family kinases inhibitors. Bioorg Med Chem, Volume 16 (20), 2008;CACO-2;0.00000001
MM476119;MM476119;CC(=O)c1cccc(C(O)C(O)C(O)CO)n1;XBHMEEKJDROEIF-GMTAPVOTSA-N;241.24;-0.97;44185921;CHEMBL475689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.87;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000013489628825916533
MM476122;MM476122;CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(N3CCCC3)nn(CCC3CC3)c1=O)N2;KMOJGDJFMHWZFM-UHFFFAOYSA-N;522.61;1.28;135886386;CHEMBL476559;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.66;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000002187761623949552
MM476125;MM476125;CC(C)(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;DHEWIAANKVYIMN-UHFFFAOYSA-N;538.65;1.92;135886385;CHEMBL477178;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.43;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000003715352290971728
MM476126;MM476126;CC(C)CCn1nc(N(C)C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;HQJVPSGXTRMVJB-UHFFFAOYSA-N;526.64;1.77;135871036;CHEMBL477798;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.11;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000007762471166286911
MM476128;MM476128;CC(C)CCn1nc(N2CCOCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;CSQSOLBGPHWFDY-UHFFFAOYSA-N;540.62;0.76;135923018;CHEMBL478019;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-7.68;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.000000020892961308540408
MM476129;MM476129;O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1;SDUAWRFBHRAFBM-UHFFFAOYSA-N;479.4;4.17;11420211;CHEMBL482834;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL990797/target=_blank>CHEMBL990797</a>;;-4.55;Brown BS, Keddy R, Zheng GZ, Schmidt RG, Koenig JR, McDonald HA, Bianchi BR, Honore P, Jarvis MF, Surowy CS, Polakowski JS, Marsh KC, Faltynek CR, Lee CH.: Tetrahydropyridine-4-carboxamides as novel, potent transient receptor potential vanilloid 1 (TRPV1) antagonists. Bioorg Med Chem, Volume 16 (18), 2008;CACO-2;0.00002818382931264455
MM476130;MM476130;Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1;GPSZYOIFQZPWEJ-UHFFFAOYSA-N;368.47;3.07;6420138;CHEMBL482967;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120038/target=_blank>CHEMBL1120038</a>;;-4.33;Wang S, Midgley CA, ScaĂ«rou F, Grabarek JB, Griffiths G, Jackson W, Kontopidis G, McClue SJ, McInnes C, Meades C, Mezna M, Plater A, Stuart I, Thomas MP, Wood G, Clarke RG, Blake DG, Zheleva DI, Lane DP, Jackson RC, Glover DM, Fischer PM.: Discovery of N-phenyl-4-(thiazol-5-yl)pyrimidin-2-amine aurora kinase inhibitors. J Med Chem, Volume 53 (11), 2010;CACO-2;0.00004677351412871981
MM476131;MM476131;OCC(O)C(O)C(O)c1cnc(-c2cocn2)[nH]1;GXYOUTDQUGPHGF-IWSPIJDZSA-N;255.23;-1.19;44186043;CHEMBL483880;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-6.05;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.0000008912509381337459
MM476132;MM476132;OC[C@@H](O)[C@@H](O)[C@H](O)c1c[nH]c(-c2nc[nH]n2)n1;FQCLVDRYEUMURT-FSDSQADBSA-N;255.23;-2.06;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-6;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000001
MM476134;MM476134;CN(C)C(=O)c1ncc(C(O)C(O)C(O)CO)[nH]1;PCVMKBXIOOPECB-BWZBUEFSSA-N;259.26;-2.14;44185982;CHEMBL484480;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.00001
MM476135;MM476135;Cc1scnc1-c1ncc(C(O)C(O)C(O)CO)[nH]1;KHBNEDHJPGHGMQ-SZEHBUNVSA-N;285.33;-0.41;44186041;CHEMBL484690;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.31;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000004897788193684467
MM476136;MM476136;COc1cc(Nc2nc(NC3CCCCC3N)n3ccnc3c2C(N)=O)cc(OC)c1;DVAXQAPODFQWRX-CVEARBPZSA-N;425.49;2.27;44589001;CHEMBL485204;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL992586/target=_blank>CHEMBL992586</a>;;-5.48;Hirabayashi A, Mukaiyama H, Kobayashi H, Shiohara H, Nakayama S, Ozawa M, Tsuji E, Miyazawa K, Misawa K, Ohnota H, Isaji M.: Structure-activity relationship studies of imidazo[1,2-c]pyrimidine derivatives as potent and orally effective Syk family kinases inhibitors. Bioorg Med Chem, Volume 16 (20), 2008;CACO-2;0.0000033113112148259077
MM476140;MM476140;COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl;YZMXAIKXCRWLSJ-UHFFFAOYSA-N;430.89;3.41;24810103;CHEMBL488265;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963854/target=_blank>CHEMBL963854</a>;;-4.76;Kim YH, Choi H, Lee J, Hwang IC, Moon SK, Kim SJ, Lee HW, Im DS, Lee SS, Ahn SK, Kim SW, Han CK, Yoon JH, Lee KJ, Choi NS.: Quinazolines as potent and highly selective PDE5 inhibitors as potential therapeutics for male erectile dysfunction. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.000017378008287493764
MM476141;MM476141;CC(=O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1;CQSIXFHVGKMLGQ-BWZBUEFSSA-N;230.22;-1.64;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.96;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000010964781961431852
MM476142;MM476142;CC(=O)c1ncc(C(O)C(O)C(O)CO)s1;DDYLLKRDNVSZQV-LPBLVHEISA-N;247.27;-0.91;10198793;CHEMBL488545;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.86;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000013803842646028839
MM476143;MM476143;Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1;QWBAQAYKEITCRE-UHFFFAOYSA-N;253.26;3.42;24857878;CHEMBL488752;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL958063/target=_blank>CHEMBL958063</a>;;-5.1;Bey E, Marchais-Oberwinkler S, Kruchten P, Frotscher M, Werth R, Oster A, AlgĂĽl O, Neugebauer A, Hartmann RW.: Design, synthesis and biological evaluation of bis(hydroxyphenyl) azoles as potent and selective non-steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) for the treatment of estrogen-dependent diseases. Bioorg Med Chem, Volume 16 (12), 2008;CACO-2;0.000007943282347242822
MM476145;MM476145;CC(=O)c1ncc(C(O)C(O)C(O)C(=O)N(C)C)[nH]1;RFGKBXTYQMUSJY-VGMNWLOBSA-N;271.27;-1.54;44186113;CHEMBL490462;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.99;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000010232929922807536
MM476146;MM476146;CC(=O)c1ncc(C(O)C(O)C(O)CO)[nH]1;CQSIXFHVGKMLGQ-PRJMDXOYSA-N;230.22;-1.64;10633205;CHEMBL490657;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.00001
MM476147;MM476147;OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F;CMOJRCASVGGDKQ-GGAORHGYSA-N;565.43;7.57;44591717;CHEMBL490868;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1010552/target=_blank>CHEMBL1010552</a>;;-5.33;Rano TA, Sieber-McMaster E, Pelton PD, Yang M, Demarest KT, Kuo GH.: Design and synthesis of potent inhibitors of cholesteryl ester transfer protein (CETP) exploiting a 1,2,3,4-tetrahydroquinoline platform. Bioorg Med Chem Lett, Volume 19 (9), 2009;CACO-2;0.000004677351412871981
MM476150;MM476150;O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(F)c12;IWOHGNFDYTXSAA-UHFFFAOYSA-N;397.38;2.61;506241;CHEMBL494225;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL956793/target=_blank>CHEMBL956793</a>;;-4.66;Meanwell NA, Wallace OB, Fang H, Wang H, Deshpande M, Wang T, Yin Z, Zhang Z, Pearce BC, James J, Yeung KS, Qiu Z, Kim Wright JJ, Yang Z, Zadjura L, Tweedie DL, Yeola S, Zhao F, Ranadive S, Robinson BA, Gong YF, Wang HG, Spicer TP, Blair WS, Shi PY, Colonno RJ, Lin PF.: Inhibitors of HIV-1 attachment. Part 2: An initial survey of indole substitution patterns. Bioorg Med Chem Lett, Volume 19 (7), 2009;CACO-2;0.00002187761623949552
MM476154;MM476154;CN(c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1;NZPSTYAGNIOCBZ-UHFFFAOYSA-N;461.85;3.29;42601437;CHEMBL495196;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL960898/target=_blank>CHEMBL960898</a>;;-4.55;Swahn BM, Macsari I, Viklund J, Ohberg L, SjĂ¶din J, Neelissen J, Lindquist J.: Liver X receptor agonists with selectivity for LXRbeta N-aryl-3,3,3-trifluoro-2-hydroxy-2-methylpropionamides. Bioorg Med Chem Lett, Volume 19 (7), 2009;CACO-2;0.00002818382931264455
MM476160;MM476160;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(F)cc1;UQCRWUKAPCLLPC-UHFFFAOYSA-N;448.48;4.09;54735541;CHEMBL497007;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008281/target=_blank>CHEMBL1008281</a>;;-5.36;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000004365158322401657
MM476161;MM476161;Cc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1;AVEUJPSFVWFQTK-UHFFFAOYSA-N;422.51;4.01;54735535;CHEMBL497038;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008281/target=_blank>CHEMBL1008281</a>;;-5.03;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000009332543007969906
MM476166;MM476166;O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1;;426.47;3.84;54735533;CHEMBL497422;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008281/target=_blank>CHEMBL1008281</a>;;-5.19;Hendricks RT, Fell JB, Blake JF, Fischer JP, Robinson JE, Spencer SR, Stengel PJ, Bernacki AL, Leveque VJ, Le Pogam S, Rajyaguru S, Najera I, Josey JA, Harris JR, Swallow S.: Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.000006456542290346549
MM476168;MM476168;CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(F)cccc2C(NC(=O)CCN(C)C)C(C)C)CC1;ROSDSGGMKIYLIM-ZBLYBZFDSA-N;531.12;4.77;44577060;CHEMBL497746;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.00001
MM476169;MM476169;CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(Cl)cc2C(NC(=O)C2CN(C)C2)C(C)C)CC1;SYIWIZYUJLMOJX-HRFSGMKKSA-N;545.56;4.9;44577063;CHEMBL498150;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.7;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000019952623149688787
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;MM00573;CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1;BLJRIMJGRPQVNF-UHFFFAOYSA-N;316.43;0.5;33624;CHEMBL499;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.89;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.000012882495516931348
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.44;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000363078054770101
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-4.26;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00005495408738576248
MM476177;MM476177;CC(F)(F)c1ncc(C(O)C(O)C(O)CO)[nH]1;ZDWVFXNHLJHSPG-FSDSQADBSA-N;252.22;-0.73;44138147;CHEMBL501052;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.95;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.00001122018454301963
MM476179;MM476179;C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O;BPYKTIZUTYGOLE-IFADSCNNSA-N;584.67;4.53;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975052/target=_blank>CHEMBL975052</a>;;-7.7;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000000019952623149688786
MM476179;MM476179;C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O;BPYKTIZUTYGOLE-IFADSCNNSA-N;584.67;4.53;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975053/target=_blank>CHEMBL975053</a>;;-5.98;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0000010471285480508985
MM476181;MM476181;COC(=O)C=CCNC(=O)CN1C(=O)C(COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21;WFLUSHRKBAULOF-KGUVVTLUSA-N;643.02;5.01;44572423;CHEMBL501901;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015280/target=_blank>CHEMBL1015280</a>;;-5.42;Ettari R, Micale N, Schirmeister T, Gelhaus C, Leippe M, Nizi E, Di Francesco ME, Grasso S, ZappalĂ  M.: Novel peptidomimetics containing a vinyl ester moiety as highly potent and selective falcipain-2 inhibitors. J Med Chem, Volume 52 (7), 2009;CACO-2;0.000003801893963205613
MM476182;MM476182;CC(=O)NN=C(C)c1ncc(C(O)C(O)C(O)CO)[nH]1;PKLZIULWTVXTRG-PFVSEMTCSA-N;286.29;-1.98;135950192;CHEMBL502080;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.05;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.00000891250938133746
MM476185;MM476185;Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1;OKAPKQMESLLPQL-UHFFFAOYSA-N;262.31;4.43;21257907;CHEMBL502908;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-4.9;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.000012589254117941661
MM476187;MM476187;COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(c3ccccc3)N(C)CCCC(=O)O)c2=O)c1F;SSTWFLYMZFXJLL-SANMLTNESA-N;645.63;5.88;25156942;CHEMBL503705;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008937/target=_blank>CHEMBL1008937</a>;;-5.12;Chen C, Wu D, Guo Z, Xie Q, Reinhart GJ, Madan A, Wen J, Chen T, Huang CQ, Chen M, Chen Y, Tucci FC, Rowbottom M, Pontillo J, Zhu YF, Wade W, Saunders J, Bozigian H, Struthers RS.: Discovery of sodium R-(+)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor. J Med Chem, Volume 51 (23), 2008;CACO-2;0.000007585775750291836
MM476188;MM476188;C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)O)c(CCC(=O)NCCS(=O)(=O)O)c2C)NC1=O;IVYBPZIDQLNIHQ-VYTBREFCSA-N;798.94;2.37;13828200;CHEMBL504880;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975052/target=_blank>CHEMBL975052</a>;;-6.41;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.0000003890451449942805
MM476188;MM476188;C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)O)c(CCC(=O)NCCS(=O)(=O)O)c2C)NC1=O;IVYBPZIDQLNIHQ-VYTBREFCSA-N;798.94;2.37;13828200;CHEMBL504880;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL975053/target=_blank>CHEMBL975053</a>;;-5.45;Bulmer AC, Blanchfield JT, Coombes JS, Toth I.: In vitro permeability and metabolic stability of bile pigments and the effects of hydrophilic and lipophilic modification of biliverdin. Bioorg Med Chem, Volume 16 (7), 2008;CACO-2;0.000003548133892335753
MM476195;MM476195;Cc1nc(-c2ncc(C(O)C(O)C(O)CO)[nH]2)cs1;WDQBAYNAZJDXIL-OPRDCNLKSA-N;285.33;-0.41;25050315;CHEMBL506857;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.7;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000019952623149688786
MM476196;MM476196;COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F;AXGALHYEZXVPRS-VWLOTQADSA-N;581.59;4.66;25156400;CHEMBL506877;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1008937/target=_blank>CHEMBL1008937</a>;;-6.4;Chen C, Wu D, Guo Z, Xie Q, Reinhart GJ, Madan A, Wen J, Chen T, Huang CQ, Chen M, Chen Y, Tucci FC, Rowbottom M, Pontillo J, Zhu YF, Wade W, Saunders J, Bozigian H, Struthers RS.: Discovery of sodium R-(+)-4-{2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (elagolix), a potent and orally available nonpeptide antagonist of the human gonadotropin-releasing hormone receptor. J Med Chem, Volume 51 (23), 2008;CACO-2;0.0000003981071705534969
MM476199;MM476199;O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F;SUDAHWBOROXANE-SECBINFHSA-N;482.2;2.47;9826528;CHEMBL507361;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963135/target=_blank>CHEMBL963135</a>;;-4.14;Barrett SD, Bridges AJ, Dudley DT, Saltiel AR, Fergus JH, Flamme CM, Delaney AM, Kaufman M, LePage S, Leopold WR, Przybranowski SA, Sebolt-Leopold J, Van Becelaere K, Doherty AM, Kennedy RM, Marston D, Howard WA, Smith Y, Warmus JS, Tecle H.: The discovery of the benzhydroxamate MEK inhibitors CI-1040 and PD 0325901. Bioorg Med Chem Lett, Volume 18 (24), 2008;CACO-2;0.00007244359600749906
MM476203;MM476203;c1csc(C23CNCC2C3)c1;DMILNTFRFSJCOO-VXNVDRBHSA-N;165.26;1.61;44561209;CHEMBL508156;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946405/target=_blank>CHEMBL946405</a>;;-4.75;Zhang M, Jovic F, Vickers T, Dyck B, Tamiya J, Grey J, Tran JA, Fleck BA, Pick R, Foster AC, Chen C.: Studies on the structure-activity relationship of bicifadine analogs as monoamine transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (13), 2008;CACO-2;0.00001778279410038923
MM476206;MM476206;N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1;;521.64;2.14;445157;CHEMBL51173;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL655613/target=_blank>CHEMBL655613</a>;;-6.4;Rewinkel JB, Lucas H, van Galen PJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: 1-Aminoisoquinoline as benzamidine isoster in the design and synthesis of orally active thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (5), 1999;CACO-2;0.0000003981071705534969
MM476206;MM476206;N=C(N)c1ccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1;;521.64;2.14;445157;CHEMBL51173;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-6.4;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.0000003981071705534969
MM476212;MM476212;CC(C)CCn1nc(N2CCCC2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O;QUWPELVBLLLYGL-UHFFFAOYSA-N;524.63;1.34;135566439;CHEMBL515012;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.49;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000003235936569296281
MM476215;MM476215;CCN(CC)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O;YXHWNTRXNUQAEO-UHFFFAOYSA-N;526.64;1.77;135923019;CHEMBL515943;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.52;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.0000003019951720402019
MM476218;MM476218;CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O;ZRCJUEIDUCSFEC-UHFFFAOYSA-N;526.64;1.77;135923020;CHEMBL518444;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL983545/target=_blank>CHEMBL983545</a>;;-6.92;Dragovich PS, Blazel JK, Ellis DA, Han Q, Kamran R, Kissinger CR, LeBrun LA, Li LS, Murphy DE, Noble M, Patel RA, Ruebsam F, Sergeeva MV, Shah AM, Showalter RE, Tran CV, Tsan M, Webber SE, Kirkovsky L, Zhou Y.: Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg Med Chem Lett, Volume 18 (20), 2008;CACO-2;0.00000012022644346174132
MM476219;MM476219;Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O;KIZKDBLDDHZHRV-UHFFFAOYSA-N;394.79;4;11372828;CHEMBL518958;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL946736/target=_blank>CHEMBL946736</a>;;-4.72;Elworthy TR, Dunn JP, Hogg JH, Lam G, Saito YD, Silva TM, Stefanidis D, Woroniecki W, Zhornisky E, Zhou AS, Klumpp K.: Orally bioavailable prodrugs of a BCS class 2 molecule, an inhibitor of HIV-1 reverse transcriptase. Bioorg Med Chem Lett, Volume 18 (24), 2008;CACO-2;0.000019054607179632484
MM476220;MM476220;OCC(O)C(O)C(O)c1cnc(-c2ncn(Cc3ccccc3)n2)[nH]1;BBNRKROQKWHULU-MGPQQGTHSA-N;345.36;-0.54;135924050;CHEMBL519499;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.29;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000005128613839913648
MM476221;MM476221;OCC(O)C(O)C(O)c1cnc(-c2ncc[nH]2)[nH]1;VNNRJKXUNVVHEK-BWZBUEFSSA-N;254.25;-1.45;25050317;CHEMBL520987;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-4.59;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000025703957827688645
Ibuprofen;MM00045;CC(C)Cc1ccc(C(C)C(=O)O)cc1;HEFNNWSXXWATRW-UHFFFAOYSA-N;206.29;3.07;3672;CHEMBL521;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638187/target=_blank>CHEMBL638187</a>;;-4.7;Wohnsland F, Faller B.: High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes. J Med Chem, Volume 44 (6), 2001;CACO-2;0.000019952623149688786
MM476222;MM476222;CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC;OXGSPQPAZQTQCO-UHFFFAOYSA-N;444.92;3.8;24810195;CHEMBL521075;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963854/target=_blank>CHEMBL963854</a>;;-4.33;Kim YH, Choi H, Lee J, Hwang IC, Moon SK, Kim SJ, Lee HW, Im DS, Lee SS, Ahn SK, Kim SW, Han CK, Yoon JH, Lee KJ, Choi NS.: Quinazolines as potent and highly selective PDE5 inhibitors as potential therapeutics for male erectile dysfunction. Bioorg Med Chem Lett, Volume 18 (23), 2008;CACO-2;0.00004677351412871981
MM476223;MM476223;c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1;KDEPDSHXUKZUKL-UHFFFAOYSA-N;334.46;4.86;9923762;CHEMBL52160;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657440/target=_blank>CHEMBL657440</a>;;-4.85;Chai W, Breitenbucher JG, Kwok A, Li X, Wong V, Carruthers NI, Lovenberg TW, Mazur C, Wilson SJ, Axe FU, Jones TK.: Non-imidazole heterocyclic histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 13 (10), 2003;CACO-2;0.000014125375446227555
MM476224;MM476224;COc1cc(Cl)ccc1CC(C)C(=O)N1CCN(c2c(F)cccc2C(NC(=O)C2CNC2)C(C)C)CC1;XWVUILPYFRWOKA-BCHFMIIMSA-N;545.1;4.05;44577061;CHEMBL521715;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-6.7;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.00000019952623149688787
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;MM00964;O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1;AKPLHCDWDRPJGD-UHFFFAOYSA-N;270.72;3.13;2997;CHEMBL523;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.02;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00009549925860214369
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;MM00964;O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1;AKPLHCDWDRPJGD-UHFFFAOYSA-N;270.72;3.13;2997;CHEMBL523;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-3.51;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0003090295432513592
MM476225;MM476225;COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12;YONWOVYXYCIVNL-UHFFFAOYSA-N;391.43;2.34;506242;CHEMBL523864;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.37;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000004265795188015926
MM476226;MM476226;CNCC(=O)NC(c1cccc(F)c1N1CCN(C(=O)C(C)Cc2ccc(Cl)cc2Cl)CC1)C(C)C;IUHYYYUXPSCOGY-CJAUYULYSA-N;537.51;4.69;44577059;CHEMBL524443;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963797/target=_blank>CHEMBL963797</a>;;-5.7;Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D.: Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists. Bioorg Med Chem, Volume 16 (10), 2008;CACO-2;0.0000019952623149688787
MM476234;MM476234;CC(=O)c1nc(C(O)C(O)C(O)CO)cn1C;UXVOVMZBOHGDDV-IWSPIJDZSA-N;244.25;-1.63;44185922;CHEMBL529441;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952663/target=_blank>CHEMBL952663</a>;;-5.25;Bagdanoff JT, Donoviel MS, Nouraldeen A, Tarver J, Fu Q, Carlsen M, Jessop TC, Zhang H, Hazelwood J, Nguyen H, Baugh SD, Gardyan M, Terranova KM, Barbosa J, Yan J, Bednarz M, Layek S, Courtney LF, Taylor J, Digeorge-Foushee AM, Gopinathan S, Bruce D, Smith T, Moran L, O'Neill E, Kramer J, Lai Z, Kimball SD, Liu Q, Sun W, Yu S, Swaffield J, Wilson A, Main A, Carson KG, Oravecz T, Augeri DJ.: Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. J Med Chem, Volume 52 (13), 2009;CACO-2;0.000005623413251903491
MM476235;MM476235;CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21;ABRIRNSRFVVIJK-KIHHCIJBSA-N;559.73;1.25;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.85;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000014125375446227555
MM476236;MM476236;CCOC(=O)N1CCN(CCCCCCCN2C3CCC2CC(NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1;ABBXOBHUMXCOGM-PKQPGRETSA-N;593.81;5.03;44248193;CHEMBL538956;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.85;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000014125375446227555
MM476237;MM476237;COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1;WPYDZJMOARSIDS-RUZDIDTESA-N;491.59;3.6;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL873566/target=_blank>CHEMBL873566</a>;;-4.89;Powell NA, Clay EH, Holsworth DD, Bryant JW, Ryan MJ, Jalaie M, Edmunds JJ.: Benzyl ether structure-activity relationships in a series of ketopiperazine-based renin inhibitors. Bioorg Med Chem Lett, Volume 15 (21), 2005;CACO-2;0.000012882495516931348
MM476238;MM476238;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCN(c3ccccc3)CC2)cc2ccccc21;OTWJCQNGXQUBEK-IFBCEJQISA-N;597.85;6.08;44248437;CHEMBL539651;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.7;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000019952623149688786
MM476239;MM476239;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCCC2C(N)=O)cc2ccccc21;WYNXEKYLFMUSEO-GFQWBHFJSA-N;549.76;4.21;44248189;CHEMBL539713;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.05;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00000891250938133746
MM476240;MM476240;CC(NC(=O)c1cc(NC(=O)CCC(O)(CCc2ccccc2)C(=O)NC(C(=O)Nc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1;ABXPXXXDZPDMFT-BIKMQQNJSA-N;755.94;5.44;44517765;CHEMBL540414;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059108/target=_blank>CHEMBL1059108</a>;;-5.92;WĂĄngsell F, Russo F, SĂ¤vmarker J, Rosenquist A, Samuelsson B, Larhed M.: Design and synthesis of BACE-1 inhibitors utilizing a tertiary hydroxyl motif as the transition state mimic. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000012022644346174132
MM476241;MM476241;CCOC(=O)N1CCN(CCCN2C3CCC2CC(NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1;YFJVXDKQWHEAPD-QEIWAGNOSA-N;537.71;3.47;44248191;CHEMBL540980;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.51;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00003090295432513592
MM476242;MM476242;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21;UTTJQYGVCBXTDB-RLPLKTQASA-N;627.9;4.52;44248922;CHEMBL540981;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.7;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.0000019952623149688787
MM476243;MM476243;CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21;ABRIRNSRFVVIJK-UEQSERJNSA-N;559.73;1.25;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.7;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000019952623149688786
Oxprenolol;MM00289;C=CCOc1ccccc1OCC(O)CNC(C)C;CEMAWMOMDPGJMB-UHFFFAOYSA-N;265.35;1.99;4631;CHEMBL546;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.21;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00006165950018614822
Oxprenolol;MM00289;C=CCOc1ccccc1OCC(O)CNC(C)C;CEMAWMOMDPGJMB-UHFFFAOYSA-N;265.35;1.99;4631;CHEMBL546;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-3.92;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00012022644346174131
MM476244;MM476244;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21;GIGBLIZJFWVMDM-BKFWDETESA-N;543.73;2.27;44248076;CHEMBL549449;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.7;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000019952623149688786
MM476245;MM476245;COCCCn1c(CN2C(=O)C(=NOC)c3ccccc32)nc2ccccc21;IKJABHMXDXQNBR-BSYVCWPDSA-N;378.43;2.97;45270211;CHEMBL549588;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.73;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000018620871366628657
MM476246;MM476246;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21;DFERKDOBDPAYJI-NUNAXRQHSA-N;466.63;3.03;44248195;CHEMBL549650;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.66;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00002187761623949552
MM476247;MM476247;CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCCF)c3ccncc32)nc2ccccc21;NFTZYCXHPRZPHC-LKUDQCMESA-N;459.5;2.1;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-6;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000001
MM476249;MM476249;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCCCC2)cc2ccccc21;JREDAYCXSVWBIJ-OUOZDZGXSA-N;520.76;5.74;44248921;CHEMBL551013;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.64;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00002290867652767775
MM476250;MM476250;O=C1C(=NOCCF)c2ccncc2N1Cc1nc2ccccc2n1CCCCO;QKRWDEGUIHPLMZ-LKUDQCMESA-N;411.44;2.44;44517736;CHEMBL551073;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.28;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000005248074602497723
MM476251;MM476251;CS(=O)(=O)c1ccc(CON=C2C(=O)N(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1;XVYAYXUMMBBMAP-KDJFERLWSA-N;532.62;3.68;23516993;CHEMBL551336;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.82;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000015135612484362071
MM476254;MM476254;COCCCn1c(CN2C(=O)C(=NOCC(N)=O)c3ccccc32)nc2ccccc21;KNXMSZSFJFSEJJ-NJNXFGOHSA-N;421.46;1.83;45270998;CHEMBL551674;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.82;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000015135612484362072
MM476255;MM476255;O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1;TVBOHVNCFNQWSW-RUZDIDTESA-N;487.58;4.24;44512617;CHEMBL551735;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1055691/target=_blank>CHEMBL1055691</a>;;-5.4;Sato I, Morihira K, Inami H, Kubota H, Morokata T, Suzuki K, Ohno K, Iura Y, Nitta A, Imaoka T, Takahashi T, Takeuchi M, Ohta M, Tsukamoto S.: Synthesis, biological evaluation, and metabolic stability of acrylamide derivatives as novel CCR3 antagonists. Bioorg Med Chem, Volume 17 (16), 2009;CACO-2;0.000003981071705534969
MM476256;MM476256;O=C1CCCCN1C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1;LUSFVKKEBIMJTI-UHFFFAOYSA-N;406.51;4.21;45270339;CHEMBL552026;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1056695/target=_blank>CHEMBL1056695</a>;;-4.91;Coon T, Moree WJ, Li B, Yu J, Zamani-Kord S, Malany S, Santos MA, Hernandez LM, Petroski RE, Sun A, Wen J, Sullivan S, Haelewyn J, Hedrick M, Hoare SJ, Bradbury MJ, Crowe PD, Beaton G.: Brain-penetrating 2-aminobenzimidazole H(1)-antihistamines for the treatment of insomnia. Bioorg Med Chem Lett, Volume 19 (15), 2009;CACO-2;0.00001230268770812381
MM476260;MM476260;COCCCn1c(CN2C(=O)C(=NOCc3ccncc3)c3ccccc32)nc2ccccc21;FUDIJDSZYDLKAI-XLVZBRSZSA-N;455.52;3.94;45271010;CHEMBL552275;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.67;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000021379620895022323
MM476262;MM476262;CON=C1C(=O)N(Cc2nc3ccccc3n2CCCCF)c2cnccc21;UMHGEVBTISKYKG-LYBHJNIJSA-N;381.41;3.08;45270201;CHEMBL552416;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.89;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000012882495516931348
MM476264;MM476264;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21;OZOUMOAFNFHRMX-PKQPGRETSA-N;615.89;4.47;44248319;CHEMBL553404;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.52;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.0000030199517204020193
MM476265;MM476265;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21;ABRIRNSRFVVIJK-ACDIJKPMSA-N;559.73;1.25;11519716;CHEMBL553405;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.72;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000019054607179632484
MM476266;MM476266;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCN(c3ccccc3)CC2)cc2ccccc21;YELQSMXPCPMVON-RHKQRFKBSA-N;541.74;4.52;44248321;CHEMBL555222;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.66;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00002187761623949552
MM476267;MM476267;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21;VFYJTXFWAIHDFH-OOSCYNTBSA-N;571.79;2.96;44248680;CHEMBL555223;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.52;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.0000030199517204020193
MM476268;MM476268;CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1;PDNVGDXATCGRSB-QHCPKHFHSA-N;570.64;2.82;45272036;CHEMBL555342;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1064900/target=_blank>CHEMBL1064900</a>;;-5.96;Parlow JJ, Burney MW, Case BL, Girard TJ, Hall KA, Harris PK, Hiebsch RR, Huff RM, Lachance RM, Mischke DA, Rapp SR, Woerndle RS, Ennis MD.: Piperazinyl glutamate pyridines as potent orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation. J Med Chem, Volume 53 (5), 2010;CACO-2;0.000001096478196143185
MM476269;MM476269;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21;XJYKGQSAARGRMU-OUOZDZGXSA-N;599.84;3.84;44248679;CHEMBL555693;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.66;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00002187761623949552
MM476270;MM476270;N#CCCCn1c(CN2C(=O)C(=NOCC(N)=O)c3ccccc32)nc2ccccc21;YVSKSGGSFYJMAZ-YYADALCUSA-N;416.44;2.09;45271852;CHEMBL556086;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.52;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000030199517204020193
MM476271;MM476271;CC(=O)OCCCCn1c(Cn2c(O)c(N=O)c3cccnc32)nc2ccccc21;UWJYOOGCMPSHPZ-LYBHJNIJSA-N;407.43;2.5;135730693;CHEMBL556646;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.92;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000012022644346174132
MM476273;MM476273;CON=C1C(=O)N(Cc2nc3ccccc3n2CCCCO)c2cnccc21;OKWZYYAHUWOXNW-FCDQGJHFSA-N;379.42;2.1;23517120;CHEMBL557322;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.01;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000009772372209558111
MM476274;MM476274;COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1;IJOLYFZBLJPKPI-UHFFFAOYSA-N;440.43;4.95;25165471;CHEMBL557885;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1035569/target=_blank>CHEMBL1035569</a>;;-4.17;Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.: Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.00006760829753919819
MM476278;MM476278;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCCC2C(N)=O)cc2ccccc21;HIGFKWYFHAAARQ-WTEVXDJOSA-N;493.65;2.65;44248080;CHEMBL558855;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.7;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.0000019952623149688787
MM476280;MM476280;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21;GSEYLMTUUMJITR-QEIWAGNOSA-N;559.78;2.91;44248317;CHEMBL559050;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-5.4;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000003981071705534969
MM476282;MM476282;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCCCCCN2CCOCC2)cc2ccccc21;BLFYXJBXIJKCKD-LGKQTMLJSA-N;522.73;4.59;44248315;CHEMBL559322;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.55;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.00002818382931264455
MM476286;MM476286;Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2;UTHWBIPHRYUJSU-UHFFFAOYSA-N;320.36;1.82;44236351;CHEMBL559845;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1109147/target=_blank>CHEMBL1109147</a>;;-4.23;Beria I, Ballinari D, Bertrand JA, Borghi D, Bossi RT, Brasca MG, Cappella P, Cappella P, Caruso M, Ceccarelli W, Ciavolella A, Cristiani C, Croci V, De Ponti A, Fachin G, Ferguson RD, Lansen J, Moll JK, Pesenti E, Posteri H, Perego R, Rocchetti M, Storici P, Volpi D, Valsasina B.: Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors. J Med Chem, Volume 53 (9), 2010;CACO-2;0.00005888436553555884
MM476288;MM476288;COCCCn1c(CN2C(=O)C(=NOCC(F)(F)F)c3ccccc32)nc2ccccc21;USUGQSNDWDLBSP-NHFJDJAPSA-N;446.43;3.9;45269394;CHEMBL560199;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.19;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00006456542290346549
MM476290;MM476290;O=C1C(=NOCCF)c2ccncc2N1Cc1nc2ccccc2n1CCCCF;VUYIZMZQZDXUBI-LHLOQNFPSA-N;413.43;3.42;45267650;CHEMBL560478;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.8;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00001584893192461114
MM476294;MM476294;COCCCn1c(CN2C(=O)C(=NOCc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21;XXLFUTNPXWHRAC-VEWQFJOQSA-N;525.61;4.24;23517085;CHEMBL560936;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.63;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00002344228815319923
MM476295;MM476295;O=Nc1c(O)n(Cc2nc3ccccc3n2CCCCF)c2cnccc12;BNAJUPMRHSJZJQ-PTGBLXJZSA-N;367.38;2.91;135965933;CHEMBL561137;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.57;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.0000026915348039269138
MM476297;MM476297;CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCCCC2)cc2ccccc21;FWPLUVHDRWZXEC-BKFWDETESA-N;464.65;4.18;44248439;CHEMBL561398;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.62;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.0000239883291901949
MM476299;MM476299;CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1;LDIUIXFIAWISPB-UHFFFAOYSA-N;456.49;5.67;45267853;CHEMBL561696;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1035569/target=_blank>CHEMBL1035569</a>;;-4.28;Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.: Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.00005248074602497723
MM476300;MM476300;CON=C1C(=O)N(Cc2nc3ccccc3n2CCCC#N)c2ncccc21;ZEJXRDWOQCJRJI-HKOYGPOVSA-N;374.4;2.63;23517099;CHEMBL561742;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.8;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.00001584893192461114
MM476302;MM476302;O=C1C(=NOCCF)c2cccnc2N1Cc1nc2ccccc2n1CCCCO;MLJMXQOBSLWQPB-NCELDCMTSA-N;411.44;2.44;23517124;CHEMBL562141;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.94;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000011481536214968817
MM476304;MM476304;N#CCCCn1c(Cn2c(O)c(N=O)c3cccnc32)nc2ccccc21;DAZZHWVOCHMWCL-HAVVHWLPSA-N;360.38;2.46;135730692;CHEMBL562733;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-5.38;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000004168693834703355
MM476307;MM476307;N#CCCCn1c(CN2C(=O)C(=NOCCF)c3cccnc32)nc2ccccc21;GLMHDFLHDDUQKX-LGUFXXKBSA-N;406.42;2.97;23517089;CHEMBL563264;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.81;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000015488166189124828
MM476316;MM476316;CON=C1C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ncccc21;LOMNIUZUACUQTQ-PTGBLXJZSA-N;379.42;2.1;23517121;CHEMBL564246;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1054839/target=_blank>CHEMBL1054839</a>;;-4.85;Sin N, Venables BL, Combrink KD, Gulgeze HB, Yu KL, Civiello RL, Thuring J, Wang XA, Yang Z, Zadjura L, Marino A, Kadow KF, Cianci CW, Clarke J, Genovesi EV, Medina I, Lamb L, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 7: structure-activity relationships associated with a series of isatin oximes that demonstrate antiviral activity in vivo. Bioorg Med Chem Lett, Volume 19 (16), 2009;CACO-2;0.000014125375446227555
MM476322;MM476322;CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1;PKOKKGWFSDPGGQ-UHFFFAOYSA-N;488.49;4.35;25165474;CHEMBL565195;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1035569/target=_blank>CHEMBL1035569</a>;;-5.74;Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.: Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;CACO-2;0.0000018197008586099826
MM476325;MM476325;Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(C=CC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12;BFBTVZNKWXWKNZ-HWKANZROSA-N;592.33;7.33;11296282;CHEMBL565591;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045325/target=_blank>CHEMBL1045325</a>;;-4.95;Singh J, Zeller W, Zhou N, Hategan G, Mishra RK, Polozov A, Yu P, Onua E, Zhang J, RamĂ­rez JL, Sigthorsson G, Thorsteinnsdottir M, Kiselyov AS, Zembower DE, AndrĂ©sson T, Gurney ME.: Structure-activity relationship studies leading to the identification of (2E)-3-[l-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methyl-lH-indol-7-yl]-N-[(4,5-dichloro-2-thienyl)sulfonyl]-2-propenamide (DG-041), a potent and selective prostanoid EP3 receptor antagonist, as a novel antiplatelet agent that does not prolong bleeding. J Med Chem, Volume 53 (1), 2010;CACO-2;0.00001122018454301963
MM476333;MM476333;C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4;BLUAFEHZUWYNDE-DKGJTOOQSA-N;282.34;2.39;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.52;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000030199517204020192
MM476335;MM476335;CC(C)C1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;JQDOTZVNBIPURF-UHFFFAOYSA-N;421.47;3.5;45485481;CHEMBL569131;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.79;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.0000162181009735893
MM476339;MM476339;CC(C)(C)C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;OBEHZHAPFOBKFJ-UHFFFAOYSA-N;435.5;3.89;45485470;CHEMBL569792;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.77;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.00001698243652461746
MM476340;MM476340;CCCCCC1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;FWERABPXCIEUKX-UHFFFAOYSA-N;449.53;4.42;45485480;CHEMBL569806;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.16;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.0000069183097091893625
MM476341;MM476341;CCCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;ATGNIAKOMZKQIA-UHFFFAOYSA-N;421.47;3.64;45485517;CHEMBL569807;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.76;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000017378008287493764
MM476342;MM476342;CCCCCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;VOVABKAMAGNWNV-UHFFFAOYSA-N;449.53;4.42;45485518;CHEMBL569808;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.81;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000015488166189124828
MM476345;MM476345;C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;GJIOAZQCBADHSB-AWEZNQCLSA-N;393.42;2.86;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.06;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000008709635899560814
MM476347;MM476347;CCC1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;JIYDSLCGNMDXBR-UHFFFAOYSA-N;407.45;3.25;45485474;CHEMBL570931;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.77;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.00001698243652461746
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL859786/target=_blank>CHEMBL859786</a>;;-4.59;Voets M, Antes I, Scherer C, MĂĽller-Vieira U, Biemel K, Marchais-Oberwinkler S, Hartmann RW.: Synthesis and evaluation of heteroaryl-substituted dihydronaphthalenes and indenes: potent and selective inhibitors of aldosterone synthase (CYP11B2) for the treatment of congestive heart failure and myocardial fibrosis. J Med Chem, Volume 49 (7), 2006;CACO-2;0.000025703957827688645
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1032443/target=_blank>CHEMBL1032443</a>;;-4.59;Bey E, Marchais-Oberwinkler S, Werth R, Negri M, Al-Soud YA, Kruchten P, Oster A, Frotscher M, Birk B, Hartmann RW.: Design, synthesis, biological evaluation and pharmacokinetics of bis(hydroxyphenyl) substituted azoles, thiophenes, benzenes, and aza-benzenes as potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1). J Med Chem, Volume 51 (21), 2008;CACO-2;0.000025703957827688645
MM476348;MM476348;CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;GJIOAZQCBADHSB-UHFFFAOYSA-N;393.42;2.86;506286;CHEMBL571135;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.14;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000007244359600749906
MM476349;MM476349;CCCC1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;OHMAVAINSFOTRQ-UHFFFAOYSA-N;421.47;3.64;45485475;CHEMBL571147;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.81;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000015488166189124828
MM476350;MM476350;COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c12;YWHUPMDHHBIXPR-OAHLLOKOSA-N;405.45;2.73;506330;CHEMBL571578;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.34;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000004570881896148752
MM476353;MM476353;CCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;UOQQQRFMXIOQQJ-UHFFFAOYSA-N;407.45;3.25;45485510;CHEMBL571796;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.82;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000015135612484362071
MM476354;MM476354;CC(C)CC1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;WSCMWUHPGDJGCX-UHFFFAOYSA-N;435.5;3.89;45485484;CHEMBL571810;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.72;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000019054607179632484
MM476355;MM476355;C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;GJIOAZQCBADHSB-CQSZACIVSA-N;393.42;2.86;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.27;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000005370317963702533
MM476356;MM476356;CC(C)C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;UMIRVWYLVYLOHJ-UHFFFAOYSA-N;421.47;3.5;45485526;CHEMBL572035;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.78;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.000016595869074375598
MM476357;MM476357;CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(=O)NCC(F)(F)F;GCKBHEHXTWPFBD-CDNLURBZSA-N;701.74;2.47;44820362;CHEMBL573809;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1036995/target=_blank>CHEMBL1036995</a>;;-5.54;Adrian Meredith J, Wallberg H, Vrang L, Oscarson S, Parkes K, Hallberg A, Samuelsson B.: Design and synthesis of novel P2 substituents in diol-based HIV protease inhibitors. Eur J Med Chem, Volume 45 (1), 2010;CACO-2;0.000002884031503126606
MM476359;MM476359;CC(C)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(=O)NCCF;YAKLVQLNBNXLLB-MLPSMZPESA-N;665.76;1.88;44817703;CHEMBL573845;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1036995/target=_blank>CHEMBL1036995</a>;;-5.8;Adrian Meredith J, Wallberg H, Vrang L, Oscarson S, Parkes K, Hallberg A, Samuelsson B.: Design and synthesis of novel P2 substituents in diol-based HIV protease inhibitors. Eur J Med Chem, Volume 45 (1), 2010;CACO-2;0.000001584893192461114
MM476360;MM476360;CNC(=O)C(NC(=O)C(OCc1ccccc1)C(O)C(O)C(OCc1ccccc1)C(=O)NC1c2ccccc2CC1O)C(C)C;VZNNJZGVQVNHCM-CDNLURBZSA-N;633.74;1.54;445305;CHEMBL573887;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1036995/target=_blank>CHEMBL1036995</a>;;-5.85;Adrian Meredith J, Wallberg H, Vrang L, Oscarson S, Parkes K, Hallberg A, Samuelsson B.: Design and synthesis of novel P2 substituents in diol-based HIV protease inhibitors. Eur J Med Chem, Volume 45 (1), 2010;CACO-2;0.0000014125375446227554
MM476361;MM476361;COC(=O)NC(C(=O)NN(CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(Br)cc1)C(C)(C)C;YIGWEZGHVPDQGX-IRYJCKHSSA-N;695.66;4.19;44818264;CHEMBL574795;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048544/target=_blank>CHEMBL1048544</a>;;-4.38;Mahalingam AK, Axelsson L, Ekegren JK, Wannberg J, KihlstrĂ¶m J, Unge T, Wallberg H, Samuelsson B, Larhed M, Hallberg A.: HIV-1 protease inhibitors with a transition-state mimic comprising a tertiary alcohol: improved antiviral activity in cells. J Med Chem, Volume 53 (2), 2010;CACO-2;0.00004168693834703355
MM474397;MM474397;CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;;461.51;3.61;24785538;CHEMBL575448;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050155/target=_blank>CHEMBL1050155</a>;;-4.85;Wittman MD, Carboni JM, Yang Z, Lee FY, Antman M, Attar R, Balimane P, Chang C, Chen C, Discenza L, Frennesson D, Gottardis MM, Greer A, Hurlburt W, Johnson W, Langley DR, Li A, Li J, Liu P, Mastalerz H, Mathur A, Menard K, Patel K, Sack J, Sang X, Saulnier M, Smith D, Stefanski K, Trainor G, Velaparthi U, Zhang G, Zimmermann K, Vyas DM.: Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development. J Med Chem, Volume 52 (23), 2009;CACO-2;0.000014125375446227555
MM476364;MM476364;CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O;;545.64;0.71;16760005;CHEMBL58178;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-7.4;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00000003981071705534969
MM476364;MM476364;CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O;;545.64;0.71;16760005;CHEMBL58178;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-7.66;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000000021877616239495518
MM476365;MM476365;NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1;;630.75;-0.26;44300727;CHEMBL58337;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-7.43;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00000003715352290971728
MM476365;MM476365;NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1;;630.75;-0.26;44300727;CHEMBL58337;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-7.64;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000000022908676527677746
MM476366;MM476366;COC(=O)NC(C(=O)NN(CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C;AWOPQBWUWCOWJO-UKVDXBKXSA-N;693.85;4.49;44483192;CHEMBL583370;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048544/target=_blank>CHEMBL1048544</a>;;-5.46;Mahalingam AK, Axelsson L, Ekegren JK, Wannberg J, KihlstrĂ¶m J, Unge T, Wallberg H, Samuelsson B, Larhed M, Hallberg A.: HIV-1 protease inhibitors with a transition-state mimic comprising a tertiary alcohol: improved antiviral activity in cells. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000003467368504525317
MM476367;MM476367;COC(=O)NC(C(=O)NN(CCC(O)(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C;DEWMMLXUMBSCSB-UKVDXBKXSA-N;693.85;4.49;44818441;CHEMBL583371;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048544/target=_blank>CHEMBL1048544</a>;;-4.59;Mahalingam AK, Axelsson L, Ekegren JK, Wannberg J, KihlstrĂ¶m J, Unge T, Wallberg H, Samuelsson B, Larhed M, Hallberg A.: HIV-1 protease inhibitors with a transition-state mimic comprising a tertiary alcohol: improved antiviral activity in cells. J Med Chem, Volume 53 (2), 2010;CACO-2;0.000025703957827688645
MM476368;MM476368;CC1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1;PNJPCIYMKXINDN-UHFFFAOYSA-N;393.42;2.86;506290;CHEMBL583538;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-5.44;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.0000036307805477010103
MM476371;MM476371;CN1CC(OC(=O)N2CCCCC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1;PDNKMRBXZXHUFT-ACRUOGEOSA-N;473.57;1.15;45487335;CHEMBL584116;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1043551/target=_blank>CHEMBL1043551</a>;;-6.05;Li YL, Shi E, Burns D, Li Y, Covington MB, Pan M, Scherle P, Friedman S, Metcalf B, Yao W.: Discovery of novel selective HER-2 sheddase inhibitors through optimization of P1 moiety. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.0000008912509381337459
MM476372;MM476372;CC(C)CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12;KMKYQGQHWZOOBS-UHFFFAOYSA-N;435.5;3.89;45485459;CHEMBL584328;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045523/target=_blank>CHEMBL1045523</a>;;-4.77;Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA.: Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorg Med Chem Lett, Volume 19 (17), 2009;CACO-2;0.00001698243652461746
MM476375;MM476375;Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO;HGXSLPIXNPASGZ-UHFFFAOYSA-N;271.64;1.69;135424953;CHEMBL584991;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042999/target=_blank>CHEMBL1042999</a>;;-4.44;Yue EW, Douty B, Wayland B, Bower M, Liu X, Leffet L, Wang Q, Bowman KJ, Hansbury MJ, Liu C, Wei M, Li Y, Wynn R, Burn TC, Koblish HK, Fridman JS, Metcalf B, Scherle PA, Combs AP.: Discovery of potent competitive inhibitors of indoleamine 2,3-dioxygenase with in vivo pharmacodynamic activity and efficacy in a mouse melanoma model. J Med Chem, Volume 52 (23), 2009;CACO-2;0.0000363078054770101
MM476377;MM476377;Nc1nonc1C(=NCc1ccccc1)NO;RDNDSCCANZUONG-UHFFFAOYSA-N;233.23;0.58;3106159;CHEMBL585186;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042999/target=_blank>CHEMBL1042999</a>;;-4.41;Yue EW, Douty B, Wayland B, Bower M, Liu X, Leffet L, Wang Q, Bowman KJ, Hansbury MJ, Liu C, Wei M, Li Y, Wynn R, Burn TC, Koblish HK, Fridman JS, Metcalf B, Scherle PA, Combs AP.: Discovery of potent competitive inhibitors of indoleamine 2,3-dioxygenase with in vivo pharmacodynamic activity and efficacy in a mouse melanoma model. J Med Chem, Volume 52 (23), 2009;CACO-2;0.000038904514499428046
MM476382;MM476382;O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1;VMAHZFWSXKJIIT-UHFFFAOYSA-N;432.42;2.55;46225419;CHEMBL593034;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-4.99;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000010232929922807536
MM476386;MM476386;Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccccc2)n1;NGSHRTUKGSZFAB-UHFFFAOYSA-N;428.45;2.72;46225454;CHEMBL593256;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-5.24;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000005754399373371567
MM476387;MM476387;COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC;HHYZCHIATOFILW-UHFFFAOYSA-N;460.92;3.65;24810298;CHEMBL594160;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1068549/target=_blank>CHEMBL1068549</a>;;-4.46;Choi H, Lee J, Kim YH, Im DS, Hwang IC, Kim SJ, Moon SK, Lee HW, Lee SS, Ahn SK, Kim SW, Choi NS, Lee KJ.: Discovery of potent, selective, and orally bioavailable PDE5 inhibitor: Methyl-4-(3-chloro-4-methoxybenzylamino)-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-ylmethylcarbamate (CKD 533). Bioorg Med Chem Lett, Volume 20 (1), 2010;CACO-2;0.00003467368504525317
MM476388;MM476388;CN(C)CC(O)COc1ccc(CCOC2CC2)cc1;QXKZYKFVUJEGTM-UHFFFAOYSA-N;279.38;1.71;46226687;CHEMBL594646;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.81;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000015488166189124828
trans-4-((5-(2-(4-fluorobenzylcarbamoyl)-6-methylpyridin-4-yl)-2H-tetrazol-2-yl)methyl)cyclohexanecarboxylic acid;MM18015;Cc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1;KOTGODCEORJYIF-UHFFFAOYSA-N;452.49;3;46225455;CHEMBL596056;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-5;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.00001
MM476393;MM476393;Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1;DDIZQGYTODZYGV-UHFFFAOYSA-N;464.43;3;46225474;CHEMBL596071;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-5.57;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.0000026915348039269138
MM476394;MM476394;COc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)cc1;MVLDDHUTICQDIF-UHFFFAOYSA-N;458.48;2.73;46225475;CHEMBL596287;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-5.55;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000002818382931264455
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.69;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.000020417379446695274
MM476398;MM476398;OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O;;504.44;-7.57;;CHEMBL603717;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-7.29;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00000005128613839913648
MM476398;MM476398;OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O;;504.44;-7.57;;CHEMBL603717;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-7.33;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000000046773514128719815
MM476399;MM476399;CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC;JVYRZEUKHPHYCW-UHFFFAOYSA-N;458.95;3.82;24810297;CHEMBL604271;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1068549/target=_blank>CHEMBL1068549</a>;;-4.77;Choi H, Lee J, Kim YH, Im DS, Hwang IC, Kim SJ, Moon SK, Lee HW, Lee SS, Ahn SK, Kim SW, Choi NS, Lee KJ.: Discovery of potent, selective, and orally bioavailable PDE5 inhibitor: Methyl-4-(3-chloro-4-methoxybenzylamino)-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-ylmethylcarbamate (CKD 533). Bioorg Med Chem Lett, Volume 20 (1), 2010;CACO-2;0.00001698243652461746
MM476400;MM476400;COc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1;NAQYQAFYLLAUJD-UHFFFAOYSA-N;458.48;2.73;46225476;CHEMBL605742;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069311/target=_blank>CHEMBL1069311</a>;;-5.01;Schnute ME, O'Brien PM, Nahra J, Morris M, Howard Roark W, Hanau CE, Ruminski PG, Scholten JA, Fletcher TR, Hamper BC, Carroll JN, Patt WC, Shieh HS, Collins B, Pavlovsky AG, Palmquist KE, Aston KW, Hitchcock J, Rogers MD, McDonald J, Johnson AR, Munie GE, Wittwer AJ, Man CF, Settle SL, Nemirovskiy O, Vickery LE, Agawal A, Dyer RD, Sunyer T.: Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis. Bioorg Med Chem Lett, Volume 20 (2), 2010;CACO-2;0.000009772372209558111
MM476403;MM476403;O=C(NC(=NCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1;BZLGCNUKBJMRCG-UHFFFAOYSA-N;417.47;4.4;10835768;CHEMBL60896;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656467/target=_blank>CHEMBL656467</a>;;-6.29;10.1016/S0960-894X(01)80549-7;CACO-2;0.0000005128613839913648
MM476404;MM476404;O=C(Cc1ccccc1)OCOC(=O)NC(=NCc1ccccc1)NC(=O)OCOC(=O)Cc1ccccc1;DDPYJJVDRKGJHG-UHFFFAOYSA-N;533.54;3.48;44302950;CHEMBL61233;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656467/target=_blank>CHEMBL656467</a>;;-5.07;10.1016/S0960-894X(01)80549-7;CACO-2;0.00000851138038202376
MM476405;MM476405;O=C(NC(=NCc1ccccc1)NC(=O)Oc1ccccc1)Oc1ccccc1;DRGOQQJFEZMLSM-UHFFFAOYSA-N;389.41;4.12;44302731;CHEMBL62243;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656467/target=_blank>CHEMBL656467</a>;;-5.19;10.1016/S0960-894X(01)80549-7;CACO-2;0.000006456542290346549
Alfentanil;MM00439;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1;IDBPHNDTYPBSNI-UHFFFAOYSA-N;416.53;1.38;51263;CHEMBL634;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-4.08;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00008317637711026709
Alfentanil;MM00439;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1;IDBPHNDTYPBSNI-UHFFFAOYSA-N;416.53;1.38;51263;CHEMBL634;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-3.51;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0003090295432513592
Acebutolol;MM00437;CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1;GOEMGAFJFRBGGG-OAHLLOKOSA-N;336.43;2.37;1978;CHEMBL642;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.83;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000001479108388168207
MM476406;MM476406;CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1;PXJYHBGLVOUKAU-FQEVSTJZSA-N;445.59;1.8;44308779;CHEMBL66348;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-6.4;10.1016/S0960-894X(00)80064-5;CACO-2;0.0000003981071705534969
Foscarnet Sodium;MM17213;O=C(O)P(=O)(O)O;ZJAOAACCNHFJAH-UHFFFAOYSA-N;126;-0.16;3415;CHEMBL666;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-7.35;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000000044668359215096346
Foscarnet Sodium;MM17213;O=C(O)P(=O)(O)O;ZJAOAACCNHFJAH-UHFFFAOYSA-N;126;-0.16;3415;CHEMBL666;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-7.3;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.00000005011872336272725
MM476407;MM476407;CC1CCN(C(=O)C(CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1;RBZAVTOBLCUJMN-QHCPKHFHSA-N;481.62;3.43;44308649;CHEMBL66887;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-4.91;10.1016/S0960-894X(00)80064-5;CACO-2;0.00001230268770812381
MM476408;MM476408;CC1CCN(C(=O)C(CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1;ZYJKUCRTVPIMSK-QHCPKHFHSA-N;481.62;3.43;18657596;CHEMBL68474;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-4.86;10.1016/S0960-894X(00)80064-5;CACO-2;0.000013803842646028839
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905629/target=_blank>CHEMBL905629</a>;;-6.26;Chan E, Amon M, Marano RJ, Wimmer N, Kearns PS, Manolios N, Rakoczy PE, Toth I.: Novel cationic lipophilic peptides for oligodeoxynucleotide delivery. Bioorg Med Chem, Volume 15 (12), 2007;CACO-2;0.0000005495408738576248
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898108/target=_blank>CHEMBL898108</a>;;-7.08;Wessling ST, Ross BP, Koda Y, Blanchfield JT, Toth I.: Caco-2 cell permeability and stability of two d-glucopyranuronamide conjugates of thyrotropin-releasing hormone. Bioorg Med Chem, Volume 15 (14), 2007;CACO-2;0.00000008317637711026709
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-5.7;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.0000019952623149688787
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657442/target=_blank>CHEMBL657442</a>;;-5.23;Blanchfield JT, Dutton JL, Hogg RC, Gallagher OP, Craik DJ, Jones A, Adams DJ, Lewis RJ, Alewood PF, Toth I.: Synthesis, structure elucidation, in vitro biological activity, toxicity, and Caco-2 cell permeability of lipophilic analogues of alpha-conotoxin MII. J Med Chem, Volume 46 (7), 2003;CACO-2;0.000005888436553555884
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854467/target=_blank>CHEMBL854467</a>;;-5.66;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.0000021877616239495517
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL854468/target=_blank>CHEMBL854468</a>;;-5.74;Tian X, Field TB, Switzer AG, Mazur AW, Ebetino FH, Wos JA, Berberich SM, Jayasinghe LR, Obringer CM, Dowty ME, Pinney BB, Farmer JA, Crossdoersen D, Sheldon RJ.: Design, synthesis, and evaluation of proline and pyrrolidine based melanocortin receptor agonists. A conformationally restricted dipeptide mimic approach. J Med Chem, Volume 49 (15), 2006;CACO-2;0.0000018197008586099826
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901110/target=_blank>CHEMBL901110</a>;;-5.66;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000021877616239495517
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902034/target=_blank>CHEMBL902034</a>;;-6.05;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;CACO-2;0.0000008912509381337459
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932308/target=_blank>CHEMBL932308</a>;;-5.69;Hess S, Linde Y, Ovadia O, Safrai E, Shalev DE, Swed A, Halbfinger E, Lapidot T, Winkler I, Gabinet Y, Faier A, Yarden D, Xiang Z, Portillo FP, Haskell-Luevano C, Gilon C, Hoffman A.: Backbone cyclic peptidomimetic melanocortin-4 receptor agonist as a novel orally administrated drug lead for treating obesity. J Med Chem, Volume 51 (4), 2008;CACO-2;0.0000020417379446695273
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619358/target=_blank>CHEMBL619358</a>;;-4.16;Mandagere AK, Thompson TN, Hwang KK.: Graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J Med Chem, Volume 45 (2), 2002;CACO-2;0.00006918309709189363
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840608/target=_blank>CHEMBL840608</a>;;-5.14;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;CACO-2;0.000007244359600749906
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-5.74;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000018197008586099826
Practolol;MM00544;CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1;DURULFYMVIFBIR-UHFFFAOYSA-N;266.34;1.38;4883;CHEMBL6995;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-5.46;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000003467368504525317
MM476409;MM476409;COc1ccc2ccc(S(=O)(=O)NC(CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1;AAQOQDDVXLLHAW-DEOSSOPVSA-N;511.65;3.44;44308631;CHEMBL69990;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL656468/target=_blank>CHEMBL656468</a>;;-4.92;10.1016/S0960-894X(00)80064-5;CACO-2;0.000012022644346174132
MM476410;MM476410;CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O;IVBHGBMCVLDMKU-GXNBUGAJSA-N;517.56;-0.24;;;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL898879/target=_blank>CHEMBL898879</a>;;-7.49;Falconer RA, Toth I.: Design, synthesis and biological evaluation of novel lipoamino acid-based glycolipids for oral drug delivery. Bioorg Med Chem, Volume 15 (22), 2007;CACO-2;0.00000003235936569296281
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-4.7;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.000019952623149688786
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638187/target=_blank>CHEMBL638187</a>;;-4.7;Wohnsland F, Faller B.: High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes. J Med Chem, Volume 44 (6), 2001;CACO-2;0.000019952623149688786
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638187/target=_blank>CHEMBL638187</a>;;-4.6;Wohnsland F, Faller B.: High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes. J Med Chem, Volume 44 (6), 2001;CACO-2;0.000025118864315095822
MM476411;MM476411;NC(=O)N(O)CCC#Cc1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)o1;GLXQEUGDWMYWCC-AREMUKBSSA-N;493.01;4.35;9913604;CHEMBL73135;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619360/target=_blank>CHEMBL619360</a>;;-5;Lewis TA, Bayless L, Eckman JB, Ellis JL, Grewal G, Libertine L, Marie Nicolas J, Scannell RT, Wels BF, Wenberg K, Wypij DM.: 5-lipoxygenase inhibitors with histamine H(1) receptor antagonist activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;CACO-2;0.00001
MM476412;MM476412;CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12;IKBKZGMPCYNSLU-RGVLZGJSSA-N;301.39;2.81;135409453;CHEMBL76370;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1052562/target=_blank>CHEMBL1052562</a>;;-4.96;McKinnell RM, Armstrong SR, Beattie DT, Choi SK, Fatheree PR, Gendron RA, Goldblum A, Humphrey PP, Long DD, Marquess DG, Shaw JP, Smith JA, Turner SD, Vickery RG.: A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists. J Med Chem, Volume 52 (17), 2009;CACO-2;0.000010964781961431852
MM476413;MM476413;CN(C(=O)C(Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1;TVTAJKGLDXBFHL-DEOSSOPVSA-N;478.62;3.41;12991294;CHEMBL7656;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619357/target=_blank>CHEMBL619357</a>;;-6.7;Lee K, Jung WH, Park CW, Hong CY, Kim IC, Kim S, Oh YS, Kwon OH, Lee SH, Park HD, Kim SW, Lee YH, Yoo YJ.: Benzylamine-based selective and orally bioavailable inhibitors of thrombin. Bioorg Med Chem Lett, Volume 8 (18), 1998;CACO-2;0.00000019952623149688787
MM476417;MM476417;CN(C(=O)C(Cc1ccc(C(N)=NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1;ZPDICRPCOSQEDS-DEOSSOPVSA-N;493.63;2.92;9913629;CHEMBL7962;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL619357/target=_blank>CHEMBL619357</a>;;-5.77;Lee K, Jung WH, Park CW, Hong CY, Kim IC, Kim S, Oh YS, Kwon OH, Lee SH, Park HD, Kim SW, Lee YH, Yoo YJ.: Benzylamine-based selective and orally bioavailable inhibitors of thrombin. Bioorg Med Chem Lett, Volume 8 (18), 1998;CACO-2;0.000001698243652461746
Ciprofloxacin;MM00726;O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O;MYSWGUAQZAJSOK-UHFFFAOYSA-N;331.35;1.58;2764;CHEMBL8;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-5.77;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000001698243652461746
Ciprofloxacin;MM00726;O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O;MYSWGUAQZAJSOK-UHFFFAOYSA-N;331.35;1.58;2764;CHEMBL8;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-5.72;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000019054607179632483
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.72;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.00000019054607179632483
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-5.21;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000006165950018614822
Metolazone;MM00390;Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C;AQCHWTWZEMGIFD-UHFFFAOYSA-N;365.84;2.71;4170;CHEMBL878;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-5.21;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000006165950018614822
MM476421;MM476421;NC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1;ZKSQIMPBUMVRHT-UHFFFAOYSA-N;527.45;4.76;10052619;CHEMBL92144;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657446/target=_blank>CHEMBL657446</a>;;-5.91;NazarĂ© M, Matter H, Klingler O, Al-Obeidi F, Schreuder H, Zoller G, Czech J, Lorenz M, Dudda A, Peyman A, Nestler HP, Urmann M, Bauer A, Laux V, Wehner V, Will DW.: Novel factor Xa inhibitors based on a benzoic acid scaffold and incorporating a neutral P1 ligand. Bioorg Med Chem Lett, Volume 14 (11), 2004;CACO-2;0.0000012302687708123811
MM476422;MM476422;COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2c1;JSHTULLJXFHMCL-UHFFFAOYSA-N;603.75;2.03;44328445;CHEMBL93549;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-6;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000001
Amiloride;MM00267;N=C(N)NC(=O)c1nc(Cl)c(N)nc1N;XSDQTOBWRPYKKA-UHFFFAOYSA-N;229.63;-1.08;16231;CHEMBL945;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-6.15;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000007079457843841374
Amiloride;MM00267;N=C(N)NC(=O)c1nc(Cl)c(N)nc1N;XSDQTOBWRPYKKA-UHFFFAOYSA-N;229.63;-1.08;16231;CHEMBL945;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL635760/target=_blank>CHEMBL635760</a>;;-6.25;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.000000562341325190349
Amiloride;MM00267;N=C(N)NC(=O)c1nc(Cl)c(N)nc1N;XSDQTOBWRPYKKA-UHFFFAOYSA-N;229.63;-1.08;16231;CHEMBL945;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL638024/target=_blank>CHEMBL638024</a>;;-6.11;Stenberg P, Norinder U, Luthman K, Artursson P.: Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem, Volume 44 (12), 2001;CACO-2;0.0000007762471166286911
MM476423;MM476423;COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2c1;YHZXQULQLNKEPU-UHFFFAOYSA-N;538.7;4.19;11757017;CHEMBL94702;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-4.92;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000012022644346174132
Bosentan;MM01433;COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO;GJPICJJJRGTNOD-UHFFFAOYSA-N;551.63;4.2;104865;CHEMBL957;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074672/target=_blank>CHEMBL1074672</a>;;-5.98;Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.: Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain. Bioorg Med Chem, Volume 17 (19), 2009;CACO-2;0.0000010471285480508985
MM476424;MM476424;COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl;UVSAHJWEJXWVGO-UHFFFAOYSA-N;514.45;5.66;6420136;CHEMBL96434;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL657446/target=_blank>CHEMBL657446</a>;;-5.32;NazarĂ© M, Matter H, Klingler O, Al-Obeidi F, Schreuder H, Zoller G, Czech J, Lorenz M, Dudda A, Peyman A, Nestler HP, Urmann M, Bauer A, Laux V, Wehner V, Will DW.: Novel factor Xa inhibitors based on a benzoic acid scaffold and incorporating a neutral P1 ligand. Bioorg Med Chem Lett, Volume 14 (11), 2004;CACO-2;0.00000478630092322638
MM476425;MM476425;CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1;NXVHWZWNOYBQDB-UHFFFAOYSA-N;478.62;3.27;10390341;CHEMBL97597;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL877667/target=_blank>CHEMBL877667</a>;;-4.85;Rewinkel JB, Lucas H, Smit MJ, Noach AB, van Dinther TG, Rood AM, Jenneboer AJ, van Boeckel CA.: Design, synthesis and testing of amino-bicycloaryl based orally bioavailable thrombin inhibitors. Bioorg Med Chem Lett, Volume 9 (19), 1999;CACO-2;0.000014125375446227555
MM476426;MM476426;CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN;;246.35;1.77;;CHEMBL99946;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL930503/target=_blank>CHEMBL930503</a>;;-5.29;Tamiya J, Dyck B, Zhang M, Phan K, Fleck BA, Aparicio A, Jovic F, Tran JA, Vickers T, Grey J, Foster AC, Chen C.: Identification of 1S,2R-milnacipran analogs as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000005128613839913648
MM476426;MM476426;CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN;;246.35;1.77;;CHEMBL99946;CACO;ECACO;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL931359/target=_blank>CHEMBL931359</a>;;-5.29;Vickers T, Dyck B, Tamiya J, Zhang M, Jovic F, Grey J, Fleck BA, Aparicio A, Johns M, Jin L, Tang H, Foster AC, Chen C.: Studies on a series of milnacipran analogs containing a heteroaromatic group as potent norepinephrine and serotonin transporter inhibitors. Bioorg Med Chem Lett, Volume 18 (11), 2008;CACO-2;0.000005128613839913648
MM476458;MM476458;CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21;JCKCWXHGOVMLGZ-UHFFFAOYSA-N;425.51;2.37;;;CACO;ECACO;25;0;meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-5.49;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000003235936569296281
MM474142;MM474142;O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1;KSHJXDWYTZJUEI-UHFFFAOYSA-N;377.45;2.7;6478034;CHEMBL243876;CACO;ECACO;25;0;meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.9;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000012589254117941661
MM476459;MM476459;N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21;NZRPQYGGRRBSKG-UHFFFAOYSA-N;372.43;3.23;18334715;CHEMBL388039;CACO;ECACO;25;0;meanlogPermvalue,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891578/target=_blank>CHEMBL891578</a>;;-4.76;Yu KL, Sin N, Civiello RL, Wang XA, Combrink KD, Gulgeze HB, Venables BL, Wright JJ, Dalterio RA, Zadjura L, Marino A, Dando S, D'Arienzo C, Kadow KF, Cianci CW, Li Z, Clarke J, Genovesi EV, Medina I, Lamb L, Colonno RJ, Yang Z, Krystal M, Meanwell NA.: Respiratory syncytial virus fusion inhibitors. Part 4: optimization for oral bioavailability. Bioorg Med Chem Lett, Volume 17 (4), 2007;CACO-2;0.000017378008287493764
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;CACO;EPAM;25;0;;;-6.1;Tam KY, Avdeef A, Tsinman O, Sun N.: The permeation of amphoteric drugs through artificial membranes--an in combo absorption model based on paracellular and transmembrane permeability. J Med Chem, Volume 53 (1), 392-401, 2010;PAMPA;0.0000007943282347242822
9-(1,3-dihydroxy-propoxymethane)guanine;MM00367;Nc1nc(O)c2ncn(COC(CO)CO)c2n1;IRSCQMHQWWYFCW-UHFFFAOYSA-N;255.23;-1.56;3454;CHEMBL182;CACO;EPAM;25;0;;;-6.15;Tam KY, Avdeef A, Tsinman O, Sun N.: The permeation of amphoteric drugs through artificial membranes--an in combo absorption model based on paracellular and transmembrane permeability. J Med Chem, Volume 53 (1), 392-401, 2010;PAMPA;0.0000007079457843841374
2,4-Dichlorophenoxyacetic Acid;MM01383;O=C(O)COc1ccc(Cl)cc1Cl;OVSKIKFHRZPJSS-UHFFFAOYSA-N;221.04;2.46;1486;;DOPC;EPAMOL;25;0;;;-4.38;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00004168693834703355
2-Naphthoic Acid;MM00601;O=C(O)c1ccc2ccccc2c1;UOBYKYZJUGYBDK-UHFFFAOYSA-N;172.18;2.54;7123;114648;DOPC;EPAMOL;25;0;;;-3.4;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00039810717055349735
3,5-Dimethoxyphenol;MM01385;COc1cc(O)cc(OC)c1;XQDNFAMOIPNVES-UHFFFAOYSA-N;154.17;1.41;10383;;DOPC;EPAMOL;25;0;;;-4.12;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00007585775750291836
4-Hydroxybenzoic Acid;MM00609;O=C(O)c1ccc(O)cc1;FJKROLUGYXJWQN-UHFFFAOYSA-N;138.12;1.09;135;CHEMBL441343;DOPC;EPAMOL;25;0;;;-5.73;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0000018620871366628656
4-Nitrophenol;MM00819;O=[N+]([O-])c1ccc(O)cc1;BTJIUGUIPKRLHP-UHFFFAOYSA-N;139.11;1.3;980;CHEMBL14130;DOPC;EPAMOL;25;0;;;-5.25;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000005623413251903491
4-Phenylbutylamine;MM00096;NCCCCc1ccccc1;AGNFWIZBEATIAK-UHFFFAOYSA-N;149.24;1.97;83242;CHEMBL79512;DOPC;EPAMOL;25;0;;;-2.13;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.007413102413009177
4-Propoxybenzoic Acid;MM01386;CCCOc1ccc(C(=O)O)cc1;GDFUWFOCYZZGQU-UHFFFAOYSA-N;180.2;2.17;138500;;DOPC;EPAMOL;25;0;;;-3.55;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0002818382931264455
Aniline;MM00039;Nc1ccccc1;PAYRUJLWNCNPSJ-UHFFFAOYSA-N;93.13;1.27;6115;CHEMBL538;DOPC;EPAMOL;25;0;;;-3.36;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0004365158322401661
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;DOPC;EPAMOL;25;0;;;-5.56;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000002754228703338169
1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;MM01387;CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12;BQXQGZPYHWWCEB-UHFFFAOYSA-N;298.39;3.06;71739;;DOPC;EPAMOL;25;0;;;-3.98;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00010471285480508996
Methyl N-(1H-benzimidazol-2-yl)carbamate;MM01388;COC(=O)Nc1nc2ccccc2[nH]1;TWFZGCMQGLPBSX-UHFFFAOYSA-N;191.19;1.74;25429;;DOPC;EPAMOL;25;0;;;-4.84;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00001445439770745928
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;DOPC;EPAMOL;25;0;;;0.94;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;8.709635899560805
Chlorthalidone;MM00343;NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl;JIVPVXMEBJLZRO-UHFFFAOYSA-N;338.77;0.92;2732;CHEMBL1055;DOPC;EPAMOL;25;0;;;-5.97;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000001071519305237607
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;DOPC;EPAMOL;25;0;;;-0.83;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.14791083881682077
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;DOPC;EPAMOL;25;0;;;-2.58;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0026302679918953813
Diltiazem;MM00477;COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1;HSUGRBWQSSZJOP-UHFFFAOYSA-N;414.53;3.37;39186;CHEMBL23;DOPC;EPAMOL;25;0;;;-2.67;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0021379620895022326
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;DOPC;EPAMOL;25;0;;;-0.95;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.11220184543019636
Physostigmine;MM00295;CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C;PIJVFDBKTWXHHD-HIFRSBDPSA-N;275.35;1.77;5983;CHEMBL94;DOPC;EPAMOL;25;0;;;-4.62;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0000239883291901949
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;MM01389;CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1;LSLYOANBFKQKPT-UHFFFAOYSA-N;303.36;2.06;3343;CHEMBL32800;DOPC;EPAMOL;25;0;;;-6.24;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0000005754399373371567
Flumequine;MM00646;CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23;DPSPPJIUMHPXMA-UHFFFAOYSA-N;261.25;2.35;3374;CHEMBL370252;DOPC;EPAMOL;25;0;;;-5.18;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000006606934480075964
Fluoxetine;MM00082;CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1;RTHCYVBBDHJXIQ-UHFFFAOYSA-N;309.33;4.44;3386;CHEMBL41;DOPC;EPAMOL;25;0;;;0.07;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;1.1748975549395295
Flurbiprofen;MM00647;CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1;SYTBZMRGLBWNTM-UHFFFAOYSA-N;244.27;3.68;3394;CHEMBL563;DOPC;EPAMOL;25;0;;;-2.55;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.002818382931264455
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;DOPC;EPAMOL;25;0;;;-4.96;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000010964781961431852
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;DOPC;EPAMOL;25;0;;;-2.15;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00707945784384138
Ibuprofen;MM00045;CC(C)Cc1ccc(C(C)C(=O)O)cc1;HEFNNWSXXWATRW-UHFFFAOYSA-N;206.29;3.07;3672;CHEMBL521;DOPC;EPAMOL;25;0;;;-2.46;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0034673685045253167
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;DOPC;EPAMOL;25;0;;;-3.38;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0004168693834703355
Lidocaine;MM00092;CCN(CC)CC(=O)Nc1c(C)cccc1C;NNJVILVZKWQKPM-UHFFFAOYSA-N;234.34;2.58;3676;CHEMBL79;DOPC;EPAMOL;25;0;;;-2.51;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.003090295432513592
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;DOPC;EPAMOL;25;0;;;-4.16;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00006918309709189363
(NE)-N-[(5-nitrofuran-2-yl)methylidene]hydroxylamine;MM01390;O=[N+]([O-])c1ccc(/C=N/O)o1;PTBKFATYSVLSSD-ZZXKWVIFSA-N;156.1;1;6478035;;DOPC;EPAMOL;25;0;;;-5.08;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00000831763771102671
1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline;MM00534;COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC;XQYZDYMELSJDRZ-UHFFFAOYSA-N;339.39;3.86;4680;CHEMBL19224;DOPC;EPAMOL;25;0;;;-3.06;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0008709635899560805
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol;MM00535;CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1;KQXKVJAGOJTNJS-HNNXBMFYSA-N;291.44;3.47;37464;CHEMBL1290;DOPC;EPAMOL;25;0;;;0.3;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;1.9952623149688795
P-F-Deprenyl;MM01391;C#CCN(C)C(C)Cc1ccc(F)cc1;MUDUXRHPVDVWHU-UHFFFAOYSA-N;205.28;2.32;128418;;DOPC;EPAMOL;25;0;;;-0.73;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.18620871366628675
Phenazopyridine;MM00540;Nc1ccc(N=Nc2ccccc2)c(N)n1;QPFYXYFORQJZEC-UHFFFAOYSA-N;213.24;2.66;4756;CHEMBL1242;DOPC;EPAMOL;25;0;;;-2.8;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.001584893192461114
Phenylacetic Acid;MM00679;O=C(O)Cc1ccccc1;WLJVXDMOQOGPHL-UHFFFAOYSA-N;136.15;1.31;999;CHEMBL1044;DOPC;EPAMOL;25;0;;;-4.99;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.000010232929922807536
2-(diethylamino)ethyl 4-aminobenzoate;MM00204;CCN(CC)CCOC(=O)c1ccc(N)cc1;MFDFERRIHVXMIY-UHFFFAOYSA-N;236.32;1.77;4914;CHEMBL569;DOPC;EPAMOL;25;0;;;-3.99;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00010232929922807536
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;DOPC;EPAMOL;25;0;;;-2.13;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.007413102413009177
Quinine;MM00559;C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-WZBLMQSHSA-N;324.42;3.17;3034034;CHEMBL170;DOPC;EPAMOL;25;0;;;-4.14;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00007244359600749906
Sulfacetamide;MM01392;CC(=O)NS(=O)(=O)c1ccc(N)cc1;SKIVFJLNDNKQPD-UHFFFAOYSA-N;214.25;0.09;5320;;DOPC;EPAMOL;25;0;;;-6.68;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00000020892961308540409
Tetracaine;MM00205;CCCCNc1ccc(C(=O)OCCN(C)C)cc1;GKCBAIGFKIBETG-UHFFFAOYSA-N;264.37;2.62;5411;CHEMBL698;DOPC;EPAMOL;25;0;;;-1.98;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.010471285480508996
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;DOPC;EPAMOL;25;0;;;-6.77;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.00000016982436524617461
Tramadol;MM01393;COc1cccc(C2(O)CCCCC2CN(C)C)c1;TVYLLZQTGLZFBW-UHFFFAOYSA-N;263.38;2.63;33741;CHEMBL1066;DOPC;EPAMOL;25;0;;;-1.49;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.03235936569296283
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;DOPC;EPAMOL;25;0;;;-1.54;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.028840315031266057
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;DOPC;EPAMOL;25;0;;;-2.9;Huque F.T.T., Box K., Platts J.A., Comer J.: Permeability through DOPC/dodecane membranes: measurement and LFER modelling. J.Pharm.Sci, 23(3), 223-232, 2004.;PAMPA;0.0012589254117941675
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;DOPC;EPAM;25;0;;;-5.91;Bennion BJ, Be NA, McNerney MW, Lao V, Carlson EM, Valdez CA, Malfatti MA, Enright HA, Nguyen TH, Lightstone FC, Carpenter TS.: Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data. J Phys Chem B, Volume 121 (20), 5228-5237, 2017;PAMPA;0.0000012302687708123811
Diazepam;MM00094;CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21;AAOVKJBEBIDNHE-UHFFFAOYSA-N;284.75;3.15;3016;CHEMBL12;DOPC;EPAM;25;0;;;-5.4;Bennion BJ, Be NA, McNerney MW, Lao V, Carlson EM, Valdez CA, Malfatti MA, Enright HA, Nguyen TH, Lightstone FC, Carpenter TS.: Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data. J Phys Chem B, Volume 121 (20), 5228-5237, 2017;PAMPA;0.000003981071705534969
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;DOPC;EPAM;25;0;;;-5.26;Bennion BJ, Be NA, McNerney MW, Lao V, Carlson EM, Valdez CA, Malfatti MA, Enright HA, Nguyen TH, Lightstone FC, Carpenter TS.: Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data. J Phys Chem B, Volume 121 (20), 5228-5237, 2017;PAMPA;0.0000054954087385762485
Progesterone;MM00198;CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C;RJKFOVLPORLFTN-UHFFFAOYSA-N;314.47;4.72;5994;CHEMBL103;DOPC;EPAM;25;0;;;-4.94;Bennion BJ, Be NA, McNerney MW, Lao V, Carlson EM, Valdez CA, Malfatti MA, Enright HA, Nguyen TH, Lightstone FC, Carpenter TS.: Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data. J Phys Chem B, Volume 121 (20), 5228-5237, 2017;PAMPA;0.000011481536214968817
Promazine;MM00780;CN(C)CCCN1c2ccccc2Sc2ccccc21;ZGUGWUXLJSTTMA-UHFFFAOYSA-N;284.43;4.24;4926;CHEMBL564;DOPC;EPAM;25;0;;;-4.88;Bennion BJ, Be NA, McNerney MW, Lao V, Carlson EM, Valdez CA, Malfatti MA, Enright HA, Nguyen TH, Lightstone FC, Carpenter TS.: Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data. J Phys Chem B, Volume 121 (20), 5228-5237, 2017;PAMPA;0.000013182567385564074
MM472958;MM472958;COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2;IAKHMKGGTNLKSZ-INIZCTEOSA-N;399.44;2.87;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963000/target=_blank>CHEMBL963000</a>;;-3.38;Arnold LA, Ranaivo P, Guy RK.: Synthesis and characterization of BODIPY-labeled colchicine. Bioorg Med Chem Lett, Volume 18 (22), 2008;PAMPA;0.0004168693834703355
MM473032;MM473032;Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2;FVIWEOUHYRAQKY-UHFFFAOYSA-N;271.71;2.45;11572585;CHEMBL1077381;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.05;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.00000891250938133746
MM473033;MM473033;Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2;VVBYXJYBLBPAEN-UHFFFAOYSA-N;292.13;2.8;11673720;CHEMBL1077391;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.19;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.000006456542290346549
MM473051;MM473051;CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC;FPAJMJGGDZGJPZ-UHFFFAOYSA-N;536.65;5.11;46882181;CHEMBL1077908;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.66;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000021877616239495517
MM473045;MM473045;CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC;GWSJPOPJXLJSLF-UHFFFAOYSA-N;495;3.61;46882664;CHEMBL1078240;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.96;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.000001096478196143185
MM473034;MM473034;Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2;PVBWXOPKUUTANH-UHFFFAOYSA-N;316.16;2.56;46882232;CHEMBL1078580;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.12;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.000007585775750291836
MM473048;MM473048;CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1;FDVIZOQPGHRQNB-UHFFFAOYSA-N;451.57;4.86;11848625;CHEMBL1078745;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.69;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000020417379446695273
MM473049;MM473049;CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC;YTIWDXUZCLTCIF-UHFFFAOYSA-N;478.59;5.05;46882133;CHEMBL1078896;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.96;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.000001096478196143185
MM473035;MM473035;Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2;LLJUUCOIBTZXIJ-UHFFFAOYSA-N;336.58;2.91;11522889;CHEMBL1078985;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.15;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.000007079457843841373
MM473050;MM473050;CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F;WCUAFHYQNZBNRN-UHFFFAOYSA-N;482.97;3.74;46882180;CHEMBL1079180;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.61;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000024547089156850284
MM473043;MM473043;CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC;KLQBJPKPQBLAOR-UHFFFAOYSA-N;473.6;4.11;46882578;CHEMBL1079313;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.79;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000016218100973589298
MM473052;MM473052;CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1;NYMPDEKHLLUZPU-UHFFFAOYSA-N;567.71;4.74;46882182;CHEMBL1079686;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.88;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000013182567385564074
MM473060;MM473060;CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F;GPUPSEARQVSUKB-UHFFFAOYSA-N;457.5;4.54;16062555;CHEMBL1079874;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.54;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.000002884031503126606
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176651/target=_blank>CHEMBL1176651</a>;;-4.7;Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.: Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway. Bioorg Med Chem, Volume 18 (13), 2010;PAMPA;0.000019952623149688786
MM473036;MM473036;FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2;KBFYDAGNYWSKLZ-UHFFFAOYSA-N;307.69;3.08;11544050;CHEMBL1080412;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.2;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.00000630957344480193
MM473063;MM473063;Cc1ncn2c1Cn1nc(CN3CCCC3=O)nc1-c1cc(Br)ccc1-2;VYEPAZHUFFXYDH-UHFFFAOYSA-N;413.28;2.69;44610734;CHEMBL1080575;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111461/target=_blank>CHEMBL1111461</a>;;-5.82;Buettelmann B, Ballard TM, Gasser R, Fischer H, Hernandez MC, Knoflach F, Knust H, Stadler H, Thomas AW, Trube G.: Imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4]benzodiazepines as potent and highly selective GABAA alpha5 inverse agonists with potential for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.0000015135612484362072
MM473061;MM473061;Cc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(Br)cc2-3)on1;GRHSJPRDKRVXDK-UHFFFAOYSA-N;411.26;3.45;16117091;CHEMBL1080576;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111461/target=_blank>CHEMBL1111461</a>;;-5.48;Buettelmann B, Ballard TM, Gasser R, Fischer H, Hernandez MC, Knoflach F, Knust H, Stadler H, Thomas AW, Trube G.: Imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4]benzodiazepines as potent and highly selective GABAA alpha5 inverse agonists with potential for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.0000033113112148259077
MM473057;MM473057;CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F;FABHJNZNOHUOSL-UHFFFAOYSA-N;456.52;3.94;11848835;CHEMBL1080584;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.79;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000016218100973589298
MM473058;MM473058;CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl;DDDLCIAZEXUUFD-UHFFFAOYSA-N;473.96;5.05;16062816;CHEMBL1080585;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.68;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000020892961308540407
MM473059;MM473059;CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl;MUGBUVZHEILUBD-UHFFFAOYSA-N;429.9;4.65;16062553;CHEMBL1080586;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.44;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000036307805477010103
MM473037;MM473037;FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2;AFJRYPJIKHMNGL-UHFFFAOYSA-N;352.14;3.19;11624499;CHEMBL1080588;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111373/target=_blank>CHEMBL1111373</a>;;-5.15;Knust H, Achermann G, Ballard T, Buettelmann B, Gasser R, Fischer H, Hernandez MC, Knoflach F, Koblet A, Stadler H, Thomas AW, Trube G, Waldmeier P.: The discovery and unique pharmacological profile of RO4938581 and RO4882224 as potent and selective GABAA alpha5 inverse agonists for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.000007079457843841373
MM473054;MM473054;CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F;IEMOENSJCRZHOW-UHFFFAOYSA-N;527.02;4.14;46882225;CHEMBL1080950;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.61;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000024547089156850284
MM473055;MM473055;CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl;HXNRUSVXJFFABV-UHFFFAOYSA-N;420.34;5.61;46882226;CHEMBL1080951;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.32;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.00000478630092322638
MM473056;MM473056;CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC;STGHOEAVSSPORB-UHFFFAOYSA-N;540.65;3.85;46882227;CHEMBL1081133;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-6.31;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000004897788193684466
MM473062;MM473062;Cc1cc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(Cl)cc2-3)on1;OABMKUYJAYGQHV-UHFFFAOYSA-N;366.81;3.34;16117094;CHEMBL1081862;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111461/target=_blank>CHEMBL1111461</a>;;-5.51;Buettelmann B, Ballard TM, Gasser R, Fischer H, Hernandez MC, Knoflach F, Knust H, Stadler H, Thomas AW, Trube G.: Imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4]benzodiazepines as potent and highly selective GABAA alpha5 inverse agonists with potential for the treatment of cognitive dysfunction. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.000003090295432513592
MM473053;MM473053;CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1;FRDOPYUUNJUZKI-UHFFFAOYSA-N;543.69;4.65;46882224;CHEMBL1082036;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.76;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000017378008287493763
MM473072;MM473072;COc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2;LZHPQDAZPOPFGO-UHFFFAOYSA-N;382.45;2.64;46871628;CHEMBL1082512;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.74;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000018197008586099826
MM473073;MM473073;CC(C)(C)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1;OTPAEAQVAUSARI-UHFFFAOYSA-N;439.54;3.91;46890183;CHEMBL1082834;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-6.22;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000006025595860743581
MM473069;MM473069;COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cc(C)on5)CC4)c3[nH]2)cc1;SEYBFHKBOFYLIF-UHFFFAOYSA-N;483.37;4.01;46866788;CHEMBL1083774;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1118608/target=_blank>CHEMBL1118608</a>;;-5.22;Bavetsias V, Large JM, Sun C, Bouloc N, Kosmopoulou M, Matteucci M, Wilsher NE, Martins V, Reynisson J, Atrash B, Faisal A, Urban F, Valenti M, de Haven Brandon A, Box G, Raynaud FI, Workman P, Eccles SA, Bayliss R, Blagg J, Linardopoulos S, McDonald E.: Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J Med Chem, Volume 53 (14), 2010;PAMPA;0.000006025595860743581
MM473071;MM473071;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CC3)cc1;HVDBCHMIMRDBOY-UHFFFAOYSA-N;352.42;2.63;46890182;CHEMBL1084345;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.53;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.000002951209226666384
MM473077;MM473077;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4cccs4)cc2CC3)cc1;DQNWHAFSYYXPIU-UHFFFAOYSA-N;491.6;3.88;46871625;CHEMBL1084361;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-6.29;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000005128613839913648
MM473031;MM473031;Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12;RDFXBYJUHGEYHA-VOTSOKGWSA-N;463.59;4.8;46846072;CHEMBL1084411;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1105151/target=_blank>CHEMBL1105151</a>;;-6.41;Boschelli DH, Subrath J, Niu C, Wu B, Wang Y, Lee J, Brennan A, Ho M, Deng B, Yang X, Xu X, Leung L, Wang J, Atherton J, Chaudhary D.: Optimization of 5-vinylaryl-3-pyridinecarbonitriles as PKCtheta inhibitors. Bioorg Med Chem Lett, Volume 20 (6), 2010;PAMPA;0.0000003890451449942805
MM473070;MM473070;NS(=O)(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1;UTWPAZWEWWLNMF-UHFFFAOYSA-N;326.38;2.53;11558904;CHEMBL1084863;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.65;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000022387211385683376
MM473078;MM473078;NS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1;JUIXZPWSSOKEIF-UHFFFAOYSA-N;332.41;2.6;46890318;CHEMBL1084970;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-6.3;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000005011872336272725
MM473075;MM473075;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4ccccc4)cc2CC3)cc1;GWKNVUMQTXBYAR-UHFFFAOYSA-N;485.57;3.81;46890213;CHEMBL1085121;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.47;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000033884415613920275
MM473076;MM473076;NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4cccs4)cc3)n2)cc1;MZUCCTLUJWKQJY-UHFFFAOYSA-N;465.56;3.78;11719652;CHEMBL1085122;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-6.52;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000003019951720402019
MM473079;MM473079;NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1;MTDWGYRUUAGIEQ-UHFFFAOYSA-N;358.45;2.69;46890319;CHEMBL1085654;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-6.42;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.00000038018939632056126
MM473080;MM473080;CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1;AUZFWDQAVYWVTD-UHFFFAOYSA-N;403.53;2.79;46890320;CHEMBL1085880;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.62;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000023988329190194897
MM473081;MM473081;CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1;VOKVJALZAMIMIX-UHFFFAOYSA-N;429.57;2.89;46871627;CHEMBL1085881;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.81;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000015488166189124828
MM473819;MM473819;CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccccc1;RIJFURMPKGXAOI-UHFFFAOYSA-N;389.4;4.49;15952779;CHEMBL1085883;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-6.16;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.0000006918309709189363
MM473074;MM473074;CC(C)(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2;AGMOCPFJNJCUEI-UHFFFAOYSA-N;465.58;4.01;46890212;CHEMBL1086087;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1120482/target=_blank>CHEMBL1120482</a>;;-5.64;Crombie AL, Sum FW, Powell DW, Hopper DW, Torres N, Berger DM, Zhang Y, Gavriil M, Sadler TM, Arndt K.: Synthesis and biological evaluation of tricyclic anilinopyrimidines as IKKbeta inhibitors. Bioorg Med Chem Lett, Volume 20 (12), 2010;PAMPA;0.0000022908676527677747
MM471510;MM471510;CC(=O)N(C)CCc1cc(Br)c(OCCCN=c2ncn(C)c3nc[nH]c23)c(Br)c1;;540.26;3.74;135914520;CHEMBL1086155;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1111418/target=_blank>CHEMBL1111418</a>;;-3.7;Wright AE, Roth GP, Hoffman JK, Divlianska DB, Pechter D, Sennett SH, GuzmĂˇn EA, Linley P, McCarthy PJ, Pitts TP, Pomponi SA, Reed JK.: Isolation, synthesis, and biological activity of aphrocallistin, an adenine-substituted bromotyramine metabolite from the Hexactinellida sponge Aphrocallistes beatrix. J Nat Prod, Volume 72 (6), 2009;PAMPA;0.00019952623149688788
MM473065;MM473065;CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C;XOVVOPXYEWLASI-UHFFFAOYSA-N;456.64;5.15;11532637;CHEMBL1088866;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115141/target=_blank>CHEMBL1115141</a>;;-5.96;Vera MD, Lundquist JT, Chengalvala MV, Cottom JE, Feingold IB, Garrick LM, Green DM, Hauze DB, Mann CW, Mehlmann JF, Rogers JF, Shanno L, Wrobel JE, Pelletier JC.: Synthesis and biological evaluation of piperazinyl heterocyclic antagonists of the gonadotropin releasing hormone (GnRH) receptor. Bioorg Med Chem Lett, Volume 20 (8), 2010;PAMPA;0.000001096478196143185
MM474399;MM474399;CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1;CZVVMRNEBRFYTL-UHFFFAOYSA-N;422.49;5.76;46885625;CHEMBL1089116;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1104789/target=_blank>CHEMBL1104789</a>;;-4.77;Adams ND, Adams JL, Burgess JL, Chaudhari AM, Copeland RA, Donatelli CA, Drewry DH, Fisher KE, Hamajima T, Hardwicke MA, Huffman WF, Koretke-Brown KK, Lai ZV, McDonald OB, Nakamura H, Newlander KA, Oleykowski CA, Parrish CA, Patrick DR, Plant R, Sarpong MA, Sasaki K, Schmidt SJ, Silva DJ, Sutton D, Tang J, Thompson CS, Tummino PJ, Wang JC, Xiang H, Yang J, Dhanak D.: Discovery of GSK1070916, a potent and selective inhibitor of Aurora B/C kinase. J Med Chem, Volume 53 (10), 2010;PAMPA;0.00001698243652461746
MM473066;MM473066;CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O;AFAITHRNRONGKR-UHFFFAOYSA-N;486.62;3.49;15602805;CHEMBL1091579;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115141/target=_blank>CHEMBL1115141</a>;;-5.92;Vera MD, Lundquist JT, Chengalvala MV, Cottom JE, Feingold IB, Garrick LM, Green DM, Hauze DB, Mann CW, Mehlmann JF, Rogers JF, Shanno L, Wrobel JE, Pelletier JC.: Synthesis and biological evaluation of piperazinyl heterocyclic antagonists of the gonadotropin releasing hormone (GnRH) receptor. Bioorg Med Chem Lett, Volume 20 (8), 2010;PAMPA;0.0000012022644346174132
MM473064;MM473064;CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1;QMCIWSPCULJWEO-UHFFFAOYSA-N;456.64;5.21;15602806;CHEMBL1092638;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115141/target=_blank>CHEMBL1115141</a>;;-6.7;Vera MD, Lundquist JT, Chengalvala MV, Cottom JE, Feingold IB, Garrick LM, Green DM, Hauze DB, Mann CW, Mehlmann JF, Rogers JF, Shanno L, Wrobel JE, Pelletier JC.: Synthesis and biological evaluation of piperazinyl heterocyclic antagonists of the gonadotropin releasing hormone (GnRH) receptor. Bioorg Med Chem Lett, Volume 20 (8), 2010;PAMPA;0.00000019952623149688787
MM474398;MM474398;CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1;OTEDYPFTWYZQEE-UHFFFAOYSA-N;468.62;2.58;46865203;CHEMBL1093151;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1107078/target=_blank>CHEMBL1107078</a>;;-4.33;Wu Y, Kuntz JD, Carpenter AJ, Fang J, Sauls HR, Gomez DJ, Ammala C, Xu Y, Hart S, Tadepalli S.: 2,5-Disubstituted pyridines as potent GPR119 agonists. Bioorg Med Chem Lett, Volume 20 (8), 2010;PAMPA;0.00004677351412871981
MM473068;MM473068;COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2;SWTRIZHCIUWGAU-UHFFFAOYSA-N;448.53;1.58;24993189;CHEMBL1094408;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1103832/target=_blank>CHEMBL1103832</a>;;-4.3;Beria I, Ballinari D, Bertrand JA, Borghi D, Bossi RT, Brasca MG, Cappella P, Cappella P, Caruso M, Ceccarelli W, Ciavolella A, Cristiani C, Croci V, De Ponti A, Fachin G, Ferguson RD, Lansen J, Moll JK, Pesenti E, Posteri H, Perego R, Rocchetti M, Storici P, Volpi D, Valsasina B.: Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors. J Med Chem, Volume 53 (9), 2010;PAMPA;0.00005011872336272725
MM473825;MM473825;CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O;DSIHXMZSDDJEHM-UHFFFAOYSA-N;400.91;1.6;11632731;CHEMBL1099086;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.6;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000025118864315095822
MM472520;MM472520;Oc1ccc(Cl)cc1Cl;HFZWRUODUSTPEG-UHFFFAOYSA-N;163;2.7;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.93;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000011748975549395302
MM472591;MM472591;CCCCCCCOC1OC(CO)C(O)C(O)C1O;;278.35;-0.23;11300413;CHEMBL1170455;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.89;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000012882495516931348
MM472591;MM472591;CCCCCCCOC1OC(CO)C(O)C(O)C1O;;278.35;-0.23;11300413;CHEMBL1170455;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3418232/target=_blank>CHEMBL3418232</a>;;-4.89;Kleeb S, Pang L, Mayer K, Eris D, Sigl A, Preston RC, Zihlmann P, Sharpe T, Jakob RP, Abgottspon D, Hutter AS, Scharenberg M, Jiang X, Navarra G, Rabbani S, Smiesko M, LĂĽdin N, BezenĂ§on J, Schwardt O, Maier T, Ernst B.: FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000012882495516931348
MM473082;MM473082;CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5ccc6[nH]ccc6c5)c4)CC3)CC2)CC1;FFMGDOVUBJQRQK-UHFFFAOYSA-N;636.77;5.04;49798388;CHEMBL1170505;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.7;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.000019952623149688786
MM473083;MM473083;CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(F)cc5)nc(-c5ccc6[nH]ccc6c5)c4)CC3)CC2)CC1;GZKXHIOREJCCDY-UHFFFAOYSA-N;636.77;5.04;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.35;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.00004466835921509635
MM473084;MM473084;CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(C)c5)nc(-c5ccc6[nH]ccc6c5)c4)CC3)CC2)CC1;JKGNQCZWTAIJRT-UHFFFAOYSA-N;632.81;5.21;49798390;CHEMBL1170507;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.55;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.00002818382931264455
MM473085;MM473085;CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc6[nH]ccc6c5)c4)CC3)CC2)CC1;ZCTNXUOUMYXZIF-UHFFFAOYSA-N;632.81;5.21;49798391;CHEMBL1170508;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.4;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.000039810717055349695
MM473086;MM473086;COc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C(=O)C5CCN(C(C)=O)CC5)CC4)CC3)cc(-c3ccc4[nH]ccc4c3)n2)cc1;NEOXRZPYDKSMGX-UHFFFAOYSA-N;648.81;4.91;49798393;CHEMBL1170510;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.67;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.000021379620895022323
MM473087;MM473087;CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccccc5)nc(-c5ccc6[nH]ccc6c5)c4)CC3)CC2)CC1;CGMYNKWLJMEIMQ-UHFFFAOYSA-N;618.78;4.9;49798424;CHEMBL1170716;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1175372/target=_blank>CHEMBL1175372</a>;;-4.33;Chonan T, Tanaka H, Yamamoto D, Yashiro M, Oi T, Wakasugi D, Ohoka-Sugita A, Io F, Koretsune H, Hiratate A.: Design and synthesis of disubstituted (4-piperidinyl)-piperazine derivatives as potent acetyl-CoA carboxylase inhibitors. Bioorg Med Chem Lett, Volume 20 (13), 2010;PAMPA;0.00004677351412871981
MM472592;MM472592;COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1;;390.39;0.32;46838079;CHEMBL1171278;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.7;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000019952623149688786
MM472597;MM472597;COC(=O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)cc1;KJXHYBWPKVGFJG-JGLNRKDHSA-N;390.39;0.32;46838218;CHEMBL1171678;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-5.01;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000009772372209558111
MM473796;MM473796;C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1;XPFKJEFRGMJTEE-DODOAAEWSA-N;622.83;3.15;44194588;CHEMBL1172625;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1174114/target=_blank>CHEMBL1174114</a>;;-7.15;Ben L, Jones ED, Zhou E, Li C, Baylis DC, Yu S, Wang M, He X, Coates JA, Rhodes DI, Pei G, Deadman JJ, Xie X, Ma D.: Studies on the structure-activity relationship of 1,3,3,4-tetra-substituted pyrrolidine embodied CCR5 receptor antagonists. Part 1: Tuning the N-substituents. Bioorg Med Chem Lett, Volume 20 (14), 2010;PAMPA;0.00000007079457843841373
MM474402;MM474402;CC(CNC(=O)c1ccc2[nH]ccc2c1)c1cccc(C(=O)c2ccccc2)c1;ZPJZVJTYHYOABS-UHFFFAOYSA-N;382.46;4.93;49799061;CHEMBL1172741;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176651/target=_blank>CHEMBL1176651</a>;;-4.28;Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.: Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway. Bioorg Med Chem, Volume 18 (13), 2010;PAMPA;0.00005248074602497723
MM474401;MM474401;CC(C(=O)Nc1ccc2cc[nH]c2c1)c1cccc(C(=O)c2ccccc2)c1;JIQPYCPHUZZMDT-UHFFFAOYSA-N;368.44;5.14;49799371;CHEMBL1172836;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176651/target=_blank>CHEMBL1176651</a>;;-4.11;Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.: Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway. Bioorg Med Chem, Volume 18 (13), 2010;PAMPA;0.00007762471166286911
MM474403;MM474403;CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2cc[nH]c2c1;VTUGOOXWWOIQNC-UHFFFAOYSA-N;410.52;5.95;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176651/target=_blank>CHEMBL1176651</a>;;-4.15;Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.: Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway. Bioorg Med Chem, Volume 18 (13), 2010;PAMPA;0.00007079457843841373
MM474390;MM474390;CCC(c1cccc(O)c1)C(C)CN(C)C;KWTWDQCKEHXFFR-SMDDNHRTSA-N;221.34;3.08;9838022;CHEMBL1201776;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.87;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000013489628825916533
MM473102;MM473102;CC(=O)NCC(=O)NCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)c1;CRQBPOBTROOFCT-UHFFFAOYSA-N;462.55;3.57;49862333;CHEMBL1209274;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211974/target=_blank>CHEMBL1211974</a>;;-5.13;Liu H, Kuhn C, Feru F, Jacques SL, Deshmukh GD, Ye P, Rennie GR, Johnson T, Kazmirski S, Low S, Coli R, Ding YH, Cheng AC, Tecle H, English JM, Stanton R, Wu JC.: Enhanced selectivity profile of pyrazole-urea based DFG-out p38alpha inhibitors. Bioorg Med Chem Lett, Volume 20 (16), 2010;PAMPA;0.000007413102413009177
MM473834;MM473834;CCCCCCCc1nc(-c2ccc(CNC(=O)C3NCCC3O)cc2)no1;CMLALAZUOVTKKV-HKUYNNGSSA-N;386.5;2.59;45256914;CHEMBL1209322;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211764/target=_blank>CHEMBL1211764</a>;;-4.34;Xiang Y, Hirth B, Kane JL, Liao J, Noson KD, Yee C, Asmussen G, Fitzgerald M, Klaus C, Booker M.: Discovery of novel sphingosine kinase-1 inhibitors. Part 2. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000045708818961487516
MM473103;MM473103;CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1;WGGHULRIQOEEDJ-UHFFFAOYSA-N;498.59;4.29;49862494;CHEMBL1209482;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211974/target=_blank>CHEMBL1211974</a>;;-4.89;Liu H, Kuhn C, Feru F, Jacques SL, Deshmukh GD, Ye P, Rennie GR, Johnson T, Kazmirski S, Low S, Coli R, Ding YH, Cheng AC, Tecle H, English JM, Stanton R, Wu JC.: Enhanced selectivity profile of pyrazole-urea based DFG-out p38alpha inhibitors. Bioorg Med Chem Lett, Volume 20 (16), 2010;PAMPA;0.000012882495516931348
MM473104;MM473104;Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1;RSYZKXWSKXKYNU-UHFFFAOYSA-N;485.59;4.64;49862558;CHEMBL1209564;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211974/target=_blank>CHEMBL1211974</a>;;-5.32;Liu H, Kuhn C, Feru F, Jacques SL, Deshmukh GD, Ye P, Rennie GR, Johnson T, Kazmirski S, Low S, Coli R, Ding YH, Cheng AC, Tecle H, English JM, Stanton R, Wu JC.: Enhanced selectivity profile of pyrazole-urea based DFG-out p38alpha inhibitors. Bioorg Med Chem Lett, Volume 20 (16), 2010;PAMPA;0.00000478630092322638
MM473835;MM473835;CC(NC(=O)C1NCCC1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1;GDJANRNMFHNVOW-DCPHZVHLSA-N;398.51;2.76;46911228;CHEMBL1209617;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211764/target=_blank>CHEMBL1211764</a>;;-4.31;Xiang Y, Hirth B, Kane JL, Liao J, Noson KD, Yee C, Asmussen G, Fitzgerald M, Klaus C, Booker M.: Discovery of novel sphingosine kinase-1 inhibitors. Part 2. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.00004897788193684466
MM473836;MM473836;CC(NC(=O)C1NCCC1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1;GWRUOXQHIKZCTE-ZRCAFCQKSA-N;412.53;3.15;49862647;CHEMBL1209685;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211764/target=_blank>CHEMBL1211764</a>;;-4.24;Xiang Y, Hirth B, Kane JL, Liao J, Noson KD, Yee C, Asmussen G, Fitzgerald M, Klaus C, Booker M.: Discovery of novel sphingosine kinase-1 inhibitors. Part 2. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000057543993733715664
MM473837;MM473837;CCC(NC(=O)C1NCCC1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1;OLDDAHJZTORONS-ONTIZHBOSA-N;426.56;3.54;46911229;CHEMBL1209686;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211764/target=_blank>CHEMBL1211764</a>;;-4.36;Xiang Y, Hirth B, Kane JL, Liao J, Noson KD, Yee C, Asmussen G, Fitzgerald M, Klaus C, Booker M.: Discovery of novel sphingosine kinase-1 inhibitors. Part 2. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000043651583224016566
MM474509;MM474509;CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1;YASAKCUCGLMORW-UHFFFAOYSA-N;357.44;2.49;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.12;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000007585775750291836
MM473101;MM473101;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1C;CMZXJSAVTRAMNW-UHFFFAOYSA-N;411.55;3.89;49862905;CHEMBL1210084;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.63;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000023442288153199226
MM473100;MM473100;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl;DOPXZUHPZHYPBJ-UHFFFAOYSA-N;431.96;4.24;49862906;CHEMBL1210085;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.42;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000003801893963205613
MM473099;MM473099;CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1;QGLWUTISHLFURW-UHFFFAOYSA-N;492.6;4.66;49862929;CHEMBL1210142;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.86;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000013803842646028838
MM473098;MM473098;CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F;YTAVDPJGDIZDSB-UHFFFAOYSA-N;458.58;4.23;49862930;CHEMBL1210143;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.62;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000023988329190194897
MM473097;MM473097;CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1;WXIPBSOPCYLJTO-UHFFFAOYSA-N;488.63;4.98;49862931;CHEMBL1210144;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.68;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000020892961308540407
MM473096;MM473096;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1;XQGOSGUJZCQEOJ-UHFFFAOYSA-N;491.61;5.39;46911015;CHEMBL1210207;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-6.34;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.00000045708818961487516
MM473095;MM473095;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1;NCVQBIQQTNMSSG-UHFFFAOYSA-N;473.62;5.25;49862960;CHEMBL1210208;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-6.19;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000000645654229034655
MM473094;MM473094;CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1;AKCGOXREZJOGPS-UHFFFAOYSA-N;506.62;5.12;49862961;CHEMBL1210209;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.91;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000012302687708123811
MM473093;MM473093;CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1;VGTBCHGQRVWGCK-UHFFFAOYSA-N;554.67;5.84;49862962;CHEMBL1210210;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-6.85;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.00000014125375446227555
MM473092;MM473092;CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F;NYHCZXKEQVHUAS-UHFFFAOYSA-N;430.52;3.45;49862994;CHEMBL1210268;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.53;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000002951209226666384
MM473090;MM473090;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F;QCJRQVJPUYADQP-UHFFFAOYSA-N;415.51;3.72;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.46;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.000003467368504525317
MM473089;MM473089;CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1;XOKQXPCDCRWFMF-UHFFFAOYSA-N;505.63;5.78;49863044;CHEMBL1210375;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.81;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000015488166189124828
MM473088;MM473088;CCOc1cc(CN2CC(NC(=O)c3cncc(C)c3)C2)cc(OCC)c1F;WISBOMVTORMKRV-UHFFFAOYSA-N;387.46;2.94;49863045;CHEMBL1210376;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.71;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000019498445997580454
MM473147;MM473147;NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(N=C(N)N)cc1)C(=O)NCc1ccccc1;HNFKXYNROBMUAI-ZXRKZBAXSA-N;653.79;1.14;46900727;CHEMBL1213699;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.33;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000004677351412871981
MM473149;MM473149;NC(N)=NCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1;FVKULCSGIXKHIC-HVCNVCAESA-N;605.75;-0.15;49863571;CHEMBL1213702;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.02;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000009549925860214369
MM473148;MM473148;NC(N)=NCCCC(N)C(=O)NC(Cc1ccc(N=C(N)N)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1;WINIFJNDPLPGFU-ZXRKZBAXSA-N;653.79;1.14;46900729;CHEMBL1213703;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.42;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.00000038018939632056126
MM473146;MM473146;NC(N)=NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCc1ccccc1;HMRLQEZRHQRGFB-HVCNVCAESA-N;605.75;-0.15;49863969;CHEMBL1214623;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.11;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000007762471166286911
MM473142;MM473142;NC(N)=NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NCc1ccccc1;HRWXERFIJUKLGF-VABKMULXSA-N;566.71;-0.63;49863970;CHEMBL1214624;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-5.64;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000022908676527677747
MM473144;MM473144;NC(N)=NCCCC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1;RIYVSJKWUAHLBF-YCVJPRETSA-N;642.81;0.96;46900554;CHEMBL1214625;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.38;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000004168693834703355
MM474404;MM474404;Cc1nc2nc(C(=O)N3CCCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN;BULFOJDUFCMBCV-UHFFFAOYSA-N;404.3;3.71;11567606;CHEMBL1214942;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1218974/target=_blank>CHEMBL1218974</a>;;-4.29;Meng W, Brigance RP, Chao HJ, Fura A, Harrity T, Marcinkeviciene J, O'Connor SP, Tamura JK, Xie D, Zhang Y, Klei HE, Kish K, Weigelt CA, Turdi H, Wang A, Zahler R, Kirby MS, Hamann LG.: Discovery of 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as potent, selective dipeptidyl peptidase-4 (DPP4) inhibitors. J Med Chem, Volume 53 (15), 2010;PAMPA;0.00005128613839913648
MM473105;MM473105;CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)C1;SGRMXGOTTNMVGI-PMACEKPBSA-N;521;1.79;11752747;CHEMBL1221537;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1227183/target=_blank>CHEMBL1227183</a>;;-6.34;Anselm L, Banner DW, Benz J, Zbinden KG, Himber J, Hilpert H, Huber W, Kuhn B, Mary JL, Otteneder MB, Panday N, Ricklin F, Stahl M, Thomi S, Haap W.: Discovery of a factor Xa inhibitor (3R,4R)-1-(2,2-difluoro-ethyl)-pyrrolidine-3,4-dicarboxylic acid 3-[(5-chloro-pyridin-2-yl)-amide] 4-[[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenyl]-amide] as a clinical candidate. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00000045708818961487516
MM474407;MM474407;O=C(Nc1ccc(F)nc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;KXJSNGUMWGPTMJ-KRWDZBQOSA-N;447.48;3.22;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.11;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00007762471166286911
MM474408;MM474408;O=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;XXGADWBTSMHVDF-INIZCTEOSA-N;432.46;3.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.14;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00007244359600749906
MM474409;MM474409;O=C(c1ccc(F)nc1)N1CCC[C@@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;XXGADWBTSMHVDF-MRXNPFEDSA-N;432.46;3.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.03;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00009332543007969905
MM474410;MM474410;O=C1CC[C@@H](c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)N1C(=O)c1ccc(F)nc1;NDHRVVQUROWSOW-INIZCTEOSA-N;446.45;3.11;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.22;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.000060255958607435806
MM474412;MM474412;O=C(Nc1ccc(F)nc1)C1=C(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)CCC1;QNHVQEHQTFEODG-UHFFFAOYSA-N;444.47;4.18;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.09;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00008128305161640995
MM474413;MM474413;O=C(NCc1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1)c1ccc(F)nc1;FQECDJFBKXFTIW-UHFFFAOYSA-N;392.4;2.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.28;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00005248074602497723
MM474387;MM474387;CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13;JAQUASYNZVUNQP-PVAVHDDUSA-N;257.38;3.08;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.27;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000005370317963702533
MM474414;MM474414;CC(NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccc(F)cc1)C(=O)OC1CCCCC1;RJMVGAZAYOUNNR-WQZFGADUSA-N;587.51;2.72;49781718;CHEMBL1256261;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261497/target=_blank>CHEMBL1261497</a>;;-6.31;Sofia MJ, Bao D, Chang W, Du J, Nagarathnam D, Rachakonda S, Reddy PG, Ross BS, Wang P, Zhang HR, Bansal S, Espiritu C, Keilman M, Lam AM, Steuer HM, Niu C, Otto MJ, Furman PA.: Discovery of a Î˛-d-2'-deoxy-2'-Î±-fluoro-2'-Î˛-C-methyluridine nucleotide prodrug (PSI-7977) for the treatment of hepatitis C virus. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0000004897788193684466
MM474415;MM474415;CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1;TTZHDVOVKQGIBA-IAAJYNJHSA-N;529.46;1.66;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261497/target=_blank>CHEMBL1261497</a>;;-7.34;Sofia MJ, Bao D, Chang W, Du J, Nagarathnam D, Rachakonda S, Reddy PG, Ross BS, Wang P, Zhang HR, Bansal S, Espiritu C, Keilman M, Lam AM, Steuer HM, Niu C, Otto MJ, Furman PA.: Discovery of a Î˛-d-2'-deoxy-2'-Î±-fluoro-2'-Î˛-C-methyluridine nucleotide prodrug (PSI-7977) for the treatment of hepatitis C virus. J Med Chem, Volume 53 (19), 2010;PAMPA;0.00000004570881896148752
MM472567;MM472567;Cc1c(-c2c(C)c(=O)c3c(C(=O)NCC(C)c4ccccc4)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2c1O;BBLHWQAOYOUAEN-UHFFFAOYSA-N;728.75;5.67;136002684;CHEMBL1269070;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-7.88;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.000000013182567385564074
MM472569;MM472569;Cc1c(-c2c(C)c(=O)c3c(CCC4CCCCC4)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(CCC3CCCCC3)c2c1O;CNRDVELNWXCONS-UHFFFAOYSA-N;626.75;7.63;136032535;CHEMBL1269074;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-5.82;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.0000015135612484362072
MM472570;MM472570;CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O;IVBKZDLBSIWCDU-UHFFFAOYSA-N;614.65;6.17;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-6.58;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.00000026302679918953816
MM472571;MM472571;Cc1ccc(CCc2c3c(=O)c(C)c(-c4c(C)c(O)c5c(CCc6ccc(C)cc6)c(O)c(O)cc5c4O)c(=O)c-3cc(=O)c2=O)cc1;KPHBSOQOTONLSS-UHFFFAOYSA-N;642.7;6.79;136183442;CHEMBL1269076;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-5.59;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.0000025703957827688647
MM472572;MM472572;Cc1c(-c2c(C)c(=O)c3c(CCCc4ccccc4)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(CCCc3ccccc3)c2c1O;UHLVJEYCYRBSHE-UHFFFAOYSA-N;642.7;6.95;136183443;CHEMBL1269077;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-6.65;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.00000022387211385683377
MM472573;MM472573;Cc1c(-c2c(C)c(=O)c3c(Cc4ccccc4)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(Cc3ccccc3)c2c1O;IEJPMWKHSOLTHK-UHFFFAOYSA-N;586.6;5.78;136183446;CHEMBL1269107;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-7.11;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.00000007762471166286912
MM473108;MM473108;NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cccs1;CEKJXDVQNFUQAV-UHFFFAOYSA-N;285.33;1.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-5.2;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.00000630957344480193
MM473107;MM473107;NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccsc1;GIEWZQNAONSKKX-UHFFFAOYSA-N;285.33;1.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-4.73;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.000018620871366628657
MM473113;MM473113;O=C(NO)c1cnc(N2CC3CN(Cc4ccc5ccccc5c4)CC3C2)nc1;KPGKJQJLWZJYMJ-BGYRXZFFSA-N;389.46;2.32;50898619;CHEMBL1270139;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273126/target=_blank>CHEMBL1273126</a>;;-6.3;Donald AD, Clark VL, Patel S, Day FA, Rowlands MG, Wibata J, Stimson L, Hardcastle A, Eccles SA, McNamara D, Needham LA, Raynaud FI, Aherne W, Moffat DF.: Design and synthesis of novel pyrimidine hydroxamic acid inhibitors of histone deacetylases. Bioorg Med Chem Lett, Volume 20 (22), 2010;PAMPA;0.0000005011872336272725
MM473112;MM473112;NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1;VOQXQYXTZZHYBF-UHFFFAOYSA-N;279.3;1.82;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-5.22;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.000006025595860743581
MM473110;MM473110;NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccnc(N)n2)c1I;ZFUUZACDRUZMSC-UHFFFAOYSA-N;405.2;2.42;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-5.12;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.000007585775750291836
MM473109;MM473109;CCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1;KMOZGTUUYJFWQK-UHFFFAOYSA-N;307.36;2.31;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-4.67;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.000021379620895022323
MM473106;MM473106;NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc2sccc2c1;WPDINEQTRUOZHZ-UHFFFAOYSA-N;335.39;3.03;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-5.07;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.00000851138038202376
MM473111;MM473111;NC(=O)c1cc(-c2nc(N)ncc2F)[nH]c1-c1ccccc1;PEQPUGZELMBNKY-UHFFFAOYSA-N;297.29;1.96;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274158/target=_blank>CHEMBL1274158</a>;;-5.33;Menichincheri M, Albanese C, Alli C, Ballinari D, Bargiotti A, Caldarelli M, Ciavolella A, Cirla A, Colombo M, Colotta F, Croci V, D'Alessio R, D'Anello M, Ermoli A, Fiorentini F, Forte B, Galvani A, Giordano P, Isacchi A, Martina K, Molinari A, Moll JK, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pillan A, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Vianello P, Volpi D, Santocanale C, Vanotti E.: Cdc7 kinase inhibitors: 5-heteroaryl-3-carboxamido-2-aryl pyrroles as potential antitumor agents. 1. Lead finding. J Med Chem, Volume 53 (20), 2010;PAMPA;0.000004677351412871981
MM473115;MM473115;Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2;TUWAYASUNDRSML-UHFFFAOYSA-N;488.47;2.13;50899254;CHEMBL1271644;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1272706/target=_blank>CHEMBL1272706</a>;;-5.14;Beria I, Valsasina B, Brasca MG, Ceccarelli W, Colombo M, Cribioli S, Fachin G, Ferguson RD, Fiorentini F, Gianellini LM, Giorgini ML, Moll JK, Posteri H, Pezzetta D, Roletto F, Sola F, Tesei D, Caruso M.: 4,5-Dihydro-1H-pyrazolo[4,3-h]quinazolines as potent and selective Polo-like kinase 1 (PLK1) inhibitors. Bioorg Med Chem Lett, Volume 20 (22), 2010;PAMPA;0.000007244359600749906
MM473116;MM473116;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1;;502.5;2.47;24825755;CHEMBL1272140;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1272706/target=_blank>CHEMBL1272706</a>;;-4.3;Beria I, Valsasina B, Brasca MG, Ceccarelli W, Colombo M, Cribioli S, Fachin G, Ferguson RD, Fiorentini F, Gianellini LM, Giorgini ML, Moll JK, Posteri H, Pezzetta D, Roletto F, Sola F, Tesei D, Caruso M.: 4,5-Dihydro-1H-pyrazolo[4,3-h]quinazolines as potent and selective Polo-like kinase 1 (PLK1) inhibitors. Bioorg Med Chem Lett, Volume 20 (22), 2010;PAMPA;0.00005011872336272725
MM473116;MM473116;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1;;502.5;2.47;24825755;CHEMBL1272140;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-4.3;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.00005011872336272725
MM472566;MM472566;Cc1c(-c2c(C)c(=O)c3c(C(C)C)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(C(C)C)c2c1O;GYYXKPBLWDDQQK-UHFFFAOYSA-N;490.51;4.85;135513044;CHEMBL1272170;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-5.94;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.0000011481536214968817
MM472568;MM472568;Cc1c(-c2c(C)c(=O)c3c(CC(C)C)c(=O)c(=O)cc-3c2=O)c(O)c2cc(O)c(O)c(CC(C)C)c2c1O;QMQSAWHWCPIWPF-UHFFFAOYSA-N;518.56;5;136183441;CHEMBL1272224;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1273523/target=_blank>CHEMBL1273523</a>;;-6.17;Wei J, Kitada S, Stebbins JL, Placzek W, Zhai D, Wu B, Rega MF, Zhang Z, Cellitti J, Yang L, Dahl R, Reed JC, Pellecchia M.: Synthesis and biological evaluation of Apogossypolone derivatives as pan-active inhibitors of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem, Volume 53 (22), 2010;PAMPA;0.0000006760829753919819
MM473118;MM473118;CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1;TYWODBAOGMISNZ-UHFFFAOYSA-N;434.93;2.78;11633474;CHEMBL1289887;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-5.8;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000001584893192461114
MM473119;MM473119;CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1;SEQMPXNPBNAKCA-UHFFFAOYSA-N;468.48;3.14;11655725;CHEMBL1289999;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-5.09;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000008128305161640995
MM473120;MM473120;CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1;BPEAQTOVXXWKSB-UHFFFAOYSA-N;435.92;2.17;52948491;CHEMBL1290000;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-5.89;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000001288249551693135
MM473826;MM473826;CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1;JIIHFLNYGVNTFP-UHFFFAOYSA-N;469.47;2.54;44462785;CHEMBL1290098;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.85;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000014125375446227555
MM473827;MM473827;CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccnc(S(N)(=O)=O)c1;FJTVLRBKLVJPNG-UHFFFAOYSA-N;469.47;2.54;52943641;CHEMBL1290099;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.92;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000012022644346174132
MM473828;MM473828;CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1;PYMNZVPHYKGZHD-UHFFFAOYSA-N;435.92;2.17;52949762;CHEMBL1290206;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.89;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000012882495516931348
MM473829;MM473829;CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1;PUWNHUKCXUUPPH-UHFFFAOYSA-N;469.47;2.54;52943651;CHEMBL1290207;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.85;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000014125375446227555
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-5.49;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.000003235936569296281
MM473217;MM473217;CN(C)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1;SHVMSYDTOYCGDZ-UHFFFAOYSA-N;334.42;2.3;5040456;CHEMBL1339149;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3375693/target=_blank>CHEMBL3375693</a>;;-3.11;Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, MillĂˇn JL, Cosford ND.: Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1. Bioorg Med Chem Lett, Volume 24 (17), 2014;PAMPA;0.0007762471166286919
MM473215;MM473215;COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1;;285.32;2.84;25067463;CHEMBL1369613;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3375691/target=_blank>CHEMBL3375691</a>;;-2.89;Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, MillĂˇn JL, Cosford ND.: Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1. Bioorg Med Chem Lett, Volume 24 (17), 2014;PAMPA;0.0012882495516931337
MM473215;MM473215;COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1;;285.32;2.84;25067463;CHEMBL1369613;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3375693/target=_blank>CHEMBL3375693</a>;;-2.89;Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, MillĂˇn JL, Cosford ND.: Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1. Bioorg Med Chem Lett, Volume 24 (17), 2014;PAMPA;0.0012882495516931337
MM473405;MM473405;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C)o1;BXYBGEAXGCDRSR-UHFFFAOYSA-N;440.59;3.01;3237063;CHEMBL1389168;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.36;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0004365158322401661
MM472533;MM472533;c1ccc(-c2ccccc2)cc1;ZUOUZKKEUPVFJK-UHFFFAOYSA-N;154.21;3.35;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.95;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000001122018454301963
MM474434;MM474434;COc1ccccc1OCC(O)CO;HSRJKNPTNIJEKV-MRVPVSSYSA-N;198.22;0.43;6604218;CHEMBL1413388;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2396357/target=_blank>CHEMBL2396357</a>;;-5.2;Hadimani MB, Purohit MK, Vanampally C, Van der Ploeg R, Arballo V, Morrow D, Frizzi KE, Calcutt NA, Fernyhough P, Kotra LP.: Guaifenesin derivatives promote neurite outgrowth and protect diabetic mice from neuropathy. J Med Chem, Volume 56 (12), 2013;PAMPA;0.00000630957344480193
MM473629;MM473629;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1;ZBNZXTGUTAYRHI-UHFFFAOYSA-N;488.02;3.31;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-5.83;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000001479108388168207
MM474389;MM474389;COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314;LLPOLZWFYMWNKH-CMKMFDCUSA-N;299.37;1.93;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.04;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000009120108393559096
MM473301;MM473301;CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;WFNAKBGANONZEQ-SFHVURJKSA-N;300.83;3.68;688437;CHEMBL1473875;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3774145/target=_blank>CHEMBL3774145</a>;;-2.74;He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.: Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection. J Med Chem, Volume 59 (3), 2016;PAMPA;0.0018197008586099826
MM472622;MM472622;CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1;XAMUDJHXFNRLCY-UHFFFAOYSA-N;320.37;3.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-6.24;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.0000005754399373371567
MM472518;MM472518;CCNc1nc(Cl)nc(NC(C)C)n1;;215.69;1.78;;CHEMBL15063;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.53;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00002951209226666384
MM472518;MM472518;CCNc1nc(Cl)nc(NC(C)C)n1;;215.69;1.78;;CHEMBL15063;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.53;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00002951209226666384
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-5.3;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000005011872336272725
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3366337/target=_blank>CHEMBL3366337</a>;;-6.2;Skoda EM, Sacher JR, Kazancioglu MZ, Saha J, Wipf P.: An uncharged oxetanyl sulfoxide as a covalent modifier for improving aqueous solubility. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000000630957344480193
MM474102;MM474102;CNc1oc(-c2cccc3ccccc23)nc1C#N;DYXYXTDIFMDJIR-UHFFFAOYSA-N;249.27;3.41;664510;CHEMBL1548353;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3269736/target=_blank>CHEMBL3269736</a>;;-3.14;Rai G, Joshi N, Jung JE, Liu Y, Schultz L, Yasgar A, Perry S, Diaz G, Zhang Q, Kenyon V, Jadhav A, Simeonov A, Lo EH, van Leyen K, Maloney DJ, Holman TR.: Potent and selective inhibitors of human reticulocyte 12/15-lipoxygenase as anti-stroke therapies. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0007244359600749898
MM473216;MM473216;CN(C)C(=O)c1cccc(-n2sc3ccccc3c2=O)c1;;298.37;2.75;16749996;CHEMBL1570441;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3375693/target=_blank>CHEMBL3375693</a>;;-4.01;Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, MillĂˇn JL, Cosford ND.: Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1. Bioorg Med Chem Lett, Volume 24 (17), 2014;PAMPA;0.00009772372209558111
MM472621;MM472621;COP(=S)(OC)Oc1ccc(SC)c(C)c1;PNVJTZOFSHSLTO-UHFFFAOYSA-N;278.34;3.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-6.14;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.0000007244359600749906
MM472069;MM472069;COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C;;785.89;6.16;6436173;CHEMBL1617;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4310211/target=_blank>CHEMBL4310211</a>;;-7.22;Pasero C, D'Agostino I, De Luca F, Zamperini C, Deodato D, Truglio GI, Sannio F, Del Prete R, Ferraro T, Visaggio D, Mancini A, Guglielmi MB, Visca P, Docquier JD, Botta M.: Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization. J Med Chem, Volume 61 (20), 2018;PAMPA;0.00000006025595860743581
MM473157;MM473157;CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1;ZROSUBKIGBSZCG-UHFFFAOYSA-N;294.42;5.13;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1827449/target=_blank>CHEMBL1827449</a>;;-6.12;Kamisuki S, Shirakawa T, Kugimiya A, Abu-Elheiga L, Choo HY, Yamada K, Shimogawa H, Wakil SJ, Uesugi M.: Synthesis and evaluation of diarylthiazole derivatives that inhibit activation of sterol regulatory element-binding proteins. J Med Chem, Volume 54 (13), 2011;PAMPA;0.0000007585775750291836
MM474385;MM474385;COc1ccc2c(c1)C13CCCCC1C(C2)NCC3;ILNSWVUXAPSPEH-USXIJHARSA-N;257.38;3.04;5484286;CHEMBL1623871;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.76;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000017378008287493764
MM473816;MM473816;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F;PGCHCAHHIBWCPB-INIZCTEOSA-N;511.57;3.33;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.82;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000015135612484362072
MM473815;MM473815;Cc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2;RZTNZANVFQAZHA-ZDUSSCGKSA-N;427.44;3.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.38;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004168693834703355
MM473814;MM473814;COc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2;GHFAIKMTCXYODU-LBPRGKRZSA-N;443.44;3.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.32;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.00000478630092322638
MM473813;MM473813;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F;KZTUEUOKPCKYBS-LBPRGKRZSA-N;438.43;3.45;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-6.1;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000007943282347242822
MM473812;MM473812;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F;DSFRGIKAQFSVOE-JTQLQIEISA-N;482.4;3.99;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.3;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000005011872336272725
MM473811;MM473811;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F;CNUSCWXBRLDDER-JTQLQIEISA-N;482.4;3.99;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.41;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000003890451449942805
MM473810;MM473810;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)nc2C1)C(F)(F)F;AKNCSOCWJLAUDN-JTQLQIEISA-N;482.4;3.99;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.26;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000054954087385762485
MM473809;MM473809;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F;GXJKYQIAVVFXIE-HNNXBMFYSA-N;490.5;4.64;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-6.1;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000007943282347242822
MM473808;MM473808;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)C(F)(F)F;XICAQVBMJIEJFN-HNNXBMFYSA-N;490.5;4.64;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.38;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004168693834703355
MM473807;MM473807;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F;NDZBXHIFLMZLMT-ZDGMYTEDSA-N;497.54;4.82;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-6.05;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000008912509381337459
MM473806;MM473806;C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1)C(F)(F)F;IHLMQHFPWQMCHB-HNNXBMFYSA-N;497.54;4.47;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.48;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000033113112148259077
MM473805;MM473805;CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1;FMDCETZXKXBSAU-UHFFFAOYSA-N;428.43;3.45;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.39;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004073802778041131
MM473804;MM473804;CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1;SPASPLFBANPFIF-UHFFFAOYSA-N;443.57;3.93;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.38;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004168693834703355
MM473803;MM473803;CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1;KKVWTQYWUKZMBL-UHFFFAOYSA-N;442.46;3.69;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.26;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000054954087385762485
MM473801;MM473801;CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1;OKLLQEQVBOXGNV-UHFFFAOYSA-N;497.54;4.47;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.39;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004073802778041131
MM473800;MM473800;CS(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1;PKYPYFWOAAMLCH-UHFFFAOYSA-N;476.48;4.24;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-6.1;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000007943282347242822
MM473802;MM473802;CS(=O)(=O)c1ccc(OCCC(F)(F)F)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1;CBFIHQCACGMSHE-UHFFFAOYSA-N;482.4;3.99;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.37;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000004265795188015926
MM473799;MM473799;CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1;QMVMTEKLTFRTEL-UHFFFAOYSA-N;479.57;4.95;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.85;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000014125375446227554
MM473798;MM473798;CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1;HXKDSNZJKHAINQ-UHFFFAOYSA-N;482.43;4.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-5.19;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.000006456542290346549
MM473797;MM473797;CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)c1;NVYIUOYOCQKBAB-UHFFFAOYSA-N;455.46;2.5;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1639761/target=_blank>CHEMBL1639761</a>;;-6.05;Pinard E, Alberati D, Bender M, Borroni E, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Norcross RD, Schmid P, Wermuth R, Zimmerli D.: Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 20 (23), 2010;PAMPA;0.0000008912509381337459
MM473843;MM473843;CN(C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1;QUNYYWCMQDEBCS-UHFFFAOYSA-N;428.56;3.86;51003535;CHEMBL1641790;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-5.7;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.0000019952623149688787
MM473842;MM473842;CC(C)(C)c1ccc(NC(=O)Nc2ccc3[nH]ncc3c2)s1;VCMFTYZQQOPGHM-UHFFFAOYSA-N;314.41;4.57;53319167;CHEMBL1641798;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-5.52;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.0000030199517204020193
MM473841;MM473841;CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1;BSRFCMMJUFQEOX-UHFFFAOYSA-N;358.42;4.26;53317853;CHEMBL1641799;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-4.77;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.00001698243652461746
MM473840;MM473840;CC(C)(C)c1cc(C(=O)NC2CC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1;CKEFKLKYCNGDMN-UHFFFAOYSA-N;397.5;4.46;51003548;CHEMBL1641800;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-5.4;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.000003981071705534969
MM473839;MM473839;COCCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1;MYXPVTHRAONUPM-UHFFFAOYSA-N;415.52;3.94;51003547;CHEMBL1641801;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-5.4;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.000003981071705534969
MM473838;MM473838;CC(C)(C)c1cc(C(=O)NCCO)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1;HABLDKGVGUOHTL-UHFFFAOYSA-N;401.49;3.29;53319168;CHEMBL1641802;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1646057/target=_blank>CHEMBL1646057</a>;;-5.3;Ye P, Kuhn C, Juan M, Sharma R, Connolly B, Alton G, Liu H, Stanton R, Kablaoui NM.: Potent and selective thiophene urea-templated inhibitors of S6K. Bioorg Med Chem Lett, Volume 21 (2), 2011;PAMPA;0.000005011872336272725
MM474141;MM474141;O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;BYFXZIUNDKEGTH-UHFFFAOYSA-N;524.08;6.85;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3396031/target=_blank>CHEMBL3396031</a>;;-5.28;Sozio P, Fiorito J, Di Giacomo V, Di Stefano A, Marinelli L, Cacciatore I, Cataldi A, Pacella S, Turkez H, Parenti C, Rescifina A, Marrazzo A.: Haloperidol metabolite II prodrug: asymmetric synthesis and biological evaluation on rat C6 glioma cells. Eur J Med Chem, Volume 90, 2015;PAMPA;0.000005248074602497723
MM472575;MM472575;CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1;CLGRAWDGLMENOD-UHFFFAOYSA-N;526.52;3.17;50925411;CHEMBL1650951;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1657319/target=_blank>CHEMBL1657319</a>;;-5.5;Thoma G, Nuninger F, Falchetto R, Hermes E, Tavares GA, Vangrevelinghe E, Zerwes HG.: Identification of a potent Janus kinase 3 inhibitor with high selectivity within the Janus kinase family. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000003162277660168379
MM472589;MM472589;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl;DWTYHCYVKJONSP-UHFFFAOYSA-N;461.95;6.18;46182745;CHEMBL1651208;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-5.5;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000003162277660168379
MM472588;MM472588;CC(C)N1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O;IPHOWNGWSDCVGP-UHFFFAOYSA-N;435.91;5.65;50993963;CHEMBL1651209;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.1;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000007943282347242822
MM472587;MM472587;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC3CC3)C4=O)c2)ccc1Cl;KVJSUTHOTPIBKD-UHFFFAOYSA-N;447.92;5.65;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.5;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000003162277660168379
MM472586;MM472586;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCC3)C4=O)c2)ccc1Cl;JLNCSHRPBPSZBX-UHFFFAOYSA-N;447.92;5.79;50993965;CHEMBL1651211;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-5.6;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000025118864315095823
MM472585;MM472585;CC(C)CN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O;YZJZFZOHJRZNPA-UHFFFAOYSA-N;449.93;5.9;50993966;CHEMBL1651212;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.3;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000005011872336272725
MM472584;MM472584;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CC3)C4=O)c2)ccc1Cl;GOWMLURUVOXADH-UHFFFAOYSA-N;433.89;5.4;50993967;CHEMBL1651213;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-5.6;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000025118864315095823
MM472583;MM472583;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(c3ccccc3)C4=O)c2)ccc1Cl;WSJJJSYOUXIKQC-UHFFFAOYSA-N;469.92;6.44;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.6;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.00000025118864315095823
MM472582;MM472582;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCCC3)C4=O)c2)ccc1Cl;IBQPSJPBASPNCR-UHFFFAOYSA-N;475.97;6.57;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.5;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000003162277660168379
MM472581;MM472581;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(C(F)(F)F)cc3)C4=O)c2)ccc1Cl;UWTLBJDYPAUTTF-UHFFFAOYSA-N;551.95;7.46;53321382;CHEMBL1651216;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-7.8;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000000015848931924611143
MM472580;MM472580;CC(C)CCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O;IMHMIERAXZPLJV-UHFFFAOYSA-N;463.96;6.29;50994051;CHEMBL1651217;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-5.8;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000001584893192461114
MM472579;MM472579;CCCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O;PPCPRTGTJBOFEI-UHFFFAOYSA-N;435.91;5.65;50994052;CHEMBL1651218;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-4.9;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000012589254117941661
MM472578;MM472578;O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl;ZQBPXBADOJMCRU-UHFFFAOYSA-N;479.99;6.78;46182736;CHEMBL1651219;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-5.4;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000003981071705534969
MM472577;MM472577;O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)oc4c3)c2)ccc1Cl;RGJRUFROGILIAI-UHFFFAOYSA-N;463.92;6.31;50994757;CHEMBL1651220;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.3;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000005011872336272725
MM472576;MM472576;O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CCN(C3CCCC3)C4=O)c2)ccc1Cl;OAQBFIUKZFPSMN-UHFFFAOYSA-N;475.97;6.23;50994823;CHEMBL1651221;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.1;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.0000007943282347242822
MM473124;MM473124;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1Cl;ZUOUNFWNIKLCLI-UMSFTDKQSA-N;674.29;5.16;53326714;CHEMBL1683147;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-6.8;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.0000001584893192461114
MM473125;MM473125;O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1F;ZDMDLPSBBZSJEE-UMSFTDKQSA-N;657.83;4.64;53322827;CHEMBL1683148;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-6.18;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.0000006606934480075964
MM473126;MM473126;CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1;FNWMFLJWSOZBPX-UMSFTDKQSA-N;630.87;5.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-5.8;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000001584893192461114
MM473127;MM473127;CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1;NUEAGESSSAENGD-XIFFEERXSA-N;631.86;4.45;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-5.14;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000007244359600749906
MM473128;MM473128;O=C(NC1(C(=O)N[C@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc2ccccc2c1;ZXRIWIVIXXWDGK-PGUFJCEWSA-N;610.84;5.43;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-5.22;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000006025595860743581
MM473129;MM473129;O=C(NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1cc2ccccc2cn1;ONUCNPNYIMMSHV-MGBGTMOVSA-N;611.83;4.83;52918297;CHEMBL1683152;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-4.81;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000015488166189124828
MM473130;MM473130;COc1cc2ccccc2cc1C(=O)NC1(C(=O)NC(CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1;MOPFRPUDCVVVPA-UUWRZZSWSA-N;640.87;5.44;53317584;CHEMBL1683153;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-4.92;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000012022644346174132
MM473131;MM473131;COc1c(C(=O)NC2(C(=O)NC(CCCN3CCN(CC4CCOCC4)CC3)Cc3ccccc3)CCCC2)ccc2ccccc12;OTLFJNPFYBOAPG-MGBGTMOVSA-N;640.87;5.44;52918299;CHEMBL1683154;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1687458/target=_blank>CHEMBL1687458</a>;;-5.17;Ettorre A, D'Andrea P, Mauro S, Porcelloni M, Rossi C, Altamura M, Catalioto RM, Giuliani S, Maggi CA, Fattori D.: hNK2 receptor antagonists. The use of intramolecular hydrogen bonding to increase solubility and membrane permeability. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.000006760829753919819
MM473132;MM473132;Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1;MBFRJCJPZMFFMU-UHFFFAOYSA-N;291.74;1.31;51346899;CHEMBL1683575;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1685366/target=_blank>CHEMBL1685366</a>;;-5.59;Atkinson KA, Beretta EE, Brown JA, Castrodad M, Chen Y, Cosgrove JM, Du P, Litchfield J, Makowski M, Martin K, McLellan TJ, Neagu C, Perry DA, Piotrowski DW, Steppan CM, Trilles R.: N-benzylimidazole carboxamides as potent, orally active stearoylCoA desaturase-1 inhibitors. Bioorg Med Chem Lett, Volume 21 (6), 2011;PAMPA;0.0000025703957827688647
MM473289;MM473289;Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1;WZVLQVVHYKFKAZ-UHFFFAOYSA-N;376.42;1.44;24889936;CHEMBL1684986;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.72;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.0000019054607179632483
MM473133;MM473133;N#Cc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1;LTPGKAICNBCBPT-UHFFFAOYSA-N;335.41;2.42;46865097;CHEMBL1688365;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1696012/target=_blank>CHEMBL1696012</a>;;-5.66;Zhou Y, Manka JT, Rodriguez AL, Weaver CD, Days EL, Vinson PN, Jadhav S, Hermann EJ, Jones CK, Conn PJ, Lindsley CW, Stauffer SR.: Discovery of N-Aryl Piperazines as Selective mGlu(5) Potentiators with Efficacy in a Rodent Model Predictive of Anti-Psychotic Activity. ACS Med Chem Lett, Volume 1 (8), 2010;PAMPA;0.0000021877616239495517
MM473155;MM473155;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1;QHLVBNKYJGBCQJ-UHFFFAOYSA-N;532.53;1.92;49792852;CHEMBL1738758;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-4.3;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.00005011872336272725
MM473333;MM473333;Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O;DTGFDMHLQGULMA-UHFFFAOYSA-N;297.74;4.56;626798;CHEMBL1738980;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-6.64;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.00000022908676527677748
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;MM00306;CC(C)(C)NCC(O)c1cc(O)cc(O)c1;XWTYSIMOBUGWOL-UHFFFAOYSA-N;225.29;1.52;5403;CHEMBL1760;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.4;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000003981071705534969
MM474724;MM474724;CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1;UCPWBEUDVDWSCD-UHFFFAOYSA-N;411.53;3.46;11350427;CHEMBL1761514;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.6;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000025118864315095822
MM473136;MM473136;CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NCCc3ccccc3)c2c1;VGDFCPGJKLCUFL-VMPREFPWSA-N;631.91;5.04;52938733;CHEMBL1766258;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-5.28;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.000005248074602497723
MM473139;MM473139;NCCCCC(N)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCCN)C(N)=O;DAQIVHRRKUXAAO-HJOGWXRNSA-N;496.66;0.94;54580450;CHEMBL1766259;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-7.22;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.00000006025595860743581
MM473140;MM473140;NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1;BSQXTFKJAMCRFM-ONTIZHBOSA-N;552.68;-0.87;52936538;CHEMBL1766260;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.08;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000008317637711026709
MM473141;MM473141;NCCCCC(N)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCCN)C(=O)NCc1ccccc1;FSHXZOMORWHEPF-CHQNGUEUSA-N;586.78;2.77;52936626;CHEMBL1766261;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.59;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000002570395782768865
MM473145;MM473145;NC(N)=Nc1ccc(CC(N)C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)NC(Cc2ccc(N=C(N)N)cc2)C(=O)NCc2ccccc2)cc1;SGBUNANFYAIBCR-FSEITFBQSA-N;738.9;3.61;52936627;CHEMBL1766262;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.05;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000008912509381337459
MM473150;MM473150;c1ccc(Cc2ncc3c(n2)CCNCC3)cc1;CZWQBSKNHUVZLI-UHFFFAOYSA-N;239.32;1.76;25070582;CHEMBL1770373;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1772824/target=_blank>CHEMBL1772824</a>;;-4.55;Andrews MD, Fish PV, Blagg J, Brabham TK, Brennan PE, Bridgeland A, Brown AD, Bungay PJ, Conlon KM, Edmunds NJ, af Forselles K, Gibbons CP, Green MP, Hanton G, Holbrook M, Jessiman AS, McIntosh K, McMurray G, Nichols CL, Root JA, Storer RI, Sutton MR, Ward RV, Westbrook D, Whitlock GA.: Pyrimido[4,5-d]azepines as potent and selective 5-HT2C receptor agonists: design, synthesis, and evaluation of PF-3246799 as a treatment for urinary incontinence. Bioorg Med Chem Lett, Volume 21 (9), 2011;PAMPA;0.00002818382931264455
MM473153;MM473153;CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1;DFKJNGVBNCASDM-UHFFFAOYSA-N;499.5;3.44;54585267;CHEMBL1774327;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-4.33;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.00004677351412871981
MM473154;MM473154;CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1;UPGSUYGNMGTTGT-UHFFFAOYSA-N;500.53;4.13;54582373;CHEMBL1774328;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-4.43;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.00003715352290971728
MM473151;MM473151;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCN)CC4)c2)CC1;FNVWTCCOPVJPNB-UHFFFAOYSA-N;531.54;1.89;54587248;CHEMBL1774337;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-5.3;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.000005011872336272725
MM473152;MM473152;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCN)CC4)c2)CC1;YALDCBLTYPJUTR-UHFFFAOYSA-N;545.57;2.28;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1777615/target=_blank>CHEMBL1777615</a>;;-5.4;Beria I, Bossi RT, Brasca MG, Caruso M, Ceccarelli W, Fachin G, Fasolini M, Forte B, Fiorentini F, Pesenti E, Pezzetta D, Posteri H, Scolaro A, Re Depaolini S, Valsasina B.: NMS-P937, a 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivative as potent and selective Polo-like kinase 1 inhibitor. Bioorg Med Chem Lett, Volume 21 (10), 2011;PAMPA;0.000003981071705534969
MM471572;MM471572;ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1;;495.05;4.97;52951665;CHEMBL1775035;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.00001
MM471571;MM471571;Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;;529.5;5.63;52951664;CHEMBL1775036;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073061/target=_blank>CHEMBL2073061</a>;;-5.52;Radi M, Evensen L, Dreassi E, Zamperini C, Caporicci M, Falchi F, Musumeci F, Schenone S, Lorens JB, Botta M.: A combined targeted/phenotypic approach for the identification of new antiangiogenics agents active on a zebrafish model: from in silico screening to cyclodextrin formulation. Bioorg Med Chem Lett, Volume 22 (17), 2012;PAMPA;0.0000030199517204020193
MM471571;MM471571;Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;;529.5;5.63;52951664;CHEMBL1775036;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.02;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000009549925860214369
MM473117;MM473117;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1;VPWDLLHGBJTELF-UHFFFAOYSA-N;534.52;2.9;56675140;CHEMBL1793892;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1272706/target=_blank>CHEMBL1272706</a>;;-4.3;Beria I, Valsasina B, Brasca MG, Ceccarelli W, Colombo M, Cribioli S, Fachin G, Ferguson RD, Fiorentini F, Gianellini LM, Giorgini ML, Moll JK, Posteri H, Pezzetta D, Roletto F, Sola F, Tesei D, Caruso M.: 4,5-Dihydro-1H-pyrazolo[4,3-h]quinazolines as potent and selective Polo-like kinase 1 (PLK1) inhibitors. Bioorg Med Chem Lett, Volume 20 (22), 2010;PAMPA;0.00005011872336272725
MM473114;MM473114;C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2;IWNBRVJHAXKTLL-UHFFFAOYSA-N;514.51;3.03;56657856;CHEMBL1793896;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1272706/target=_blank>CHEMBL1272706</a>;;-4.71;Beria I, Valsasina B, Brasca MG, Ceccarelli W, Colombo M, Cribioli S, Fachin G, Ferguson RD, Fiorentini F, Gianellini LM, Giorgini ML, Moll JK, Posteri H, Pezzetta D, Roletto F, Sola F, Tesei D, Caruso M.: 4,5-Dihydro-1H-pyrazolo[4,3-h]quinazolines as potent and selective Polo-like kinase 1 (PLK1) inhibitors. Bioorg Med Chem Lett, Volume 20 (22), 2010;PAMPA;0.000019498445997580456
MM472593;MM472593;COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1;UYZZOIIIXKXPFB-JGLNRKDHSA-N;424.83;0.97;49856159;CHEMBL1802187;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.6;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000025118864315095822
MM472594;MM472594;COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2Cl)cc1;ZMJKGQUTBTUUJI-JGLNRKDHSA-N;424.83;0.97;49856160;CHEMBL1802188;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.72;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000019054607179632484
MM472595;MM472595;COC(=O)c1ccc(-c2cc(Cl)c(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1;LGMPJLJIHTWSMR-GFAJBQDWSA-N;459.28;1.63;49856161;CHEMBL1802190;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.29;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.00005128613839913648
MM472596;MM472596;COC(=O)c1ccc(-c2c(Cl)cc(OC3OC(CO)C(O)C(O)C3O)cc2Cl)cc1;PRHJCSVIPWVXNC-XMUPAAEVSA-N;459.28;1.63;49856162;CHEMBL1802191;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.4;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000039810717055349695
MM472598;MM472598;COC(=O)c1ccc(-c2ccc(Cl)c(OC3OC(CO)C(O)C(O)C3O)c2)cc1;WDDBPKRIAIETTE-JGLNRKDHSA-N;424.83;0.97;49856356;CHEMBL1802194;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1805241/target=_blank>CHEMBL1805241</a>;;-4.69;Klein T, Abgottspon D, Wittwer M, Rabbani S, Herold J, Jiang X, Kleeb S, LĂĽthi C, Scharenberg M, BezenĂ§on J, Gubler E, Pang L, Smiesko M, Cutting B, Schwardt O, Ernst B.: FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation. J Med Chem, Volume 53 (24), 2010;PAMPA;0.000020417379446695274
MM473156;MM473156;CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1;OWVIKBRKPCTDEP-UHFFFAOYSA-N;372.53;3.88;44599828;CHEMBL1818341;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1820287/target=_blank>CHEMBL1820287</a>;;-4.72;Verhoest PR, Basak AS, Parikh V, Hayward M, Kauffman GW, Paradis V, McHardy SF, McLean S, Grimwood S, Schmidt AW, Vanase-Frawley M, Freeman J, Van Deusen J, Cox L, Wong D, Liras S.: Design and discovery of a selective small molecule Îş opioid antagonist (2-methyl-N-((2'-(pyrrolidin-1-ylsulfonyl)biphenyl-4-yl)methyl)propan-1-amine, PF-4455242). J Med Chem, Volume 54 (16), 2011;PAMPA;0.000019054607179632484
MM473158;MM473158;CCCc1cc(-c2nc(-c3ccc(NC(C)C)cc3)cs2)ccn1;GOKVUOGCZQKXQS-UHFFFAOYSA-N;337.49;5.64;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1827449/target=_blank>CHEMBL1827449</a>;;-5.98;Kamisuki S, Shirakawa T, Kugimiya A, Abu-Elheiga L, Choo HY, Yamada K, Shimogawa H, Wakil SJ, Uesugi M.: Synthesis and evaluation of diarylthiazole derivatives that inhibit activation of sterol regulatory element-binding proteins. J Med Chem, Volume 54 (13), 2011;PAMPA;0.0000010471285480508985
MM473159;MM473159;CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1;OWAXXHRQPWGNTG-UHFFFAOYSA-N;373.5;4.2;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1827449/target=_blank>CHEMBL1827449</a>;;-4.82;Kamisuki S, Shirakawa T, Kugimiya A, Abu-Elheiga L, Choo HY, Yamada K, Shimogawa H, Wakil SJ, Uesugi M.: Synthesis and evaluation of diarylthiazole derivatives that inhibit activation of sterol regulatory element-binding proteins. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000015135612484362071
MM471604;MM471604;CN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1;;385.47;3.93;46869326;CHEMBL1830042;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1833199/target=_blank>CHEMBL1833199</a>;;-4.79;Lu K, Jiang Y, Chen B, Eldemenky EM, Ma G, Packiarajan M, Chandrasena G, White AD, Jones KA, Li B, Hong SP.: Strategies to lower the Pgp efflux liability in a series of potent indole azetidine MCHR1 antagonists. Bioorg Med Chem Lett, Volume 21 (18), 2011;PAMPA;0.0000162181009735893
MM473170;MM473170;c1ccc(Nc2nc3c(s2)CCc2[nH]ncc2-3)nc1;MIOXQGMSPSEKCA-UHFFFAOYSA-N;269.33;2.77;46700737;CHEMBL1830698;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.52;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000030199517204020193
MM473169;MM473169;c1cncc(Nc2nc3c(s2)CCc2[nH]ncc2-3)c1;YLMCUXMPYWJRLT-UHFFFAOYSA-N;269.33;2.77;53387559;CHEMBL1830699;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.73;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000018620871366628657
MM473168;MM473168;c1cc(Nc2nc3c(s2)CCc2[nH]ncc2-3)ccn1;FWQQWRMZPAVZRS-UHFFFAOYSA-N;269.33;2.77;53387560;CHEMBL1830700;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.6;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000025118864315095823
MM473165;MM473165;c1cnc(Nc2nc3c(s2)CCc2[nH]ncc2-3)nc1;DYTOOFWBTYQIBR-UHFFFAOYSA-N;270.32;2.17;46836714;CHEMBL1830702;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.47;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000033884415613920275
MM473167;MM473167;Cc1ccnc(Nc2nc3c(s2)CCc2[nH]ncc2-3)c1;QVXRVZDGANBLSG-UHFFFAOYSA-N;283.36;3.08;53387722;CHEMBL1830703;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.91;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.00001230268770812381
MM473166;MM473166;Cc1ccc(Nc2nc3c(s2)CCc2[nH]ncc2-3)nc1;JZQMRRNRLNOLIP-UHFFFAOYSA-N;283.36;3.08;53387723;CHEMBL1830704;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.72;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000019054607179632483
MM473164;MM473164;Cc1cccc(Nc2nc3c(s2)CCc2[nH]ncc2-3)n1;XVAGDGYSYFRXHH-UHFFFAOYSA-N;283.36;3.08;46836497;CHEMBL1830705;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.7;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000019952623149688787
MM473163;MM473163;Cc1cc(C)nc(Nc2nc3c(s2)CCc2[nH]ncc2-3)c1;MOSHYIZCRFOVQT-UHFFFAOYSA-N;297.39;3.39;53387724;CHEMBL1830706;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-6;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000001
MM473162;MM473162;c1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1;DBISXWCOHGUFSF-UHFFFAOYSA-N;283.36;3.16;46836562;CHEMBL1830707;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.03;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000009332543007969906
MM473161;MM473161;c1cncc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)c1;RZBNNZQLMKBBNX-UHFFFAOYSA-N;283.36;3.16;53387725;CHEMBL1830708;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.46;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.00003467368504525317
MM473160;MM473160;c1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)ncn1;NGZOBRYWWQNTCK-UHFFFAOYSA-N;284.35;2.56;53387726;CHEMBL1830709;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.39;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000407380277804113
MM473171;MM473171;c1cnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)cn1;UAZAFDBTOFCZMD-UHFFFAOYSA-N;284.35;2.56;53387727;CHEMBL1830710;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.42;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000003801893963205613
MM473172;MM473172;c1cnc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nc1;HYJWPTWQMAYKAM-UHFFFAOYSA-N;284.35;2.56;46836713;CHEMBL1830711;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.82;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.0000015135612484362072
MM473173;MM473173;c1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)[nH]n1;MEAAZOQWXGTOJX-UHFFFAOYSA-N;272.34;2.49;53387882;CHEMBL1830712;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.6;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000025118864315095822
MM473174;MM473174;Cc1cc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n[nH]1;GJMAJJZUVKDXAJ-UHFFFAOYSA-N;286.36;2.8;53387883;CHEMBL1830713;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.82;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000015135612484362071
MM473175;MM473175;Cn1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1;DHEKTOPEFWQDPU-UHFFFAOYSA-N;286.36;2.5;46836715;CHEMBL1830714;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.72;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000019054607179632484
MM473176;MM473176;Cc1ccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)nn1;UUBXQAQLUVZNFP-UHFFFAOYSA-N;298.38;2.86;53387885;CHEMBL1830896;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-4.51;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.00003090295432513592
MM473177;MM473177;c1n[nH]c2c1-c1nc(NC3CCCCC3)sc1CCC2;VKUVUAOMIMXLNY-UHFFFAOYSA-N;288.42;3.77;53387886;CHEMBL1830897;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.55;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000002818382931264455
MM473178;MM473178;Cc1cccnc1Nc1nc2c(s1)CCCc1[nH]ncc1-2;VYMFSHRJSVAJCD-UHFFFAOYSA-N;297.39;3.47;53387887;CHEMBL1830898;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1831602/target=_blank>CHEMBL1831602</a>;;-5.1;Hong SP, Liu KG, Ma G, Sabio M, Uberti MA, Bacolod MD, Peterson J, Zou ZZ, Robichaud AJ, Doller D.: Tricyclic thiazolopyrazole derivatives as metabotropic glutamate receptor 4 positive allosteric modulators. J Med Chem, Volume 54 (14), 2011;PAMPA;0.000007943282347242822
MM473191;MM473191;Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1;HCOIQQJHIUTQMB-UHFFFAOYSA-N;337.38;2.66;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1839693/target=_blank>CHEMBL1839693</a>;;-4.33;Morley A, Tomkinson N, Cook A, MacDonald C, Weaver R, King S, Jenkinson L, Unitt J, McCrae C, Phillips T.: Effect of lipophilicity modulation on inhibition of human rhinovirus capsid binders. Bioorg Med Chem Lett, Volume 21 (20), 2011;PAMPA;0.00004677351412871981
MM471002;MM471002;CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1;YQKKZNSKOPPFHY-UHFFFAOYSA-N;395.92;5.19;53484203;CHEMBL1836673;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-6.6;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00000025118864315095823
MM471003;MM471003;CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;JSXXDWHFXXQDDJ-UHFFFAOYSA-N;454.4;5.86;56682663;CHEMBL1836680;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-8;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00000001
MM471003;MM471003;CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;JSXXDWHFXXQDDJ-UHFFFAOYSA-N;454.4;5.86;56682663;CHEMBL1836680;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2411066/target=_blank>CHEMBL2411066</a>;;-8;Vignaroli G, Zamperini C, Dreassi E, Radi M, Angelucci A, SanitĂ  P, Crespan E, Kissova M, Maga G, Schenone S, Musumeci F, Botta M.: Pyrazolo[3,4-d]pyrimidine Prodrugs: Strategic Optimization of the Aqueous Solubility of Dual Src/Abl Inhibitors. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.00000001
MM473198;MM473198;CN(C)CCOc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1;FCIITKQVFRCXQN-UHFFFAOYSA-N;396.37;1.71;56665641;CHEMBL1836882;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-5.89;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.000001288249551693135
MM473192;MM473192;CN(C)CCNc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1;VJQJILGCYUBXMO-UHFFFAOYSA-N;395.39;1.74;56665642;CHEMBL1836883;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-7;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000001
MM473200;MM473200;Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(OCCN2CCCC2)nc1;UBAJSVZYTYHQSD-UHFFFAOYSA-N;422.41;2.24;56679241;CHEMBL1836884;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-5.33;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.000004677351412871981
MM473193;MM473193;Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCC2)nc1;PLQSVDRLCXPXQD-UHFFFAOYSA-N;421.43;2.28;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-7;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000001
MM473197;MM473197;CN(C)CCN(C)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1;AAOTVWDBODRGRV-UHFFFAOYSA-N;409.42;1.77;56672554;CHEMBL1836886;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-6.05;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000008912509381337459
MM473203;MM473203;CN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1;VUJWPECYEWDMSR-UHFFFAOYSA-N;407.4;1.52;53484134;CHEMBL1836887;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-4.92;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.000012022644346174132
MM473202;MM473202;COCCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1;WHYNFCSKHARUNG-UHFFFAOYSA-N;451.45;1.54;56672555;CHEMBL1836888;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-5;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.00001
MM473194;MM473194;CN(C)CCN1CCN(c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1;DCNQTKAVOYMOSG-UHFFFAOYSA-N;464.5;1.45;56665643;CHEMBL1836889;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-7;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000001
MM473201;MM473201;CN(CCN1CCCCC1)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1;FBIKDAGCINCIRM-UHFFFAOYSA-N;449.48;2.69;56665644;CHEMBL1836890;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-5.28;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.000005248074602497723
MM473199;MM473199;CCN(CC)CCN(C)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1;RMZPNWGHJKRMCJ-UHFFFAOYSA-N;437.47;2.55;56672556;CHEMBL1836891;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-5.6;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000025118864315095823
MM473196;MM473196;CN1CCN(CCN(C)c2ccc(Cn3c(=O)[nH]c4c(N)nc(C(F)(F)F)cc43)cn2)CC1;MSKYZOPCECANKD-UHFFFAOYSA-N;464.5;1.45;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-6.15;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000007079457843841374
MM473195;MM473195;Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccc(NCCN2CCCCC2)nc1;QKUWZNZVQLRNKN-UHFFFAOYSA-N;435.45;2.67;56669090;CHEMBL1836893;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1837704/target=_blank>CHEMBL1837704</a>;;-6.52;Jones P, Pryde DC, Tran TD, Adam FM, Bish G, Calo F, Ciaramella G, Dixon R, Duckworth J, Fox DN, Hay DA, Hitchin J, Horscroft N, Howard M, Laxton C, Parkinson T, Parsons G, Proctor K, Smith MC, Smith N, Thomas A.: Discovery of a highly potent series of TLR7 agonists. Bioorg Med Chem Lett, Volume 21 (19), 2011;PAMPA;0.0000003019951720402019
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902035/target=_blank>CHEMBL902035</a>;;-8;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;PAMPA;0.00000001
MM473981;MM473981;Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1;;374.23;4.79;46926514;CHEMBL1885748;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2395642/target=_blank>CHEMBL2395642</a>;;-2.94;Coombs TC, Tanega C, Shen M, Wang JL, Auld DS, Gerritz SW, Schoenen FJ, Thomas CJ, AubĂ© J.: Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0011481536214968829
MM474392;MM474392;O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5;DQCKKXVULJGBQN-XFWGSAIBSA-N;341.41;1.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.82;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000015135612484362071
MM473205;MM473205;CC(=O)Nc1cn2cc(C=C3SC(=O)NC3=O)ccc2n1;CCECKHDWHUIQQG-WTKPLQERSA-N;302.32;1.62;54754350;CHEMBL1914475;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1918901/target=_blank>CHEMBL1918901</a>;;-4.87;Hughes SJ, Millan DS, Kilty IC, Lewthwaite RA, Mathias JP, O'Reilly MA, Pannifer A, Phelan A, StĂĽhmeier F, Baldock DA, Brown DG.: Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg Med Chem Lett, Volume 21 (21), 2011;PAMPA;0.000013489628825916533
MM473204;MM473204;Cc1ncc(Cn2nc(-c3n[nH]c(C(F)(F)F)n3)c3cccnc32)cn1;QAXGZFQDGNOCEI-UHFFFAOYSA-N;360.3;2.38;57396346;CHEMBL1916040;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1918706/target=_blank>CHEMBL1918706</a>;;-4.57;Roberts LR, Bradley PA, Bunnage ME, England KS, Fairman D, Fobian YM, Fox DN, Gymer GE, Heasley SE, Molette J, Smith GL, Schmidt MA, Tones MA, Dack KN.: Acidic triazoles as soluble guanylate cyclase stimulators. Bioorg Med Chem Lett, Volume 21 (21), 2011;PAMPA;0.00002691534803926914
MM474418;MM474418;O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(F)c1;KNKFHJYKSHDVBU-UHFFFAOYSA-N;419.46;2.83;56835141;CHEMBL1933171;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1937265/target=_blank>CHEMBL1937265</a>;;-6.22;Oubrie A, Kaptein A, de Zwart E, Hoogenboom N, Goorden R, van de Kar B, van Hoek M, de Kimpe V, van der Heijden R, Borsboom J, Kazemier B, de Roos J, Scheffers M, Lommerse J, Schultz-Fademrecht C, Barf T.: Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series. Bioorg Med Chem Lett, Volume 22 (1), 2012;PAMPA;0.0000006025595860743581
MM474419;MM474419;Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C;BAYAFUAQZUNFQN-UHFFFAOYSA-N;429.52;3.31;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1937265/target=_blank>CHEMBL1937265</a>;;-6;Oubrie A, Kaptein A, de Zwart E, Hoogenboom N, Goorden R, van de Kar B, van Hoek M, de Kimpe V, van der Heijden R, Borsboom J, Kazemier B, de Roos J, Scheffers M, Lommerse J, Schultz-Fademrecht C, Barf T.: Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series. Bioorg Med Chem Lett, Volume 22 (1), 2012;PAMPA;0.000001
MM473208;MM473208;O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21;SGBSKNKMLNQHSJ-VCUSLETLSA-N;420.94;3.79;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1935926/target=_blank>CHEMBL1935926</a>;;-7.52;Powell NA, Kohrt JT, Filipski KJ, Kaufman M, Sheehan D, Edmunds JE, Delaney A, Wang Y, Bourbonais F, Lee DY, Schwende F, Sun F, McConnell P, Catana C, Chen H, Ohren J, Perrin LA.: Novel and selective spiroindoline-based inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 22 (1), 2012;PAMPA;0.000000030199517204020194
MM473207;MM473207;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1;HGBZKLOZYQAERY-UHFFFAOYSA-N;475.48;2.98;54759168;CHEMBL1933576;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1936745/target=_blank>CHEMBL1936745</a>;;-4.3;Caruso M, Valsasina B, Ballinari D, Bertrand J, Brasca MG, Caldarelli M, Cappella P, Cappella P, Fiorentini F, Gianellini LM, Scolaro A, Beria I.: 5-(2-amino-pyrimidin-4-yl)-1H-pyrrole and 2-(2-amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one derivatives as new classes of selective and orally available Polo-like kinase 1 inhibitors. Bioorg Med Chem Lett, Volume 22 (1), 2012;PAMPA;0.00005011872336272725
MM473206;MM473206;CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1;CYXABCVHENZAID-UHFFFAOYSA-N;501.51;3.16;25210579;CHEMBL1933582;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1936745/target=_blank>CHEMBL1936745</a>;;-5.24;Caruso M, Valsasina B, Ballinari D, Bertrand J, Brasca MG, Caldarelli M, Cappella P, Cappella P, Fiorentini F, Gianellini LM, Scolaro A, Beria I.: 5-(2-amino-pyrimidin-4-yl)-1H-pyrrole and 2-(2-amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one derivatives as new classes of selective and orally available Polo-like kinase 1 inhibitors. Bioorg Med Chem Lett, Volume 22 (1), 2012;PAMPA;0.000005754399373371567
MM473653;MM473653;COc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1;JBLPUDJLELBRHC-UHFFFAOYSA-N;318.38;3.69;11537005;CHEMBL2006299;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.69;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000020417379446695274
MM472599;MM472599;O=C(c1ccncc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1;ZPOKSLXILOTPCR-UHFFFAOYSA-N;389.39;2.65;135980544;CHEMBL2016903;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2020690/target=_blank>CHEMBL2020690</a>;;-6.2;Han SY, Choi JW, Yang J, Chae CH, Lee J, Jung H, Lee K, Ha JD, Kim HR, Cho SY.: Design and synthesis of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-quinolin-2-ones as VEGFR-2 kinase inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.000000630957344480193
MM472600;MM472600;O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1;VDTAJUONJQNBDK-UHFFFAOYSA-N;485.56;4.24;135980546;CHEMBL2016905;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2020690/target=_blank>CHEMBL2020690</a>;;-6.8;Han SY, Choi JW, Yang J, Chae CH, Lee J, Jung H, Lee K, Ha JD, Kim HR, Cho SY.: Design and synthesis of 3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-quinolin-2-ones as VEGFR-2 kinase inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.0000001584893192461114
MM473887;MM473887;O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)no1;HBYWCGDPKWGHBS-UHFFFAOYSA-N;397.43;5.25;70681225;CHEMBL2017836;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-3.99;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.00010232929922807536
MM473888;MM473888;O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1;XERPIZMHGPHYJL-UHFFFAOYSA-N;413.5;5.72;70689620;CHEMBL2017840;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-4.07;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.0000851138038202376
MM473889;MM473889;O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)cc2)no1;ULDAZGFTUBQQKY-UHFFFAOYSA-N;433.41;5.53;70683307;CHEMBL2017846;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-5.1;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.000007943282347242822
MM473890;MM473890;O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)c(F)c3)c3ccc(F)cc3)cc2)no1;JCAKEZHXEJRHOP-UHFFFAOYSA-N;451.4;5.67;70687556;CHEMBL2017847;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-4.8;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.00001584893192461114
MM473891;MM473891;O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)no1;ZVRIUVSYCXUPJZ-UHFFFAOYSA-N;467.86;6.18;57404470;CHEMBL2017848;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-3.77;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.00016982436524617443
MM473892;MM473892;O=C(O)c1cc(-c2ccc(CC(c3ccccc3)c3nc(-c4ccccc4)no3)cc2)no1;HBPZAUGQOBPKTH-UHFFFAOYSA-N;437.46;5.46;70693815;CHEMBL2017851;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-4.35;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.00004466835921509635
MM473893;MM473893;COc1ccc(-c2noc(C(Cc3ccc(-c4cc(C(=O)O)on4)cc3)c3ccc(F)cc3)n2)cc1;BXLPZCGGTVRQBF-UHFFFAOYSA-N;485.47;5.61;57404473;CHEMBL2017852;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-5.4;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.000003981071705534969
MM473894;MM473894;COc1ccc(C(Cc2ccc(-c3cc(C(=O)O)on3)cc2)c2nc(-c3ccc(Cl)cc3)no2)cc1;MZRTXTPBAYMJCA-UHFFFAOYSA-N;501.93;6.13;57404472;CHEMBL2017853;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-4.32;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.000047863009232263804
MM473895;MM473895;O=C(O)c1csc(-c2ccc(CC(c3ccc(F)cc3)c3nc(-c4cccc(F)c4)no3)cc2)n1;JTAHWKOBPUKTHD-UHFFFAOYSA-N;489.5;6.21;57404494;CHEMBL2017854;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-5;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.00001
MM473896;MM473896;COc1ccc(C(Cc2ccc(-c3nc(C(=O)O)cs3)cc2)c2nc(-c3cccc(F)c3)no2)cc1;BQGLHEJGIKPTFZ-UHFFFAOYSA-N;501.54;6.08;57404495;CHEMBL2017855;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2019338/target=_blank>CHEMBL2019338</a>;;-5.22;Basu S, Prasad UV, Barawkar DA, De S, Palle VP, Menon S, Patel M, Thorat S, Singh UP, Das Sarma K, Waman Y, Niranjan S, Pathade V, Gaur A, Reddy S, Ansari S.: Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem Lett, Volume 22 (8), 2012;PAMPA;0.000006025595860743581
MM473885;MM473885;NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5CC5)cc4)ccc3n2)cc1;DOCVYUGZJCOCGS-UHFFFAOYSA-N;571.59;4.27;70683345;CHEMBL2018288;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2020375/target=_blank>CHEMBL2020375</a>;;-8.4;Lazerwith SE, Bahador G, Canales E, Cheng G, Chong L, Clarke MO, Doerffler E, Eisenberg EJ, Hayes J, Lu B, Liu Q, Matles M, Mertzman M, Mitchell ML, Morganelli P, Murray BP, Robinson M, Strickley RG, Tessler M, Tirunagari N, Wang J, Wang Y, Zhang JR, Zheng X, Zhong W, Watkins WJ.: Optimization of Pharmacokinetics through Manipulation of Physicochemical Properties in a Series of HCV Inhibitors. ACS Med Chem Lett, Volume 2 (10), 2011;PAMPA;0.000000003981071705534969
MM473886;MM473886;NS(=O)(=O)c1cc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(NC(=O)C5(C(F)(F)F)CC5)cc4)ccc3n2)cc(C(F)(F)F)c1;TZCPEYHVSDZCOR-UHFFFAOYSA-N;707.58;6.23;70685449;CHEMBL2018289;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2020375/target=_blank>CHEMBL2020375</a>;;-7.05;Lazerwith SE, Bahador G, Canales E, Cheng G, Chong L, Clarke MO, Doerffler E, Eisenberg EJ, Hayes J, Lu B, Liu Q, Matles M, Mertzman M, Mitchell ML, Morganelli P, Murray BP, Robinson M, Strickley RG, Tessler M, Tirunagari N, Wang J, Wang Y, Zhang JR, Zheng X, Zhong W, Watkins WJ.: Optimization of Pharmacokinetics through Manipulation of Physicochemical Properties in a Series of HCV Inhibitors. ACS Med Chem Lett, Volume 2 (10), 2011;PAMPA;0.00000008912509381337459
Chembl2021600;MM467820;CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(C)(C)C;QENXTKAMWKICNF-HNNXBMFYSA-N;531.57;4.42;44184875;CHEMBL2021600;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1177045/target=_blank>CHEMBL1177045</a>;;-5.49;Pinard E, Alanine A, Alberati D, Bender M, Borroni E, Bourdeaux P, Brom V, Burner S, Fischer H, Hainzl D, Halm R, Hauser N, Jolidon S, Lengyel J, Marty HP, Meyer T, Moreau JL, Mory R, Narquizian R, Nettekoven M, Norcross RD, Puellmann B, Schmid P, Schmitt S, Stalder H, Wermuth R, Wettstein JG, Zimmerli D.: Selective GlyT1 inhibitors: discovery of [4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a promising novel medicine to treat schizophrenia. J Med Chem, Volume 53 (12), 2010;PAMPA;0.000003235936569296281
MM473897;MM473897;NCCSC(c1ccccc1)(c1ccccc1)c1cccc(O)c1;ADYMGXUUCQNFFP-UHFFFAOYSA-N;335.47;4.38;57326779;CHEMBL2023005;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2024746/target=_blank>CHEMBL2024746</a>;;-4.78;Wang F, Good JA, Rath O, Kaan HY, Sutcliffe OB, Mackay SP, Kozielski F.: Triphenylbutanamines: kinesin spindle protein inhibitors with in vivo antitumor activity. J Med Chem, Volume 55 (4), 2012;PAMPA;0.000016595869074375598
MM473898;MM473898;NCCSC(c1ccccc1)(c1ccccc1)c1cccc(C(N)=O)c1;ZEAMYFNKGIBVEF-UHFFFAOYSA-N;362.5;3.77;57326878;CHEMBL2024125;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2024746/target=_blank>CHEMBL2024746</a>;;-4.37;Wang F, Good JA, Rath O, Kaan HY, Sutcliffe OB, Mackay SP, Kozielski F.: Triphenylbutanamines: kinesin spindle protein inhibitors with in vivo antitumor activity. J Med Chem, Volume 55 (4), 2012;PAMPA;0.00004265795188015926
MM473932;MM473932;C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1;HWXVIOGONBBTBY-ONEGZZNKSA-N;472.59;4.47;46216796;CHEMBL2035187;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183760/target=_blank>CHEMBL2183760</a>;;-5.03;William AD, Lee AC, Blanchard S, Poulsen A, Teo EL, Nagaraj H, Tan E, Chen D, Williams M, Sun ET, Goh KC, Ong WC, Goh SK, Hart S, Jayaraman R, Pasha MK, Ethirajulu K, Wood JM, Dymock BW.: Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000009332543007969906
MM474577;MM474577;CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2;;666.79;7.22;9939609;CHEMBL204021;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861800/target=_blank>CHEMBL3861800</a>;;-4.64;Woolford AJ, Day PJ, BĂ©nĂ©ton V, Berdini V, Coyle JE, Dudit Y, Grondin P, Huet P, Lee LY, Manas ES, McMenamin RL, Murray CW, Page LW, Patel VK, Potvain F, Rich SJ, Sang Y, Somers DO, Trottet L, Wan Z, Zhang X.: Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA<sub>2</sub>). J Med Chem, Volume 59 (23), 2016;PAMPA;0.00002290867652767775
MM474577;MM474577;CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2;;666.79;7.22;9939609;CHEMBL204021;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3871133/target=_blank>CHEMBL3871133</a>;;-4.64;Measom ND, Down KD, Hirst DJ, Jamieson C, Manas ES, Patel VK, Somers DO.: Investigation of a Bicyclo[1.1.1]pentane as a Phenyl Replacement within an LpPLA<sub>2</sub> Inhibitor. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.00002290867652767775
MM473899;MM473899;CC(Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F;DNZGEPPZYMAFLN-UHFFFAOYSA-N;540.61;6.38;57386802;CHEMBL2042040;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2044863/target=_blank>CHEMBL2044863</a>;;-4.82;Innocenti P, Cheung KM, Solanki S, Mas-Droux C, Rowan F, Yeoh S, Boxall K, Westlake M, Pickard L, Hardy T, Baxter JE, Aherne GW, Bayliss R, Fry AM, Hoelder S.: Design of potent and selective hybrid inhibitors of the mitotic kinase Nek2: structure-activity relationship, structural biology, and cellular activity. J Med Chem, Volume 55 (7), 2012;PAMPA;0.000015135612484362071
MM473900;MM473900;CC(C=CC(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O;LLEOOSLUHRQCHZ-SREVYHEPSA-N;490.55;5.11;57386035;CHEMBL2042041;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2044863/target=_blank>CHEMBL2044863</a>;;-4.56;Innocenti P, Cheung KM, Solanki S, Mas-Droux C, Rowan F, Yeoh S, Boxall K, Westlake M, Pickard L, Hardy T, Baxter JE, Aherne GW, Bayliss R, Fry AM, Hoelder S.: Design of potent and selective hybrid inhibitors of the mitotic kinase Nek2: structure-activity relationship, structural biology, and cellular activity. J Med Chem, Volume 55 (7), 2012;PAMPA;0.00002754228703338169
MM473901;MM473901;Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;OVJBNYKNHXJGSA-UHFFFAOYSA-N;407.52;3.99;46909588;CHEMBL2047943;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.4;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.00039810717055349735
MM473902;MM473902;COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;UTMJODBGZJGLMG-UHFFFAOYSA-N;500.63;2.93;69180122;CHEMBL2047959;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.07;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0008511380382023768
MM473903;MM473903;COc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;QAURCZMNSYPBDT-UHFFFAOYSA-N;613.79;3.02;69181135;CHEMBL2047960;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.14;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0007244359600749898
MM473904;MM473904;COc1cc(N2CCN(C(=O)C3CCC(O)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;SPODPLINVVTZLH-UHFFFAOYSA-N;548.69;4.05;70684108;CHEMBL2047961;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-4.09;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.00008128305161640995
MM473905;MM473905;CNC(=O)C(=O)N1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4[nH]cnc4n3)c(OC)c2)CC1;GGDQYCPLGJVXCA-UHFFFAOYSA-N;507.6;2.24;70696648;CHEMBL2047963;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.01;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.000977237220955811
MM473906;MM473906;COc1cc(N2CCN(Cc3ccccn3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;MMBOXQXVTMVCCQ-UHFFFAOYSA-N;513.65;4.57;68749727;CHEMBL2047965;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.01;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.000977237220955811
MM473907;MM473907;COc1cc(N2CCN(CC3CCOC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;OOKFETVTUPUMHG-UHFFFAOYSA-N;506.66;4.01;68525981;CHEMBL2047967;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-2.73;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0018620871366628676
MM473908;MM473908;COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;CYWJZNCONMFGQE-UHFFFAOYSA-N;506.66;4.15;68756546;CHEMBL2047968;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.15;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.000707945784384138
MM473909;MM473909;COc1cc(N2CCC(C(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;ZUPXMFKTLSYZDB-UHFFFAOYSA-N;534.67;3.92;68456113;CHEMBL2047970;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.13;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0007413102413009177
MM473910;MM473910;COc1cc(N2CCC(CN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;OLOBPNVGBFMVHS-UHFFFAOYSA-N;520.68;4.4;68750996;CHEMBL2047971;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-2.68;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0020892961308540386
MM473911;MM473911;COc1cc(N2CCC(CC(=O)N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;YLVRGBXUNULPFD-UHFFFAOYSA-N;548.69;4.32;69181497;CHEMBL2047972;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.39;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0004073802778041126
MM473912;MM473912;COc1cc(N2CCC(CC(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;ZBPLIYROBQPFCH-UHFFFAOYSA-N;561.74;4.23;70688373;CHEMBL2048078;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.28;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0005248074602497728
MM473913;MM473913;CCN(CC)CC1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4[nH]cnc4n3)c(OC)c2)CC1;NBRIVFGOERIQOU-UHFFFAOYSA-N;506.7;5.41;70686252;CHEMBL2048079;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-3.32;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.00047863009232263854
MM473914;MM473914;COc1cc(N2CCC(CC(=O)N3CCCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1;VLNLMCUDDYHMLI-UHFFFAOYSA-N;532.69;5.08;69180323;CHEMBL2048081;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2049898/target=_blank>CHEMBL2049898</a>;;-2.77;Vijay Kumar D, Hoarau C, Bursavich M, Slattum P, Gerrish D, Yager K, Saunders M, Shenderovich M, Roth BL, McKinnon R, Chan A, Cimbora DM, Bradford C, Reeves L, Patton S, Papac DI, Williams BL, Carlson RO.: Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors. Bioorg Med Chem Lett, Volume 22 (13), 2012;PAMPA;0.0016982436524617442
MM472601;MM472601;OCC1OC(Oc2ccc(-n3ccc4ccccc43)cc2Cl)C(O)C(O)C1O;SKSGPURFSNZUCC-SLHNCBLASA-N;405.83;1.46;53251632;CHEMBL2064304;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.7;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000019952623149688786
MM472603;MM472603;COc1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1;QNLHXKRFGWUNLX-MJCUULBUSA-N;435.86;1.47;57523311;CHEMBL2064306;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.6;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000025118864315095822
MM472604;MM472604;OCC1OC(Oc2ccc(-n3ccc4cc(C(F)(F)F)ccc43)cc2Cl)C(O)C(O)C1O;KKQPGSKTYRQUAW-SLHNCBLASA-N;473.83;2.48;57523281;CHEMBL2064308;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.6;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000025118864315095822
MM472605;MM472605;OCC1OC(Oc2ccc(-n3ccc4ccccc43)cc2F)C(O)C(O)C1O;WHJGBKFQVQSSIE-SLHNCBLASA-N;389.38;0.95;53251628;CHEMBL2064309;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.7;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000019952623149688786
MM472607;MM472607;COC(=O)c1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1;ZNKLGBURSBJNQW-KOVVAJLHSA-N;463.87;1.25;57523313;CHEMBL2064313;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.4;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000039810717055349695
MM472608;MM472608;O=C(Nc1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1)c1ccc(Cl)cc1;HWJOBOGLYPEBPF-RYIFMDQWSA-N;559.4;3.37;57523342;CHEMBL2064315;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-6;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000001
MM472609;MM472609;OCC1OC(Oc2ccc(-n3ccc4cc(Cl)cnc43)cc2Cl)C(O)C(O)C1O;BWQNLPNXSSURIV-GJGATLCTSA-N;441.27;1.51;57523372;CHEMBL2064317;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-5;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00001
MM472610;MM472610;N#Cc1cnc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1;AKHFFJWFGLOXKJ-JGLNRKDHSA-N;431.83;0.73;53251476;CHEMBL2064318;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-6.3;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.0000005011872336272725
MM472612;MM472612;OCC1OC(Oc2ccc(N3CCc4ccccc43)cc2)C(O)C(O)C1O;IOBXHNSCPVURKM-SLHNCBLASA-N;373.41;0.56;57523404;CHEMBL2064320;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.7;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000019952623149688786
MM472614;MM472614;OCC1OC(Oc2ccc(N3CCc4ccccc43)cc2Cl)C(O)C(O)C1O;ANUJCWSZZGCCLL-SLHNCBLASA-N;407.85;1.21;57523406;CHEMBL2064322;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-4.6;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.000025118864315095822
MM472615;MM472615;Cn1cnc2cc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)c(Cl)c3)cnc21;NXBVNPBWHAXFHJ-GJGATLCTSA-N;421.84;0.47;57523434;CHEMBL2064325;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2067382/target=_blank>CHEMBL2067382</a>;;-8;Jiang X, Abgottspon D, Kleeb S, Rabbani S, Scharenberg M, Wittwer M, Haug M, Schwardt O, Ernst B.: Antiadhesion therapy for urinary tract infections--a balanced PK/PD profile proved to be key for success. J Med Chem, Volume 55 (10), 2012;PAMPA;0.00000001
MM473495;MM473495;CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1;OHKDVDMWRKFZRB-UHFFFAOYSA-N;473.56;-0.32;46927938;CHEMBL2087474;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-6.59;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000002570395782768865
MM474586;MM474586;COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1;PMKVVDYFRVLSFD-UHFFFAOYSA-N;350.42;4.19;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.74;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000018197008586099827
MM473578;MM473578;CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C;DASWEROEPLKSEI-UIJRFTGLSA-N;717.99;3.53;11542188;CHEMBL2103835;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4220926/target=_blank>CHEMBL4220926</a>;;-7.1;Yokosaka S, Izawa A, Sakai C, Sakurada E, Morita Y, Nishio Y.: Synthesis and evaluation of novel dolastatin 10 derivatives for versatile conjugations. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.00000007943282347242822
MM474061;MM474061;COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1;AIKZMHUYNNXENU-UHFFFAOYSA-N;431.87;3.68;53257126;CHEMBL2135885;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3132394/target=_blank>CHEMBL3132394</a>;;-2.95;Foley TL, Rai G, Yasgar A, Daniel T, Baker HL, Attene-Ramos M, Kosa NM, Leister W, Burkart MD, Jadhav A, Simeonov A, Maloney DJ.: 4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth. J Med Chem, Volume 57 (3), 2014;PAMPA;0.001122018454301963
MM474223;MM474223;COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC;ILBRKJBKDGCSCB-UHFFFAOYSA-N;349.35;1.87;44551660;CHEMBL2143829;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3768362/target=_blank>CHEMBL3768362</a>;;-4.02;Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK.: Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents. J Med Chem, Volume 59 (2), 2016;PAMPA;0.00009549925860214369
MM472617;MM472617;Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21;URLJNGHIJZMXTK-UHFFFAOYSA-N;438.49;2.1;53474009;CHEMBL2151415;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2156137/target=_blank>CHEMBL2156137</a>;;-5.2;Wagner J, von Matt P, Faller B, Cooke NG, Albert R, Sedrani R, Wiegand H, Jean C, Beerli C, Weckbecker G, Evenou JP, Zenke G, Cottens S.: Structure-activity relationship and pharmacokinetic studies of sotrastaurin (AEB071), a promising novel medicine for prevention of graft rejection and treatment of psoriasis. J Med Chem, Volume 54 (17), 2011;PAMPA;0.00000630957344480193
MM473771;MM473771;CN1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C;HGPPRMHXEAZMCS-UHFFFAOYSA-N;374.42;1.71;54677580;CHEMBL216389;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.82;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000015135612484362071
MM471844;MM471844;CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2;;425.53;4.13;53362052;CHEMBL2170943;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2174110/target=_blank>CHEMBL2174110</a>;;-3.13;Preuss J, Maloney P, Peddibhotla S, Hedrick MP, Hershberger P, Gosalia P, Milewski M, Li YL, Sugarman E, Hood B, Suyama E, Nguyen K, Vasile S, Sergienko E, Mangravita-Novo A, Vicchiarelli M, McAnally D, Smith LH, Roth GP, Diwan J, Chung TD, Jortzik E, Rahlfs S, Becker K, Pinkerton AB, Bode L.: Discovery of a Plasmodium falciparum glucose-6-phosphate dehydrogenase 6-phosphogluconolactonase inhibitor (R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide (ML276) that reduces parasite growth in vitro. J Med Chem, Volume 55 (16), 2012;PAMPA;0.0007413102413009177
MM471844;MM471844;CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2;;425.53;4.13;53362052;CHEMBL2170943;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2174111/target=_blank>CHEMBL2174111</a>;;-3.09;Preuss J, Maloney P, Peddibhotla S, Hedrick MP, Hershberger P, Gosalia P, Milewski M, Li YL, Sugarman E, Hood B, Suyama E, Nguyen K, Vasile S, Sergienko E, Mangravita-Novo A, Vicchiarelli M, McAnally D, Smith LH, Roth GP, Diwan J, Chung TD, Jortzik E, Rahlfs S, Becker K, Pinkerton AB, Bode L.: Discovery of a Plasmodium falciparum glucose-6-phosphate dehydrogenase 6-phosphogluconolactonase inhibitor (R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide (ML276) that reduces parasite growth in vitro. J Med Chem, Volume 55 (16), 2012;PAMPA;0.0008128305161640995
MM471844;MM471844;CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccccc1F)S2;;425.53;4.13;53362052;CHEMBL2170943;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2174112/target=_blank>CHEMBL2174112</a>;;-4.54;Preuss J, Maloney P, Peddibhotla S, Hedrick MP, Hershberger P, Gosalia P, Milewski M, Li YL, Sugarman E, Hood B, Suyama E, Nguyen K, Vasile S, Sergienko E, Mangravita-Novo A, Vicchiarelli M, McAnally D, Smith LH, Roth GP, Diwan J, Chung TD, Jortzik E, Rahlfs S, Becker K, Pinkerton AB, Bode L.: Discovery of a Plasmodium falciparum glucose-6-phosphate dehydrogenase 6-phosphogluconolactonase inhibitor (R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide (ML276) that reduces parasite growth in vitro. J Med Chem, Volume 55 (16), 2012;PAMPA;0.000028840315031266056
MM474481;MM474481;CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(Cl)cc2)CC1C;FAWSUKOIROHXAP-NPMXOYFQSA-N;434.92;6;52912222;CHEMBL2177300;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3383439/target=_blank>CHEMBL3383439</a>;;-5.02;Gosmini R, Nguyen VL, Toum J, Simon C, Brusq JM, Krysa G, Mirguet O, Riou-Eymard AM, Boursier EV, Trottet L, Bamborough P, Clark H, Chung CW, Cutler L, Demont EH, Kaur R, Lewis AJ, Schilling MB, Soden PE, Taylor S, Walker AL, Walker MD, Prinjha RK, NicodĂ¨me E.: The discovery of I-BET726 (GSK1324726A), a potent tetrahydroquinoline ApoA1 up-regulator and selective BET bromodomain inhibitor. J Med Chem, Volume 57 (19), 2014;PAMPA;0.000009549925860214369
MM474423;MM474423;CC(C)(C)c1ccc(CCN2CC=C(CCC(=O)NO)C2=O)cc1;WNAQYFYKELGZGO-UHFFFAOYSA-N;330.43;2.58;71450162;CHEMBL2179902;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.19;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.000006456542290346549
MM474422;MM474422;CC(C)(C)c1ccc(CCCN2CC=C(CCC(=O)NO)C2=O)cc1;PZFGNWGVLQZJDE-UHFFFAOYSA-N;344.46;2.97;71452020;CHEMBL2180293;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.82;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.0000015135612484362072
MM474421;MM474421;O=C(CCC1=CCN(CCCCc2ccc(Cl)cc2)C1=O)NO;QDZALEPHZRZMHU-UHFFFAOYSA-N;336.82;2.72;71455557;CHEMBL2180295;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-6.31;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.0000004897788193684466
MM474427;MM474427;O=C(CCC1=CCN(Cc2ccc(F)cc2)C1=O)NO;OZIMHLQNMLFRMT-UHFFFAOYSA-N;278.28;1.38;71460987;CHEMBL2180299;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.71;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.0000019498445997580454
MM474426;MM474426;O=C(CCC1=CCN(Cc2ccc(Br)cc2)C1=O)NO;RBDTUYJXXZIFKA-UHFFFAOYSA-N;339.19;2;11772128;CHEMBL2180301;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.99;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.0000010232929922807537
MM474425;MM474425;CC(C)(C)c1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1;SUDCYFIXSQTCJQ-UHFFFAOYSA-N;316.4;2.54;71460988;CHEMBL2180304;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.66;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.0000021877616239495517
MM474424;MM474424;O=C(CCC1=CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)NO;DVYWCDJOAHDFDQ-UHFFFAOYSA-N;396.29;3.28;71452022;CHEMBL2180306;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2188660/target=_blank>CHEMBL2188660</a>;;-5.55;Choi E, Lee C, Cho M, Seo JJ, Yang JS, Oh SJ, Lee K, Park SK, Kim HM, Kwon HJ, Han G.: Property-based optimization of hydroxamate-based Îł-lactam HDAC inhibitors to improve their metabolic stability and pharmacokinetic profiles. J Med Chem, Volume 55 (23), 2012;PAMPA;0.000002818382931264455
MM473930;MM473930;Cc1cnc2nc1-c1cccc(c1)COCC=CCOCc1cc(ccc1OCCN1CCCC1)N2;ZLRQBYKTDVAMPK-UHFFFAOYSA-N;486.62;5.27;73321266;CHEMBL2181088;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183760/target=_blank>CHEMBL2183760</a>;;-4.77;William AD, Lee AC, Blanchard S, Poulsen A, Teo EL, Nagaraj H, Tan E, Chen D, Williams M, Sun ET, Goh KC, Ong WC, Goh SK, Hart S, Jayaraman R, Pasha MK, Ethirajulu K, Wood JM, Dymock BW.: Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001698243652461746
MM473929;MM473929;COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1;HLNMMXYNDBSAPI-UHFFFAOYSA-N;502.62;4.97;73351350;CHEMBL2181313;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183760/target=_blank>CHEMBL2183760</a>;;-5;William AD, Lee AC, Blanchard S, Poulsen A, Teo EL, Nagaraj H, Tan E, Chen D, Williams M, Sun ET, Goh KC, Ong WC, Goh SK, Hart S, Jayaraman R, Pasha MK, Ethirajulu K, Wood JM, Dymock BW.: Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001
MM473933;MM473933;CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2;MLIJDZYVRSRDJT-UHFFFAOYSA-N;474.61;5.21;73321238;CHEMBL2181329;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183760/target=_blank>CHEMBL2183760</a>;;-4.8;William AD, Lee AC, Blanchard S, Poulsen A, Teo EL, Nagaraj H, Tan E, Chen D, Williams M, Sun ET, Goh KC, Ong WC, Goh SK, Hart S, Jayaraman R, Pasha MK, Ethirajulu K, Wood JM, Dymock BW.: Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma. J Med Chem, Volume 54 (13), 2011;PAMPA;0.00001584893192461114
MM473931;MM473931;C1=CCOCc2cc(ccc2OCCN2CCCCC2)Nc2nccc(n2)-c2cccc(c2)COC1;VLNBTEQPYIXIMB-UHFFFAOYSA-N;486.62;5.35;73351352;CHEMBL2181331;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2183760/target=_blank>CHEMBL2183760</a>;;-5.41;William AD, Lee AC, Blanchard S, Poulsen A, Teo EL, Nagaraj H, Tan E, Chen D, Williams M, Sun ET, Goh KC, Ong WC, Goh SK, Hart S, Jayaraman R, Pasha MK, Ethirajulu K, Wood JM, Dymock BW.: Discovery of the macrocycle 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-like tyrosine kinase-3 (JAK2/FLT3) inhibitor for the treatment of myelofibrosis and lymphoma. J Med Chem, Volume 54 (13), 2011;PAMPA;0.000003890451449942805
MM474130;MM474130;CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1;MPEHLMJOBXIHAL-UHFFFAOYSA-N;435.44;4.77;44159646;CHEMBL2181754;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377767/target=_blank>CHEMBL3377767</a>;;-5.82;Alonso JA, AndrĂ©s M, Bravo M, Buil MA, Calbet M, Castro J, Eastwood PR, Eichhorn P, Esteve C, GĂłmez E, GonzĂˇlez J, Mir M, Petit S, Roberts RS, Vidal B, Vidal L, Vilaseca P, Zanuy M.: Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of bicyclic heteroaromatic acetic acids as potent CRTh2 antagonists I. Bioorg Med Chem Lett, Volume 24 (21), 2014;PAMPA;0.0000015135612484362072
MM473851;MM473851;COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl;ANUHLKPVOXDYSK-UHFFFAOYSA-N;552.46;6.18;11341869;CHEMBL219557;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL910457/target=_blank>CHEMBL910457</a>;;-5.7;Boschelli DH, Wu B, Ye F, Wang Y, Golas JM, Lucas J, Boschelli F.: Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem, Volume 49 (26), 2006;PAMPA;0.0000019952623149688787
MM474696;MM474696;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1;CLPJEHNKARSBTP-QHCPKHFHSA-N;477.61;2.24;71462877;CHEMBL2203451;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-5.06;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000008709635899560814
MM472993;MM472993;CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1;KJADKKWYZYXHBB-XBWDGYHZSA-N;339.37;-0.4;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1036963/target=_blank>CHEMBL1036963</a>;;-6.27;Lopez M, Paul B, Hofmann A, Morizzi J, Wu QK, Charman SA, Innocenti A, Vullo D, Supuran CT, Poulsen SA.: S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases. J Med Chem, Volume 52 (20), 2009;PAMPA;0.0000005370317963702533
MM473934;MM473934;CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1;AOHLEOYTKMSKPD-UHFFFAOYSA-N;249.75;3.48;24947142;CHEMBL2206375;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2213511/target=_blank>CHEMBL2213511</a>;;-5.57;Galley G, Stalder H, Goergler A, Hoener MC, Norcross RD.: Optimisation of imidazole compounds as selective TAAR1 agonists: discovery of RO5073012. Bioorg Med Chem Lett, Volume 22 (16), 2012;PAMPA;0.0000026915348039269138
MM473938;MM473938;COc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)c(OC)c1;WVOGNNUVYUMTIT-UHFFFAOYSA-N;438.53;6;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2216413/target=_blank>CHEMBL2216413</a>;;-4.84;Maalej E, Chabchoub F, Oset-Gasque MJ, Esquivias-PĂ©rez M, GonzĂˇlez MP, Monjas L, PĂ©rez C, de los RĂ­os C, RodrĂ­guez-Franco MI, Iriepa I, Moraleda I, Chioua M, Romero A, Marco-Contelles J, Samadi A.: Synthesis, biological assessment, and molecular modeling of racemic 7-aryl-9,10,11,12-tetrahydro-7H-benzo[7,8]chromeno[2,3-b]quinolin-8-amines as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 54, 2012;PAMPA;0.00001445439770745928
MM473937;MM473937;COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC;PTNYBRUJEDAMDK-UHFFFAOYSA-N;468.55;6.01;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2216413/target=_blank>CHEMBL2216413</a>;;-4.63;Maalej E, Chabchoub F, Oset-Gasque MJ, Esquivias-PĂ©rez M, GonzĂˇlez MP, Monjas L, PĂ©rez C, de los RĂ­os C, RodrĂ­guez-Franco MI, Iriepa I, Moraleda I, Chioua M, Romero A, Marco-Contelles J, Samadi A.: Synthesis, biological assessment, and molecular modeling of racemic 7-aryl-9,10,11,12-tetrahydro-7H-benzo[7,8]chromeno[2,3-b]quinolin-8-amines as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 54, 2012;PAMPA;0.00002344228815319923
MM473935;MM473935;Nc1c2c(nc3c1C(c1ccc(Cl)c(Cl)c1)c1ccc4ccccc4c1O3)CCCC2;IFYBUPQCUTZITP-UHFFFAOYSA-N;447.37;7.29;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2216413/target=_blank>CHEMBL2216413</a>;;-4.91;Maalej E, Chabchoub F, Oset-Gasque MJ, Esquivias-PĂ©rez M, GonzĂˇlez MP, Monjas L, PĂ©rez C, de los RĂ­os C, RodrĂ­guez-Franco MI, Iriepa I, Moraleda I, Chioua M, Romero A, Marco-Contelles J, Samadi A.: Synthesis, biological assessment, and molecular modeling of racemic 7-aryl-9,10,11,12-tetrahydro-7H-benzo[7,8]chromeno[2,3-b]quinolin-8-amines as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 54, 2012;PAMPA;0.00001230268770812381
MM474523;MM474523;COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21;SPZKHICEEDMLAD-UHFFFAOYSA-N;486.93;4.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.56;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000002754228703338169
MM472574;MM472574;C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12;UJLAWZDWDVHWOW-YPMHNXCESA-N;312.38;1.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1657319/target=_blank>CHEMBL1657319</a>;;-5.2;Thoma G, Nuninger F, Falchetto R, Hermes E, Tavares GA, Vangrevelinghe E, Zerwes HG.: Identification of a potent Janus kinase 3 inhibitor with high selectivity within the Janus kinase family. J Med Chem, Volume 54 (1), 2011;PAMPA;0.00000630957344480193
MM474531;MM474531;NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O;SCXAUENZKSNKQP-UHFFFAOYSA-N;237.24;0.72;135446332;CHEMBL223338;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3619497/target=_blank>CHEMBL3619497</a>;;-6.15;Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.: N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF. Bioorg Med Chem Lett, Volume 25 (19), 2015;PAMPA;0.0000007079457843841374
MM472960;MM472960;O=C1NCCc2[nH]c(-c3ccncc3)cc21;DKXHSOUZPMHNIZ-UHFFFAOYSA-N;213.24;1.36;11715767;CHEMBL225519;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019785/target=_blank>CHEMBL1019785</a>;;-5.74;Menichincheri M, Bargiotti A, Berthelsen J, Bertrand JA, Bossi R, Ciavolella A, Cirla A, Cristiani C, Croci V, D'Alessio R, Fasolini M, Fiorentini F, Forte B, Isacchi A, Martina K, Molinari A, Montagnoli A, Orsini P, Orzi F, Pesenti E, Pezzetta D, Pillan A, Poggesi I, Roletto F, Scolaro A, TatĂ˛ M, Tibolla M, Valsasina B, Varasi M, Volpi D, Santocanale C, Vanotti E.: First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery. J Med Chem, Volume 52 (2), 2009;PAMPA;0.0000018197008586099826
MM474417;MM474417;O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21;OWFLADWRSCINST-UHFFFAOYSA-N;340.39;3.58;10389239;CHEMBL226403;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1780730/target=_blank>CHEMBL1780730</a>;;-6.22;Barf T, Kaptein A, de Wilde S, van der Heijden R, van Someren R, Demont D, Schultz-Fademrecht C, Versteegh J, van Zeeland M, Seegers N, Kazemier B, van de Kar B, van Hoek M, de Roos J, Klop H, Smeets R, Hofstra C, Hornberg J, Oubrie A.: Structure-based lead identification of ATP-competitive MK2 inhibitors. Bioorg Med Chem Lett, Volume 21 (12), 2011;PAMPA;0.0000006025595860743581
MM472532;MM472532;CCC(C)c1ccccc1OC(=O)NC;;207.27;2.92;;CHEMBL226650;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.91;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001230268770812381
MM472532;MM472532;CCC(C)c1ccccc1OC(=O)NC;;207.27;2.92;;CHEMBL226650;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.91;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00001230268770812381
MM472530;MM472530;COc1nn(CSP(=S)(OC)OC)c(=O)s1;;302.34;1.52;;CHEMBL226651;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.97;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001071519305237607
MM472530;MM472530;COc1nn(CSP(=S)(OC)OC)c(=O)s1;;302.34;1.52;;CHEMBL226651;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.97;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00001071519305237607
MM472526;MM472526;COP1(=S)OCc2ccccc2O1;;216.2;2.47;;CHEMBL226967;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.03;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000009332543007969906
MM472526;MM472526;COP1(=S)OCc2ccccc2O1;;216.2;2.47;;CHEMBL226967;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-5.03;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000009332543007969906
MM472525;MM472525;CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1;;352.48;4.45;;CHEMBL226968;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.8;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001584893192461114
MM472525;MM472525;CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1;;352.48;4.45;;CHEMBL226968;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.8;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00001584893192461114
MM472523;MM472523;CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1;;330.82;3.93;;CHEMBL226969;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.76;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000017378008287493764
MM472523;MM472523;CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1;;330.82;3.93;;CHEMBL226969;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.76;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000017378008287493764
MM472522;MM472522;Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1;;394.52;4.52;;CHEMBL227020;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.78;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000016595869074375598
MM472522;MM472522;Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1;;394.52;4.52;;CHEMBL227020;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.78;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000016595869074375598
MM472527;MM472527;CCc1ccc(C)nc1;NTSLROIKFLNUIJ-UHFFFAOYSA-N;121.18;1.95;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.55;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000002818382931264455
MM473767;MM473767;O=C(NCc1ccc(F)cc1)c1nc(C2CCCCN2)[nH]c(=O)c1O;LQEBEYDXCBIMKY-UHFFFAOYSA-N;346.36;1.77;135446360;CHEMBL227497;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-7.15;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.00000007079457843841373
MM473945;MM473945;CCC(CO)Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1C(=O)NC1CCN(C)CC1;DSXGDZUOCYHJFB-HNNXBMFYSA-N;467.4;3.53;71553151;CHEMBL2311550;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-5.7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000019952623149688787
MM473954;MM473954;O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1;VDKBGBCLPKTOGS-UHFFFAOYSA-N;505.45;4.49;71552941;CHEMBL2312303;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000001
MM473952;MM473952;COc1ccccc1CNc1ncc(C(=O)NCCNC(C)=O)c(NC2CCCC2)n1;ORYKMIWQJHCMKB-UHFFFAOYSA-N;426.52;2.32;71553008;CHEMBL2312343;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-5.72;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000019054607179632483
MM473951;MM473951;COc1ccccc1CNc1ncc(C(=O)NCCc2nn[nH]n2)c(NC2CCCC2)n1;PRVYCULSPLQIDK-UHFFFAOYSA-N;437.51;1.94;71553009;CHEMBL2312643;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-4.68;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.00002089296130854041
MM473950;MM473950;COc1ccccc1CNc1ncc(C(=O)NC2CCN(C)CC2)c(NC2CCCC2)n1;IHJZXCJKSRQJCM-UHFFFAOYSA-N;438.58;3.28;71553011;CHEMBL2312645;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-5.92;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000012022644346174132
MM473949;MM473949;CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1;PRAFFLMXUBGHGX-UHFFFAOYSA-N;477.44;4.57;71553012;CHEMBL2312646;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-7.7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.000000019952623149688786
MM473948;MM473948;CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1;LQMDBOVNAUGROB-UHFFFAOYSA-N;534.54;4.5;71553084;CHEMBL2312648;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-5.7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000019952623149688787
MM473947;MM473947;CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1;SQKBBDOFPPNVCL-UHFFFAOYSA-N;520.51;4.64;71553085;CHEMBL2312649;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6.52;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000003019951720402019
MM473946;MM473946;CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCCCNC2=O)CC1;XGMASFFIBAMSSU-IBGZPJMESA-N;506.44;3.43;71553087;CHEMBL2312651;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6.7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.00000019952623149688787
MM473944;MM473944;CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2COCC2O)CC1;PIKLKDCPFVVYDK-QZTJIDSGSA-N;481.38;2.52;71553152;CHEMBL2312652;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-5.85;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000014125375446227554
MM473943;MM473943;Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCNCC2)on1;SFMKVXGJJGANQK-UHFFFAOYSA-N;419.32;4.65;71553153;CHEMBL2312653;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6.7;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.00000019952623149688787
MM473942;MM473942;Cc1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)on1;ZTSOUDMNSOYCTG-UHFFFAOYSA-N;461.4;5.78;71553154;CHEMBL2312654;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-7.52;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.000000030199517204020194
MM473941;MM473941;OC1COCC1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1-c1cccnc1;ALEHKALCLNFZHW-IAGOWNOFSA-N;418.28;3.76;71553155;CHEMBL2312655;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.000001
MM473940;MM473940;OC1COCC1Nc1nc(Nc2cc(Cl)cc(Cl)c2)ncc1Br;CYYFQJUQUMBOSB-VXGBXAGGSA-N;420.09;3.46;71553236;CHEMBL2312657;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6.52;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000003019951720402019
MM473953;MM473953;COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1;LXSBESSANKCKCG-UHFFFAOYSA-N;399.5;2.56;71553007;CHEMBL2312658;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2317797/target=_blank>CHEMBL2317797</a>;;-6.05;Powell NA, Hoffman JK, Ciske FL, Kohrt JT, Baxi SM, Peng YW, Zhong M, Catana C, Ohren J, Perrin LA, Edmunds JJ.: Optimization of highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg Med Chem Lett, Volume 23 (4), 2013;PAMPA;0.0000008912509381337459
MM473939;MM473939;O=C(NC1CCCC1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1;ADUCABZHOQVMAT-UNMCSNQZSA-N;453.97;4.95;71720415;CHEMBL2315853;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2321394/target=_blank>CHEMBL2321394</a>;;-5.89;Kablaoui N, Patel S, Shao J, Demian D, Hoffmaster K, Berlioz F, Vazquez ML, Moore WM, Nugent RA.: Novel benzoxazole inhibitors of mPGES-1. Bioorg Med Chem Lett, Volume 23 (3), 2013;PAMPA;0.000001288249551693135
MM474428;MM474428;CCOC1CC2CN(C(=O)C(NC(=O)C(C)NC)C3CCC(F)(F)CC3)C(C(=O)NC3CCOc4ccccc43)CN2C1;WQLHYSFOEZZZDD-QAPMSZJWSA-N;605.73;2.23;50913339;CHEMBL2316217;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2318317/target=_blank>CHEMBL2318317</a>;;-5.36;Hashimoto K, Saito B, Miyamoto N, Oguro Y, Tomita D, Shiokawa Z, Asano M, Kakei H, Taya N, Kawasaki M, Sumi H, Yabuki M, Iwai K, Yoshida S, Yoshimatsu M, Aoyama K, Kosugi Y, Kojima T, Morishita N, Dougan DR, Snell GP, Imamura S, Ishikawa T.: Design and synthesis of potent inhibitor of apoptosis (IAP) proteins antagonists bearing an octahydropyrrolo[1,2-a]pyrazine scaffold as a novel proline mimetic. J Med Chem, Volume 56 (3), 2013;PAMPA;0.000004365158322401657
MM473956;MM473956;CCc1nc2c(C)cn(Cc3ccccc3C)c(=O)c2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21;HMHFJSKWETWSSD-NDEPHWFRSA-N;541.66;5.81;71520500;CHEMBL2322175;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2327547/target=_blank>CHEMBL2327547</a>;;-5.15;Casimiro-Garcia A, Heemstra RJ, Bigge CF, Chen J, Ciske FA, Davis JA, Ellis T, Esmaeil N, Flynn D, Han S, Jalaie M, Ohren JF, Powell NA.: Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-Îł. Bioorg Med Chem Lett, Volume 23 (3), 2013;PAMPA;0.000007079457843841373
MM473955;MM473955;CCc1nc2c(C)cn(Cc3ccccc3C#N)c(=O)c2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21;RAUNYZMCEZPALE-NDEPHWFRSA-N;552.64;5.37;71520501;CHEMBL2322176;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2327547/target=_blank>CHEMBL2327547</a>;;-4.72;Casimiro-Garcia A, Heemstra RJ, Bigge CF, Chen J, Ciske FA, Davis JA, Ellis T, Esmaeil N, Flynn D, Han S, Jalaie M, Ohren JF, Powell NA.: Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-Îł. Bioorg Med Chem Lett, Volume 23 (3), 2013;PAMPA;0.000019054607179632484
MM473958;MM473958;CCc1nc2ccn(Cc3ccccc3C)c(=O)c2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21;RTDOCGJRLLGHRA-NDEPHWFRSA-N;527.63;5.5;71521302;CHEMBL2322444;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2327547/target=_blank>CHEMBL2327547</a>;;-5.44;Casimiro-Garcia A, Heemstra RJ, Bigge CF, Chen J, Ciske FA, Davis JA, Ellis T, Esmaeil N, Flynn D, Han S, Jalaie M, Ohren JF, Powell NA.: Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-Îł. Bioorg Med Chem Lett, Volume 23 (3), 2013;PAMPA;0.0000036307805477010103
MM473957;MM473957;CCc1nc2ccn(Cc3ccccc3C#N)c(=O)c2n1C1CCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21;NBDDZFPMRAAKFW-NDEPHWFRSA-N;538.62;5.06;71521416;CHEMBL2322445;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2327547/target=_blank>CHEMBL2327547</a>;;-4.97;Casimiro-Garcia A, Heemstra RJ, Bigge CF, Chen J, Ciske FA, Davis JA, Ellis T, Esmaeil N, Flynn D, Han S, Jalaie M, Ohren JF, Powell NA.: Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-Îł. Bioorg Med Chem Lett, Volume 23 (3), 2013;PAMPA;0.00001071519305237607
MM473705;MM473705;CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1;HIWVLHPKZNBSBE-OUKQBFOZSA-N;529.97;4.48;67960134;CHEMBL2325503;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-4.94;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.000011481536214968817
MM473959;MM473959;COc1cc(N2Cc3ccc(Sc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1;IOVNPTLMMFSPCO-UHFFFAOYSA-N;479.58;5.02;60169096;CHEMBL2337725;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2342862/target=_blank>CHEMBL2342862</a>;;-5.72;Lim CJ, Kim JY, Lee BH, Oh KS, Yi KY.: Synthesis and SAR study of pyrrolo[3,4-b]pyridin-7(6H)-one derivatives as melanin concentrating hormone receptor 1 (MCH-R1) antagonists. Bioorg Med Chem Lett, Volume 23 (6), 2013;PAMPA;0.0000019054607179632483
MM472885;MM472885;CCCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1N;IYTDSNSLAQHLJL-XIRDDKMYSA-N;318.46;3.14;44431744;CHEMBL234412;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL893073/target=_blank>CHEMBL893073</a>;;-5.6;LĂĽbbers T, BĂ¶hringer M, Gobbi L, Hennig M, Hunziker D, Kuhn B, LĂ¶ffler B, Mattei P, Narquizian R, Peters JU, Ruff Y, Wessel HP, Wyss P.: 1,3-disubstituted 4-aminopiperidines as useful tools in the optimization of the 2-aminobenzo[a]quinolizine dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 17 (11), 2007;PAMPA;0.0000025118864315095823
MM472628;MM472628;CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1;LGPZTQXZPZVKSU-UHFFFAOYSA-N;327.41;4.11;71655597;CHEMBL2347710;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2351844/target=_blank>CHEMBL2351844</a>;;-4.11;Hong S, Kim J, Yun SM, Lee H, Park Y, Hong SS, Hong S.: Discovery of new benzothiazole-based inhibitors of breakpoint cluster region-Abelson kinase including the T315I mutant. J Med Chem, Volume 56 (9), 2013;PAMPA;0.00007762471166286911
MM472627;MM472627;COc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1;LAAHHHDILCOULN-UHFFFAOYSA-N;343.41;3.09;71655728;CHEMBL2347723;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2351844/target=_blank>CHEMBL2351844</a>;;-4.29;Hong S, Kim J, Yun SM, Lee H, Park Y, Hong SS, Hong S.: Discovery of new benzothiazole-based inhibitors of breakpoint cluster region-Abelson kinase including the T315I mutant. J Med Chem, Volume 56 (9), 2013;PAMPA;0.00005128613839913648
MM472626;MM472626;COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1;AIZRLMRCMYABCS-UHFFFAOYSA-N;425.56;3.34;71655730;CHEMBL2347725;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2351844/target=_blank>CHEMBL2351844</a>;;-4.93;Hong S, Kim J, Yun SM, Lee H, Park Y, Hong SS, Hong S.: Discovery of new benzothiazole-based inhibitors of breakpoint cluster region-Abelson kinase including the T315I mutant. J Med Chem, Volume 56 (9), 2013;PAMPA;0.000011748975549395302
MM473818;MM473818;O=C(O)CCc1sc(C=C2NC(=O)CS2)nc1-c1ccccn1;FXCKSJPZDBQRLO-KPKJPENVSA-N;347.42;2.38;136219141;CHEMBL2348091;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3106895/target=_blank>CHEMBL3106895</a>;;-6.29;Sogame S, Suenaga Y, Atobe M, Kawanishi M, Tanaka E, Miyoshi S.: Discovery of a benzimidazole series of ADAMTS-5 (aggrecanase-2) inhibitors by scaffold hopping. Eur J Med Chem, Volume 71, 2014;PAMPA;0.0000005128613839913648
MM472878;MM472878;O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1;GXALXAKNHIROPE-QAQDUYKDSA-N;455.48;6.65;53387035;CHEMBL2364624;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4307359/target=_blank>CHEMBL4307359</a>;;-5;Harrison TJ, Bauer D, Berdichevsky A, Chen X, Duvadie R, Hoogheem B, Hatsis P, Liu Q, Mao J, Miduturu V, Rocheford E, Zecri F, Zessis R, Zheng R, Zhu Q, Streeper R, Patel SJ.: Successful Strategies for Mitigation of a Preclinical Signal for Phototoxicity in a DGAT1 Inhibitor. ACS Med Chem Lett, Volume 10 (8), 2019;PAMPA;0.00001
MM472887;MM472887;CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC;;381.48;4.31;11848624;CHEMBL236587;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.35;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.000004466835921509635
MM472887;MM472887;CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC;;381.48;4.31;11848624;CHEMBL236587;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902572/target=_blank>CHEMBL902572</a>;;-5.35;Martin RE, Green LG, Guba W, Kratochwil N, Christ A.: Discovery of the first nonpeptidic, small-molecule, highly selective somatostatin receptor subtype 5 antagonists: a chemogenomics approach. J Med Chem, Volume 50 (25), 2007;PAMPA;0.000004466835921509635
MM473046;MM473046;CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl;JVCJWEYSNNCGKX-UHFFFAOYSA-N;385.9;4.96;24740863;CHEMBL236610;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-6.31;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000004897788193684466
MM474432;MM474432;CC(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)CC4)nn23)cn1;KIVBSGFPJMMGJQ-UHFFFAOYSA-N;393.54;3.76;53357953;CHEMBL2380687;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2384453/target=_blank>CHEMBL2384453</a>;;-5.09;Chapman TM, Osborne SA, Bouloc N, Large JM, Wallace C, Birchall K, Ansell KH, Jones HM, Taylor D, Clough B, Green JL, Holder AA.: Substituted imidazopyridazines are potent and selective inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). Bioorg Med Chem Lett, Volume 23 (10), 2013;PAMPA;0.000008128305161640995
MM474431;MM474431;CC(C)CCNc1ccc(-c2cnc3ccc(NC4CCN(C)C4)nn23)cn1;RUDLWCBRULBWIA-UHFFFAOYSA-N;379.51;3.37;53358184;CHEMBL2380692;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2384453/target=_blank>CHEMBL2384453</a>;;-4.94;Chapman TM, Osborne SA, Bouloc N, Large JM, Wallace C, Birchall K, Ansell KH, Jones HM, Taylor D, Clough B, Green JL, Holder AA.: Substituted imidazopyridazines are potent and selective inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). Bioorg Med Chem Lett, Volume 23 (10), 2013;PAMPA;0.000011481536214968817
MM474430;MM474430;CC(C)CCNc1ccc(-c2cnc3ccc(N4CCC(N(C)C)CC4)nn23)cn1;CEUYRPFXZOTKQS-UHFFFAOYSA-N;407.57;3.78;71612718;CHEMBL2380695;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2384453/target=_blank>CHEMBL2384453</a>;;-4.86;Chapman TM, Osborne SA, Bouloc N, Large JM, Wallace C, Birchall K, Ansell KH, Jones HM, Taylor D, Clough B, Green JL, Holder AA.: Substituted imidazopyridazines are potent and selective inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). Bioorg Med Chem Lett, Volume 23 (10), 2013;PAMPA;0.000013803842646028839
MM474429;MM474429;CC(C)CCNc1ccc(-c2cnc3ccc(N4CCC(N)CC4)nn23)cn1;WRLSFIWLUITXLE-UHFFFAOYSA-N;379.51;3.18;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2384453/target=_blank>CHEMBL2384453</a>;;-5.26;Chapman TM, Osborne SA, Bouloc N, Large JM, Wallace C, Birchall K, Ansell KH, Jones HM, Taylor D, Clough B, Green JL, Holder AA.: Substituted imidazopyridazines are potent and selective inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). Bioorg Med Chem Lett, Volume 23 (10), 2013;PAMPA;0.0000054954087385762485
MM472535;MM472535;O=C(O)c1ccccc1Nc1ccccc1;ZWJINEZUASEZBH-UHFFFAOYSA-N;213.24;3.13;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.86;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000013803842646028839
MM472891;MM472891;Cc1c(N2CC(=O)NS2(=O)=O)csc1-c1cccc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1;MRPOOXOVLHKTGX-UHFFFAOYSA-N;560.72;3.31;44439101;CHEMBL238538;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886820/target=_blank>CHEMBL886820</a>;;-6.72;Wan ZK, Follows B, Kirincich S, Wilson D, Binnun E, Xu W, Joseph-McCarthy D, Wu J, Smith M, Zhang YL, Tam M, Erbe D, Tam S, Saiah E, Lee J.: Probing acid replacements of thiophene PTP1B inhibitors. Bioorg Med Chem Lett, Volume 17 (10), 2007;PAMPA;0.00000019054607179632483
MM474433;MM474433;COc1ccccc1OC[C@@H](O)CO;HSRJKNPTNIJEKV-QMMMGPOBSA-N;198.22;0.43;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2396357/target=_blank>CHEMBL2396357</a>;;-5.09;Hadimani MB, Purohit MK, Vanampally C, Van der Ploeg R, Arballo V, Morrow D, Frizzi KE, Calcutt NA, Fernyhough P, Kotra LP.: Guaifenesin derivatives promote neurite outgrowth and protect diabetic mice from neuropathy. J Med Chem, Volume 56 (12), 2013;PAMPA;0.000008128305161640995
MM473975;MM473975;COc1c(-c2ccc3c(c2)CC=C3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;NRKKCVNJJVPVTF-UHFFFAOYSA-N;495.6;2.99;25234686;CHEMBL2392412;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-5.27;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.000005370317963702533
MM473974;MM473974;COc1c(-c2ccc3c(c2)CC=C3C(C)(C)NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;SZESPTRIDHGUMG-UHFFFAOYSA-N;523.66;3.77;25234688;CHEMBL2392414;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-5.39;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.000004073802778041131
MM473973;MM473973;COc1c(-c2ccc3c(c2)CCC3=NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;BSGREXYSTRLYNX-SZXQPVLSSA-N;496.59;2.7;25234281;CHEMBL2392415;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-6.33;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0000004677351412871981
MM473972;MM473972;COc1c(-c2ccc3c(c2)CCC3NNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;LWUPFIBYTKEWJQ-UHFFFAOYSA-N;498.61;2.54;25234446;CHEMBL2392416;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-6.62;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.000000239883291901949
MM473980;MM473980;COc1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;;488.57;3.06;58195056;CHEMBL2392417;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-6.66;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0000002187761623949552
MM473980;MM473980;COc1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;;488.57;3.06;58195056;CHEMBL2392417;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.6;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00000025118864315095823
MM473979;MM473979;COc1c(-c2ccc3c(CNS(C)(=O)=O)csc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;CNFBZBKPLGSFTC-UHFFFAOYSA-N;513.64;3.76;25234613;CHEMBL2392419;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-6.09;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0000008128305161640995
MM473978;MM473978;COc1c(-c2ccc3nc(NS(C)(=O)=O)sc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;VQTJHVDHKTWBNP-UHFFFAOYSA-N;500.6;3.48;25234761;CHEMBL2392420;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-5.85;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0000014125375446227554
MM473977;MM473977;COc1c(-c2ccc3cc(CNS(C)(=O)=O)sc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;NWDQPWDUNFAXND-UHFFFAOYSA-N;513.64;3.76;25234914;CHEMBL2392421;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-6.09;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.0000008128305161640995
MM473976;MM473976;COc1c(-c2ccc3c(c2)CCC3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C;IYTYOXLXXMKIMX-UHFFFAOYSA-N;497.62;3.08;25234361;CHEMBL2392422;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2393996/target=_blank>CHEMBL2393996</a>;;-5.05;Krueger AC, Randolph JT, DeGoey DA, Donner PL, Flentge CA, Hutchinson DK, Liu D, Motter CE, Rockway TW, Wagner R, Beno DW, Koev G, Lim HB, Beyer JM, Mondal R, Liu Y, Kati WM, Longenecker KL, Molla A, Stewart KD, Maring CJ.: Aryl uracil inhibitors of hepatitis C virus NS5B polymerase: synthesis and characterization of analogs with a fused 5,6-bicyclic ring motif. Bioorg Med Chem Lett, Volume 23 (12), 2013;PAMPA;0.00000891250938133746
MM473970;MM473970;CCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C;MZSJMBUEKNPGKA-UHFFFAOYSA-N;316.45;3.55;71603119;CHEMBL2392718;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.4;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.00039810717055349735
MM473969;MM473969;O=C(Nc1nccs1)NC12CC3CC(CC(C3)C1)C2;CEPVJDPYPKTWKB-UHFFFAOYSA-N;277.39;3.23;4686891;CHEMBL2392720;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.27;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0005370317963702527
MM473968;MM473968;Cc1csc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1;GZINVYLOJRBPTG-UHFFFAOYSA-N;291.42;3.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.12;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0007585775750291836
MM473967;MM473967;Cc1cnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)s1;QDNCTWGSGILVRL-UHFFFAOYSA-N;291.42;3.54;47103132;CHEMBL2392722;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-4.52;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.000030199517204020192
MM473966;MM473966;CC(C)c1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1;OSDZNESIEIWHIO-UHFFFAOYSA-N;304.39;3.28;71602943;CHEMBL2392725;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.48;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0003311311214825911
MM473965;MM473965;CCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C;BUYVCAFQTNKBIY-UHFFFAOYSA-N;316.45;3.69;71602998;CHEMBL2392731;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.09;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0008128305161640995
MM473964;MM473964;CC(C)(C)c1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1;TWENLQAITOETCW-UHFFFAOYSA-N;317.43;3.92;71603056;CHEMBL2392734;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-2.94;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0011481536214968829
MM473963;MM473963;Cc1csc(NC(=O)NC2C3CC4CC(C3)CC2C4)n1;BZWAQJJUJUGDCR-UHFFFAOYSA-N;291.42;3.4;71603058;CHEMBL2392736;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.16;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0006918309709189362
MM473962;MM473962;CC(C)c1nnc(NC(=O)NC2C3CC4CC(C3)CC2C4)o1;GYRPEMAUAOASTR-UHFFFAOYSA-N;304.39;3.14;71603059;CHEMBL2392737;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.32;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.00047863009232263854
MM473961;MM473961;O=C(Nc1nnc(C2CC2)o1)NC1C2CC3CC(C2)CC1C3;PABDFSBOTCYGMU-UHFFFAOYSA-N;302.38;2.89;71603060;CHEMBL2392738;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.07;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0008511380382023768
MM473960;MM473960;O=C(Nc1nnc(C2CCC2)o1)NC1C2CC3CC(C2)CC1C3;JWRUCAWPBUBNQH-UHFFFAOYSA-N;316.41;3.28;71603061;CHEMBL2392739;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3.07;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.0008511380382023768
MM473971;MM473971;CCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C;DJRXZTPBXKMXJQ-UHFFFAOYSA-N;302.42;3.16;71603118;CHEMBL2392740;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2394219/target=_blank>CHEMBL2394219</a>;;-3;North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.: Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties. Bioorg Med Chem, Volume 21 (9), 2013;PAMPA;0.001
MM472635;MM472635;CC(C)OC(=O)OCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1;;418.35;3.18;57382106;CHEMBL2396975;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398996/target=_blank>CHEMBL2398996</a>;;-4.38;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.00004168693834703355
MM472635;MM472635;CC(C)OC(=O)OCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1;;418.35;3.18;57382106;CHEMBL2396975;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398998/target=_blank>CHEMBL2398998</a>;;-4.13;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.00007413102413009176
MM472636;MM472636;CC(C)OC(=O)OCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O;;418.35;3.18;71583735;CHEMBL2396976;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398996/target=_blank>CHEMBL2398996</a>;;-5.01;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.000009772372209558111
MM472636;MM472636;CC(C)OC(=O)OCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O;;418.35;3.18;71583735;CHEMBL2396976;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398998/target=_blank>CHEMBL2398998</a>;;-4.56;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.00002754228703338169
MM473989;MM473989;ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1;DGUCATVGNKWMHQ-UHFFFAOYSA-N;428.72;5.31;71747830;CHEMBL2397799;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.49;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000003235936569296281
MM473988;MM473988;Fc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1;GXIBVDBBEJEVPC-UHFFFAOYSA-N;367.82;4.69;71747831;CHEMBL2397800;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.12;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000007585775750291836
MM473987;MM473987;ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1;;428.72;5.31;71747833;CHEMBL2397802;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.18;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000006606934480075964
MM473987;MM473987;ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1;;428.72;5.31;71747833;CHEMBL2397802;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.18;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000006606934480075964
MM473986;MM473986;Clc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1;QNKRFRCYRMDLLE-UHFFFAOYSA-N;477.19;5.83;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.04;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000009120108393559096
MM473985;MM473985;Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1;;477.19;5.83;71748014;CHEMBL2397805;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.06;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000008709635899560814
MM473985;MM473985;Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1;;477.19;5.83;71748014;CHEMBL2397805;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.06;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000008709635899560814
MM473984;MM473984;Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1;BDVXUKAIEGCZSB-UHFFFAOYSA-N;477.19;5.83;71748015;CHEMBL2397806;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.37;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.000004265795188015926
MM473983;MM473983;Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1;MEFXUBVFUNBNFN-UHFFFAOYSA-N;460.74;5.32;71748018;CHEMBL2397809;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-4.97;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.00001071519305237607
MM473982;MM473982;ClC(Cn1ncc2c(NCc3ccc(Br)cc3)ncnc21)c1ccc(Br)cc1;FRNGTWDSALHYQF-UHFFFAOYSA-N;521.64;5.94;71745296;CHEMBL2397812;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2399896/target=_blank>CHEMBL2399896</a>;;-5.47;Radi M, Tintori C, Musumeci F, Brullo C, Zamperini C, Dreassi E, Fallacara AL, Vignaroli G, Crespan E, Zanoli S, Laurenzana I, Filippi I, Maga G, Schenone S, Angelucci A, Botta M.: Design, synthesis, and biological evaluation of pyrazolo[3,4-d]pyrimidines active in vivo on the Bcr-Abl T315I mutant. J Med Chem, Volume 56 (13), 2013;PAMPA;0.0000033884415613920275
MM472630;MM472630;O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3cccs3)c2)C1;WXBQPCKIPAMLGX-UHFFFAOYSA-N;424.95;5.56;73349029;CHEMBL2398669;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-10;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.0000000001
MM472633;MM472633;O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1;HERLZBNILRVHQN-UHFFFAOYSA-N;408.89;5.09;71681561;CHEMBL2398678;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-8.3;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.000000005011872336272715
MM472632;MM472632;O=C(Nc1cccc(Oc2ccccc2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1;QETYFFHAWUQFJS-UHFFFAOYSA-N;536.47;7.01;71682046;CHEMBL2398697;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-5.1;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.000007943282347242822
MM472631;MM472631;O=C(Nc1cccc(Cc2ccccc2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1;PIADYIGFSLLCTB-UHFFFAOYSA-N;534.5;6.81;71682047;CHEMBL2398698;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-4.7;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.000019952623149688786
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902035/target=_blank>CHEMBL902035</a>;;-8.7;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;PAMPA;0.0000000019952623149688828
MM473995;MM473995;Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cnccc1Cl;URKTVJHBWZWGTM-UHFFFAOYSA-N;379.87;5.57;71712455;CHEMBL2401889;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.1;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0007943282347242813
MM474009;MM474009;COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cnccc1Cl;ASFFGFJRWLXSKV-UHFFFAOYSA-N;395.87;5.27;71712456;CHEMBL2401890;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.92;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.00012022644346174131
MM474005;MM474005;O=C(Nc1cc(-c2nc3ccccc3s2)ccc1F)c1cnccc1Cl;UNRWXUXAORADNP-UHFFFAOYSA-N;383.84;5.4;71712457;CHEMBL2401891;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.51;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0003090295432513592
MM474000;MM474000;Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cnccc1Cl;GJGRLDKXWFIFJV-UHFFFAOYSA-N;363.8;5.1;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.19;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0006456542290346556
MM474004;MM474004;COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cnccc1Cl;IVUJJROKDJKGFB-UHFFFAOYSA-N;379.8;4.8;71712600;CHEMBL2401894;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.41;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0003890451449942805
MM474007;MM474007;O=C(Nc1cc(-c2nc3ccccc3o2)ccc1F)c1cnccc1Cl;QBZMYHABXDMPGR-UHFFFAOYSA-N;367.77;4.93;71712601;CHEMBL2401895;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.59;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0002570395782768865
MM474006;MM474006;O=C(Nc1ccc(F)c(-c2nc3ccccc3o2)c1)c1cnccc1Cl;CWDJUFUNGLSJJE-UHFFFAOYSA-N;367.77;4.93;71712602;CHEMBL2401896;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.52;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0003019951720402016
MM473994;MM473994;C=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1;FOCYZIXAZWHKST-UHFFFAOYSA-N;280.35;4.09;71714534;CHEMBL2401897;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.1;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0007943282347242813
MM473991;MM473991;CC=CC(=O)Nc1cccc(-c2nc3ccccc3s2)c1;RLYNKGLWVUQIAM-QHHAFSJGSA-N;294.38;4.48;71714535;CHEMBL2401898;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-2.78;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0016595869074375613
MM473992;MM473992;C=C(C)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1;LIFQWIGQWZGUEX-UHFFFAOYSA-N;294.38;4.48;17297295;CHEMBL2401899;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.01;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.000977237220955811
MM473990;MM473990;CN(C)CCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1;QTGJSUSNSIJBAT-UHFFFAOYSA-N;325.44;3.85;71712317;CHEMBL2401901;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-2.68;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0020892961308540386
MM473999;MM473999;O=C(CCl)Nc1cccc(-c2nc3ccccc3s2)c1;IKKWOYOCXJIEKT-UHFFFAOYSA-N;302.79;4.14;17078686;CHEMBL2401902;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.18;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0006606934480075957
MM473996;MM473996;CC(Cl)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1;HIHYFMPTWYSBAC-UHFFFAOYSA-N;316.81;4.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.11;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0007762471166286919
MM473993;MM473993;CC(C)(CCl)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1;YBNVQKZJZOGCRE-UHFFFAOYSA-N;344.87;5.17;71712319;CHEMBL2401904;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.05;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0008912509381337459
MM473997;MM473997;O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cnccc1Cl;NCXWAHCXIPNKIU-UHFFFAOYSA-N;365.85;5.26;71712320;CHEMBL2401905;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.14;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0007244359600749898
MM473998;MM473998;O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccnc1Cl;RVBRBPXTTKBUAD-UHFFFAOYSA-N;365.85;5.26;1086004;CHEMBL2401906;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.17;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0006760829753919819
MM474003;MM474003;O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccnc(Cl)c1;MIPMQEAPFPCULK-UHFFFAOYSA-N;365.85;5.26;46527388;CHEMBL2401908;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.32;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.00047863009232263854
MM474001;MM474001;O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccncc1Cl;PJJHVUDEEHFXKO-UHFFFAOYSA-N;365.85;5.26;71712452;CHEMBL2401909;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.25;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.0005623413251903491
MM474008;MM474008;O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cnc(Cl)s1;BMEKANQMCVMOHD-UHFFFAOYSA-N;371.87;5.33;71712454;CHEMBL2401911;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2405174/target=_blank>CHEMBL2405174</a>;;-3.88;Hwang JY, Smithson DC, Holbrook G, Zhu F, Connelly MC, Kaiser M, Brun R, Kiplin Guy R.: Optimization of the electrophile of chloronitrobenzamide leads active against Trypanosoma brucei. Bioorg Med Chem Lett, Volume 23 (14), 2013;PAMPA;0.00013182567385564074
MM473833;MM473833;CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O;MJNNONLDVCCGCA-ZQHAHMAHSA-N;312.41;4.07;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2404840/target=_blank>CHEMBL2404840</a>;;-3.28;Hadi V, Hotard M, Ling T, Salinas YG, Palacios G, Connelly M, Rivas F.: Evaluation of Jatropha isabelli natural products and their synthetic analogs as potential antimalarial therapeutic agents. Eur J Med Chem, Volume 65, 2013;PAMPA;0.0005248074602497728
MM473832;MM473832;CC1=C2CC(C)(C)/C(c3ccc(C(F)(F)F)cc3)=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O;HOTXTAPRMCVGAU-NWBFCAHESA-N;456.5;6.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2404840/target=_blank>CHEMBL2404840</a>;;-3.97;Hadi V, Hotard M, Ling T, Salinas YG, Palacios G, Connelly M, Rivas F.: Evaluation of Jatropha isabelli natural products and their synthetic analogs as potential antimalarial therapeutic agents. Eur J Med Chem, Volume 65, 2013;PAMPA;0.00010715193052376059
MM474011;MM474011;CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;;624.61;5.64;71762922;CHEMBL2407628;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.68;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000020892961308540407
MM474011;MM474011;CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;;624.61;5.64;71762922;CHEMBL2407628;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2411066/target=_blank>CHEMBL2411066</a>;;-5.68;Vignaroli G, Zamperini C, Dreassi E, Radi M, Angelucci A, SanitĂ  P, Crespan E, Kissova M, Maga G, Schenone S, Musumeci F, Botta M.: Pyrazolo[3,4-d]pyrimidine Prodrugs: Strategic Optimization of the Aqueous Solubility of Dual Src/Abl Inhibitors. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.0000020892961308540407
MM474438;MM474438;Nc1ccccc1NC(=O)c1ccc(CN=C2NC(c3ccccc3)CS2)cc1;SMTXKVURUPJKNQ-OAQYLSRUSA-N;402.52;4.45;136239447;CHEMBL2407717;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410090/target=_blank>CHEMBL2410090</a>;;-4.29;Marson CM, Matthews CJ, Yiannaki E, Atkinson SJ, Soden PE, Shukla L, Lamadema N, Thomas NS.: Discovery of potent, isoform-selective inhibitors of histone deacetylase containing chiral heterocyclic capping groups and a N-(2-aminophenyl)benzamide binding unit. J Med Chem, Volume 56 (15), 2013;PAMPA;0.00005128613839913648
MM474437;MM474437;Cc1ccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(C#N)c(O)c43)cc2)cc1;CZDSKZBGMJONHZ-UHFFFAOYSA-N;375.82;4.52;67052881;CHEMBL2408232;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410001/target=_blank>CHEMBL2410001</a>;;-6.32;Mirguet O, Sautet S, ClĂ©ment CA, Toum J, Donche F, Marques C, Rondet E, Pizzonero M, Beaufils B, Dudit Y, Huet P, Trottet L, Grondin P, Brusq JM, Boursier E, Saintillan Y, Nicodeme E.: Discovery of Pyridones As Oral AMPK Direct Activators. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.000000478630092322638
MM474436;MM474436;CCc1ccc(-n2c(Cl)cc3[nH]c(=O)c(-c4ccccc4)c(O)c32)cc1;CNKANSZIAKIZPN-UHFFFAOYSA-N;364.83;4.91;54727513;CHEMBL2408234;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410001/target=_blank>CHEMBL2410001</a>;;-4.82;Mirguet O, Sautet S, ClĂ©ment CA, Toum J, Donche F, Marques C, Rondet E, Pizzonero M, Beaufils B, Dudit Y, Huet P, Trottet L, Grondin P, Brusq JM, Boursier E, Saintillan Y, Nicodeme E.: Discovery of Pyridones As Oral AMPK Direct Activators. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.000015135612484362071
MM474435;MM474435;COc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)c(-c5ccccc5)c(O)c43)cc2)c1O;ZYDQKSGHSBJFMP-UHFFFAOYSA-N;458.9;5.73;54727473;CHEMBL2408235;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2410001/target=_blank>CHEMBL2410001</a>;;-4.96;Mirguet O, Sautet S, ClĂ©ment CA, Toum J, Donche F, Marques C, Rondet E, Pizzonero M, Beaufils B, Dudit Y, Huet P, Trottet L, Grondin P, Brusq JM, Boursier E, Saintillan Y, Nicodeme E.: Discovery of Pyridones As Oral AMPK Direct Activators. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.000010964781961431852
MM473091;MM473091;CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl;DARWEDNPGILOPQ-UHFFFAOYSA-N;387.91;3.84;11963995;CHEMBL241329;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1212339/target=_blank>CHEMBL1212339</a>;;-5.71;Alker A, Binggeli A, Christ AD, Green L, Maerki HP, Martin RE, Mohr P.: Piperidinyl-nicotinamides as potent and selective somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 20 (15), 2010;PAMPA;0.0000019498445997580454
MM474029;MM474029;N#Cc1c(Cl)nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1;PWFVTINZOVIFQP-UHFFFAOYSA-N;470.02;6.25;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-4.99;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.000010232929922807536
MM474028;MM474028;N#Cc1c(Cl)nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1;NXFUAVRJMVGTEU-UHFFFAOYSA-N;484.05;6.64;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-4.99;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.000010232929922807536
MM474027;MM474027;N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1Cl;APUNUGFNNAECLO-UHFFFAOYSA-N;351.84;3.55;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-5.13;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.000007413102413009177
MM474026;MM474026;N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl;KPKNMUAGNOEDIE-UHFFFAOYSA-N;379.9;4.19;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-5.07;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.00000851138038202376
MM474025;MM474025;N#Cc1cc(C#N)c(NCCCC2CCN(Cc3ccccc3)CC2)nc1Cl;CXJHSZNBWBHAQG-UHFFFAOYSA-N;393.92;4.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-5.22;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.000006025595860743581
MM474024;MM474024;N#Cc1cc(C#N)c(NCCCCC2CCN(Cc3ccccc3)CC2)nc1Cl;VPVULNNWJJSXOM-UHFFFAOYSA-N;407.95;4.97;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-5.16;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.0000069183097091893625
MM474023;MM474023;N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1NC1CCN(Cc2ccccc2)CC1;OXQRMHHRDWXOPE-UHFFFAOYSA-N;505.67;4.98;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2421447/target=_blank>CHEMBL2421447</a>;;-5.3;Samadi A, de la Fuente Revenga M, PĂ©rez C, Iriepa I, Moraleda I, RodrĂ­guez-Franco MI, Marco-Contelles J.: Synthesis, pharmacological assessment, and molecular modeling of 6-chloro-pyridonepezils: new dual AChE inhibitors as potential drugs for the treatment of Alzheimer's disease. Eur J Med Chem, Volume 67, 2013;PAMPA;0.000005011872336272725
MM471257;MM471257;COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC;SWEOAXMICIJCQC-UHFFFAOYSA-N;420.51;3.86;53245590;CHEMBL2431120;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2433249/target=_blank>CHEMBL2433249</a>;;-2.68;Peddibhotla S, Hedrick MP, Hershberger P, Maloney PR, Li Y, Milewski M, Gosalia P, Gray W, Mehta A, Sugarman E, Hood B, Suyama E, Nguyen K, Heynen-Genel S, Vasile S, Salaniwal S, Stonich D, Su Y, Mangravita-Novo A, Vicchiarelli M, Roth GP, Smith LH, Chung TD, Hanson GR, Thomas JB, Caron MG, Barak LS, Pinkerton AB.: Discovery of ML314, a Brain Penetrant Non-Peptidic Î˛-Arrestin Biased Agonist of the Neurotensin NTR1 Receptor. ACS Med Chem Lett, Volume 4 (9), 2013;PAMPA;0.0020892961308540386
MM474032;MM474032;O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4ccccc4)CC3)cn2)cc1;BZKHTWAGPLWPPO-LJAQVGFWSA-N;572.73;5.55;16041411;CHEMBL2434978;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439730/target=_blank>CHEMBL2439730</a>;;-4.93;Skerlj R, Bridger G, Zhou Y, Bourque E, McEachern E, Metz M, Harwig C, Li TS, Yang W, Bogucki D, Zhu Y, Langille J, Veale D, Ba T, Bey M, Baird I, Kaller A, Krumpak M, Leitch D, Satori M, Vocadlo K, Guay D, Nan S, Yee H, Crawford J, Chen G, Wilson T, Carpenter B, Gauthier D, Macfarland R, Mosi R, Bodart V, Wong R, Fricker S, Schols D.: Design of substituted imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 antagonists: potent inhibitors of R5 HIV-1 replication. J Med Chem, Volume 56 (20), 2013;PAMPA;0.000011748975549395302
MM474033;MM474033;Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1;NAYZSSQGIKJDGG-PMERELPUSA-N;570.69;5.5;58835024;CHEMBL2435852;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439730/target=_blank>CHEMBL2439730</a>;;-5.11;Skerlj R, Bridger G, Zhou Y, Bourque E, McEachern E, Metz M, Harwig C, Li TS, Yang W, Bogucki D, Zhu Y, Langille J, Veale D, Ba T, Bey M, Baird I, Kaller A, Krumpak M, Leitch D, Satori M, Vocadlo K, Guay D, Nan S, Yee H, Crawford J, Chen G, Wilson T, Carpenter B, Gauthier D, Macfarland R, Mosi R, Bodart V, Wong R, Fricker S, Schols D.: Design of substituted imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 antagonists: potent inhibitors of R5 HIV-1 replication. J Med Chem, Volume 56 (20), 2013;PAMPA;0.00000776247116628691
MM474030;MM474030;CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1;FJAGYOZYOQUDEQ-HKBQPEDESA-N;584.72;5.76;58835217;CHEMBL2435856;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439730/target=_blank>CHEMBL2439730</a>;;-4.91;Skerlj R, Bridger G, Zhou Y, Bourque E, McEachern E, Metz M, Harwig C, Li TS, Yang W, Bogucki D, Zhu Y, Langille J, Veale D, Ba T, Bey M, Baird I, Kaller A, Krumpak M, Leitch D, Satori M, Vocadlo K, Guay D, Nan S, Yee H, Crawford J, Chen G, Wilson T, Carpenter B, Gauthier D, Macfarland R, Mosi R, Bodart V, Wong R, Fricker S, Schols D.: Design of substituted imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 antagonists: potent inhibitors of R5 HIV-1 replication. J Med Chem, Volume 56 (20), 2013;PAMPA;0.00001230268770812381
MM474031;MM474031;Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1;OKRZBWWJVVVKHT-PMERELPUSA-N;569.71;4.9;58834953;CHEMBL2435858;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439730/target=_blank>CHEMBL2439730</a>;;-4.92;Skerlj R, Bridger G, Zhou Y, Bourque E, McEachern E, Metz M, Harwig C, Li TS, Yang W, Bogucki D, Zhu Y, Langille J, Veale D, Ba T, Bey M, Baird I, Kaller A, Krumpak M, Leitch D, Satori M, Vocadlo K, Guay D, Nan S, Yee H, Crawford J, Chen G, Wilson T, Carpenter B, Gauthier D, Macfarland R, Mosi R, Bodart V, Wong R, Fricker S, Schols D.: Design of substituted imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 antagonists: potent inhibitors of R5 HIV-1 replication. J Med Chem, Volume 56 (20), 2013;PAMPA;0.000012022644346174132
MM474443;MM474443;CN1CCC(Nc2ccc3ncc(-c4cnn(-c5cnccn5)c4)n3n2)CC1;TVZFZVLMJJPNJS-UHFFFAOYSA-N;375.44;1.88;66549112;CHEMBL2436440;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-7.3;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.00000005011872336272725
MM474442;MM474442;NC1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(F)cc5)c4)n3n2)CC1;QEVNEODRZSMEST-QAQDUYKDSA-N;391.45;3.4;72375441;CHEMBL2436441;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-5.37;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.000004265795188015926
MM474441;MM474441;Fc1ccc(-n2cc(-c3cnc4ccc(NC5CCC(N6CCCC6)CC5)nn34)cn2)cc1;ZTJQMIAJXJTMNB-MEMLXQNLSA-N;445.55;4.54;72375442;CHEMBL2436442;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-4.98;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.000010471285480508985
MM474440;MM474440;CN1CCC(Oc2ccc3ncc(-c4cnn(-c5ccc(F)cc5)c4)n3n2)CC1;JRSLWKGUIMBYLK-UHFFFAOYSA-N;392.44;3.19;72375443;CHEMBL2436443;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-4.67;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.000021379620895022323
MM474439;MM474439;Fc1ccc(-n2cc(-c3cnn4ccc(C5CCCNC5)nc34)cn2)cc1;FQRJKOPMEKMPIB-UHFFFAOYSA-N;362.41;3.19;72375444;CHEMBL2436444;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-4.66;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.00002187761623949552
MM474445;MM474445;c1ccc(-n2cc(-c3cnc4ccc(NC5CCNCC5)nn34)cn2)cc1;RUELNBPHROFCEJ-UHFFFAOYSA-N;359.44;2.75;73353994;CHEMBL2436454;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-5.64;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.0000022908676527677747
MM474444;MM474444;CN1CCC(Nc2ccc3ncc(-c4cnn(-c5cccc(F)c5)c4)n3n2)CC1;KAHXWCMLLCYZQC-UHFFFAOYSA-N;391.45;3.23;72375345;CHEMBL2436460;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2439446/target=_blank>CHEMBL2439446</a>;;-4.96;Large JM, Osborne SA, Smiljanic-Hurley E, Ansell KH, Jones HM, Taylor DL, Clough B, Green JL, Holder AA.: Imidazopyridazines as potent inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1): Preparation and evaluation of pyrazole linked analogues. Bioorg Med Chem Lett, Volume 23 (21), 2013;PAMPA;0.000010964781961431852
MM474142;MM474142;O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1;KSHJXDWYTZJUEI-UHFFFAOYSA-N;377.45;2.7;6478034;CHEMBL243876;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-5.66;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000021877616239495517
MM472637;MM472637;CCCCC(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c1ccc(C=C2SC(=S)N(CCCC)C2=O)cc1)C(N)=O;IYNRFFXZCIBVIZ-OPIGBIQLSA-N;717.96;1.82;72713955;CHEMBL2440322;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2447436/target=_blank>CHEMBL2447436</a>;;-5.79;Nitsche C, Schreier VN, Behnam MA, Kumar A, Bartenschlager R, Klein CD.: Thiazolidinone-peptide hybrids as dengue virus protease inhibitors with antiviral activity in cell culture. J Med Chem, Volume 56 (21), 2013;PAMPA;0.0000016218100973589298
MM472304;MM472304;O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1;;405.47;4.65;72712049;CHEMBL2441058;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2443894/target=_blank>CHEMBL2443894</a>;;-4.4;de Candia M, Fiorella F, Lopopolo G, Carotti A, Romano MR, Lograno MD, Martel S, Carrupt PA, Belviso BD, Caliandro R, Altomare C.: Synthesis and biological evaluation of direct thrombin inhibitors bearing 4-(piperidin-1-yl)pyridine at the P1 position with potent anticoagulant activity. J Med Chem, Volume 56 (21), 2013;PAMPA;0.000039810717055349695
MM474530;MM474530;O=c1[nH]cc(-c2ccc(F)cc2)cc1O;QERVZZFDZPKURK-UHFFFAOYSA-N;205.19;1.89;72204354;CHEMBL2443225;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620434/target=_blank>CHEMBL3620434</a>;;-5.36;Chapman TM, Gillen KJ, Wallace C, Lee MT, Bakrania P, Khurana P, Coombs PJ, Stennett L, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.: Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF. Bioorg Med Chem Lett, Volume 25 (19), 2015;PAMPA;0.000004365158322401657
MM472888;MM472888;CC1CCC(NC(=O)c2cnc(N3CCC(CO)CC3)cn2)CC1;DHLVUBGOMDKOGF-CTYIDZIISA-N;332.45;1.99;16216350;CHEMBL246252;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902343/target=_blank>CHEMBL902343</a>;;-4.59;Owen DR, Dodd PG, Gayton S, Greener BS, Harbottle GW, Mantell SJ, Maw GN, Osborne SA, Rees H, Ringer TJ, Rodriguez-Lens M, Smith GF.: Structure-activity relationships of novel non-competitive mGluR1 antagonists: a potential treatment for chronic pain. Bioorg Med Chem Lett, Volume 17 (2), 2007;PAMPA;0.000025703957827688645
MM472896;MM472896;O=C(NCCN1CCCCC1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3OC(CO)C(O)C3O)c2n1;ZNUJAZSDJXSBIG-YVIFWTNJSA-N;601.71;1.9;9808834;CHEMBL256467;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932006/target=_blank>CHEMBL932006</a>;;-6.7;Mantell SJ, Stephenson PT, Monaghan SM, Maw GN, Trevethick MA, Yeadon M, Keir RF, Walker DK, Jones RM, Selby MD, Batchelor DV, Rozze S, Chavaroche H, Hobson TJ, Dodd PG, Lemaitre A, Wright KN, Stuart EF.: Inhaled adenosine A(2A) receptor agonists for the treatment of chronic obstructive pulmonary disease. Bioorg Med Chem Lett, Volume 18 (4), 2008;PAMPA;0.00000019952623149688787
Chembl257481;MM469689;CNCc1cc(C(=O)NC)ccc1Oc1ccc(Cl)cc1OC;FUFMKPBBSWMURG-UHFFFAOYSA-N;334.8;3.22;44455678;CHEMBL257481;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-4.85;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000014125375446227555
Chembl258060;MM469709;CNCc1cc(NS(C)(=O)=O)ccc1Oc1ccc(Cl)cc1C;NTOHKBIOUPYUFZ-UHFFFAOYSA-N;354.86;3.53;44455590;CHEMBL258060;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-5.66;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.0000021877616239495517
Chembl258062;MM469686;CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1Cl;RFJRYJRDVNGNCX-UHFFFAOYSA-N;353.25;4.21;44455652;CHEMBL258062;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-4.85;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000014125375446227555
Chembl258271;MM469695;CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1Cl;HEBFKAQNVHADTH-UHFFFAOYSA-N;325.2;3.6;44455654;CHEMBL258271;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-5;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.00001
MM473641;MM473641;COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1;RDOBOPJBMQURAT-UHFFFAOYSA-N;456.98;6.23;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4324521/target=_blank>CHEMBL4324521</a>;;-5.09;Tassini S, Langron E, Delang L, Mirabelli C, Lanko K, Crespan E, Kissova M, Tagliavini G, FontĂ˛ G, Bertoni S, Palese S, Giorgio C, Ravanetti F, Ragionieri L, Zamperini C, Mancini A, Dreassi E, Maga G, Vergani P, Neyts J, Radi M.: Multitarget CFTR Modulators Endowed with Multiple Beneficial Side Effects for Cystic Fibrosis Patients: Toward a Simplified Therapeutic Approach â€ . J Med Chem, Volume 62 (23), 2019;PAMPA;0.000008128305161640995
MM472898;MM472898;COc1cc(Nc2c(C#N)cnc3cc(NCCCN(C)C)c(OC)cc23)c(Cl)cc1Cl;YVRWBKAQVNQTGO-UHFFFAOYSA-N;474.39;5.54;10322656;CHEMBL261531;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL922057/target=_blank>CHEMBL922057</a>;;-5.14;Boschelli DH, Wu B, Ye F, Durutlic H, Golas JM, Lucas J, Boschelli F.: Facile preparation of new 4-phenylamino-3-quinolinecarbonitrile Src kinase inhibitors via 7-fluoro intermediates: identification of potent 7-amino analogs. Bioorg Med Chem, Volume 16 (1), 2008;PAMPA;0.000007244359600749906
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.01;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.00009772372209558111
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-5.2;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.00000630957344480193
MM472894;MM472894;CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc(C2CC2)cn1-c1ccc(C#N)cc1;DIIYNJJEHJXNPJ-GOSISDBHSA-N;576.62;5.35;44455565;CHEMBL270591;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932100/target=_blank>CHEMBL932100</a>;;-5.29;Du X, Chen X, Mihalic JT, Deignan J, Duquette J, Li AR, Lemon B, Ma J, Miao S, Ebsworth K, Sullivan TJ, Tonn G, Collins TL, Medina JC.: Design and optimization of imidazole derivatives as potent CXCR3 antagonists. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000005128613839913648
Chembl272493;MM469685;CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1C;PCZHCTVLCPQAAL-UHFFFAOYSA-N;332.83;3.86;44455620;CHEMBL272493;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-4.72;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000019054607179632484
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902035/target=_blank>CHEMBL902035</a>;;-5.93;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;PAMPA;0.0000011748975549395304
MM471793;MM471793;CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1;;423.97;5.18;10320122;CHEMBL289125;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.13;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000007413102413009177
MM471072;MM471072;CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N;RNWLAFWLSSMCLN-UHFFFAOYSA-N;265.32;1.72;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042919/target=_blank>CHEMBL1042919</a>;;-5.52;Nowak P, Cole DC, Aulabaugh A, Bard J, Chopra R, Cowling R, Fan KY, Hu B, Jacobsen S, Jani M, Jin G, Lo MC, Malamas MS, Manas ES, Narasimhan R, Reinhart P, Robichaud AJ, Stock JR, Subrath J, Svenson K, Turner J, Wagner E, Zhou P, Ellingboe JW.: Discovery and initial optimization of 5,5'-disubstituted aminohydantoins as potent beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.0000030199517204020193
MM474034;MM474034;Cc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12;XRTVFJCRUVMBFK-UHFFFAOYSA-N;549.05;3.31;59139161;CHEMBL3086076;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3090632/target=_blank>CHEMBL3090632</a>;;-5.7;Aoki T, Hyohdoh I, Furuichi N, Ozawa S, Watanabe F, Matsushita M, Sakaitani M, Ori K, Takanashi K, Harada N, Tomii Y, Tabo M, Yoshinari K, Aoki Y, Shimma N, Iikura H.: The sulfamide moiety affords higher inhibitory activity and oral bioavailability to a series of coumarin dual selective RAF/MEK inhibitors. Bioorg Med Chem Lett, Volume 23 (23), 2013;PAMPA;0.0000019952623149688787
MM474446;MM474446;CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C;GHKPMDDCMGRGGC-UHFFFAOYSA-N;500.52;6.95;73671602;CHEMBL3092629;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3096011/target=_blank>CHEMBL3096011</a>;;-4.11;Ruel R, L'Heureux A, Thibeault C, Lapointe P, Martel A, Qiao JX, Hua J, Price LA, Wu Q, Chang M, Zheng J, Huang CS, Wexler RR, Rehfuss R, Lam PY.: Potent P2Y1 urea antagonists bearing various cyclic amine scaffolds. Bioorg Med Chem Lett, Volume 23 (24), 2013;PAMPA;0.00007762471166286911
MM474447;MM474447;CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1;KNECEHLDOUTFJU-UHFFFAOYSA-N;542.6;7.64;68533570;CHEMBL3092631;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3096011/target=_blank>CHEMBL3096011</a>;;-4.54;Ruel R, L'Heureux A, Thibeault C, Lapointe P, Martel A, Qiao JX, Hua J, Price LA, Wu Q, Chang M, Zheng J, Huang CS, Wexler RR, Rehfuss R, Lam PY.: Potent P2Y1 urea antagonists bearing various cyclic amine scaffolds. Bioorg Med Chem Lett, Volume 23 (24), 2013;PAMPA;0.000028840315031266056
MM474049;MM474049;CC1CCN(C(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)NC2(C#N)CC2)CC1;YJZKURYVZRISEA-VAMGGRTRSA-N;443.57;2.29;49834971;CHEMBL3093826;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3096510/target=_blank>CHEMBL3096510</a>;;-5.34;Hilpert H, Mauser H, Humm R, Anselm L, Kuehne H, Hartmann G, Gruener S, Banner DW, Benz J, Gsell B, Kuglstatter A, Stihle M, Thoma R, Sanchez RA, Iding H, Wirz B, Haap W.: Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds. J Med Chem, Volume 56 (23), 2013;PAMPA;0.000004570881896148752
MM474051;MM474051;N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)N2CCC(O)CC2)CC1;URUISEODUFQHLN-GUDVDZBRSA-N;445.54;1.01;49834904;CHEMBL3093829;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3096510/target=_blank>CHEMBL3096510</a>;;-6.7;Hilpert H, Mauser H, Humm R, Anselm L, Kuehne H, Hartmann G, Gruener S, Banner DW, Benz J, Gsell B, Kuglstatter A, Stihle M, Thoma R, Sanchez RA, Iding H, Wirz B, Haap W.: Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds. J Med Chem, Volume 56 (23), 2013;PAMPA;0.00000019952623149688787
MM474050;MM474050;N#CC1(NC(=O)C2CC(S(=O)(=O)c3ccccc3)CC2C(=O)N2CCS(=O)(=O)CC2)CC1;SCMQTMLIWAARLW-KZNAEPCWSA-N;479.58;0.28;49834972;CHEMBL3093926;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3096510/target=_blank>CHEMBL3096510</a>;;-6.7;Hilpert H, Mauser H, Humm R, Anselm L, Kuehne H, Hartmann G, Gruener S, Banner DW, Benz J, Gsell B, Kuglstatter A, Stihle M, Thoma R, Sanchez RA, Iding H, Wirz B, Haap W.: Identification of potent and selective cathepsin S inhibitors containing different central cyclic scaffolds. J Med Chem, Volume 56 (23), 2013;PAMPA;0.00000019952623149688787
MM474059;MM474059;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1cccc2ccccc12;;487.56;4.94;50919376;CHEMBL3099769;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101938/target=_blank>CHEMBL3101938</a>;;-5.96;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.000001096478196143185
MM474059;MM474059;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1cccc2ccccc12;;487.56;4.94;50919376;CHEMBL3099769;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101942/target=_blank>CHEMBL3101942</a>;;-4.92;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.000012022644346174132
MM474059;MM474059;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1cccc2ccccc12;;487.56;4.94;50919376;CHEMBL3099769;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101943/target=_blank>CHEMBL3101943</a>;;-3.84;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0001445439770745928
MM474059;MM474059;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1cccc2ccccc12;;487.56;4.94;50919376;CHEMBL3099769;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101944/target=_blank>CHEMBL3101944</a>;;-3.02;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0009549925860214359
MM474060;MM474060;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;49837912;CHEMBL3099773;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101938/target=_blank>CHEMBL3101938</a>;;-5.92;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0000012022644346174132
MM474060;MM474060;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;49837912;CHEMBL3099773;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101942/target=_blank>CHEMBL3101942</a>;;-5.22;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.000006025595860743581
MM474060;MM474060;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;49837912;CHEMBL3099773;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101943/target=_blank>CHEMBL3101943</a>;;-4.77;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.00001698243652461746
MM474060;MM474060;COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;49837912;CHEMBL3099773;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101944/target=_blank>CHEMBL3101944</a>;;-3.44;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0003630780547701014
MM473817;MM473817;CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O;VVXZPLQFCWCGBS-MDWZMJQESA-N;273.36;2.89;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3106895/target=_blank>CHEMBL3106895</a>;;-5.21;Sogame S, Suenaga Y, Atobe M, Kawanishi M, Tanaka E, Miyoshi S.: Discovery of a benzimidazole series of ADAMTS-5 (aggrecanase-2) inhibitors by scaffold hopping. Eur J Med Chem, Volume 71, 2014;PAMPA;0.000006165950018614822
MM474448;MM474448;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1;MKOCYGRBOOMZRC-POURPWNDSA-N;666.2;6.36;57942834;CHEMBL3114831;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.6;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000025118864315095823
MM474461;MM474461;CCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCC(C(=O)O)C2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1;ZROIOCGFCIZWFP-WXKJZWBCSA-N;707.78;5.54;57942854;CHEMBL3114837;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-7.1;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000007943282347242822
MM474460;MM474460;CCS(=O)(=O)c1ccccc1C1C(C(=O)O)CCN1C(=O)C(Nc1ccc2c(N)nccc2c1)c1ccc(F)c(OC)c1;IZSJEKWHRIABKB-LBNPDIFZSA-N;606.68;4.59;57942745;CHEMBL3114838;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-7.25;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.000000056234132519034905
MM474457;MM474457;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C;BHTMZVVHJAAYBC-UHFFFAOYSA-N;588.73;5.41;58789089;CHEMBL3114840;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.59;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000025703957827688647
MM474456;MM474456;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C;QHJUWQXHNUKLAP-UHFFFAOYSA-N;590.75;5.65;58789135;CHEMBL3114841;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.92;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000012022644346174132
MM474455;MM474455;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C;ZTNZCYHAMGCHNM-UHFFFAOYSA-N;576.72;5.27;58789193;CHEMBL3114842;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-6.05;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000008912509381337459
MM474454;MM474454;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N(C)Cc2ccccc2)ccc1OC(C)C;LQQXFGZYYQHUNT-UHFFFAOYSA-N;498.63;5.81;15948289;CHEMBL3114844;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-4.64;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00002290867652767775
MM474453;MM474453;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2ccccc2)ccc1OC(C)C;ICHSQGVMXMADMI-UHFFFAOYSA-N;524.67;6.52;11562716;CHEMBL3114845;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.09;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.000008128305161640995
MM474452;MM474452;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C;GSIPROWHYYPSSO-KAODMTDESA-N;703.86;6.88;57942727;CHEMBL3114846;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-6.15;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000007079457843841374
MM474451;MM474451;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccccc2)c1;AANRJYFZAKVMPG-XRKRLSELSA-N;601.73;5.69;57942687;CHEMBL3114847;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.24;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.000005754399373371567
MM474450;MM474450;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1;LVKNSMJYNKDZKL-XRKRLSELSA-N;667.74;6.3;57942835;CHEMBL3114848;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-6.15;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000007079457843841374
MM474449;MM474449;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1;JAXUEOKMIODUOS-DLFZDVPBSA-N;661.78;5.71;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-6.7;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000019952623149688787
MM474459;MM474459;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C;KOLZRJYVOYSZGO-UHFFFAOYSA-N;484.6;5.47;76310575;CHEMBL3114850;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-5.32;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.00000478630092322638
MM474458;MM474458;CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C;UKRTUGXKHNJCBG-UHFFFAOYSA-N;541.65;5.43;11984565;CHEMBL3114852;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3116757/target=_blank>CHEMBL3116757</a>;;-7;Zhang X, Jiang W, Jacutin-Porte S, Glunz PW, Zou Y, Cheng X, Nirschl AH, Wurtz NR, Luettgen JM, Rendina AR, Luo G, Harper TM, Wei A, Anumula R, Cheney DL, Knabb RM, Wong PC, Wexler RR, Priestley ES.: Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors. ACS Med Chem Lett, Volume 5 (2), 2014;PAMPA;0.0000001
MM474384;MM474384;CCC1(c2cccc(O)c2)CCCCN(C)C1;JLICHNCFTLFZJN-UHFFFAOYSA-N;233.36;3.16;41049;CHEMBL314437;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.84;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.00001445439770745928
MM474136;MM474136;CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc21;XMJJERMECHLDOH-UHFFFAOYSA-N;421.57;1.72;58513615;CHEMBL3234675;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-6.22;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.0000006025595860743581
MM474076;MM474076;COCCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1;YREXUDMRKQYWKW-UHFFFAOYSA-N;536.61;4.32;77107273;CHEMBL3235164;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3243427/target=_blank>CHEMBL3243427</a>;;-5.58;Park K, Lee BM, Hyun KH, Lee DH, Choi HH, Kim H, Chong W, Kim KB, Nam SY.: Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H-pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus. Bioorg Med Chem, Volume 22 (7), 2014;PAMPA;0.0000026302679918953817
Chembl3259928;MM467837;COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1;SCEGQLOWLADTKA-NRFANRHFSA-N;438.52;4.79;;Chembl3259928;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3266590/target=_blank>CHEMBL3266590</a>;;-5.13;Pinard E, Alberati D, Alvarez-Sanchez R, Brom V, Burner S, Fischer H, Hauser N, Kolczewski S, Lengyel J, Mory R, Saladin C, Schulz-Gasch T, Stalder H.: 3-Amido-3-aryl-piperidines: A Novel Class of Potent, Selective, and Orally Active GlyT1 Inhibitors. ACS Med Chem Lett, Volume 5 (4), 2014;PAMPA;0.000007413102413009177
MM474462;MM474462;Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2[nH]cnc2n1;IGXJXMLDIIGDNE-UHFFFAOYSA-N;589.7;6.09;53356518;CHEMBL3263640;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3270546/target=_blank>CHEMBL3270546</a>;;-4.39;Shi Q, Tebben A, Dyckman AJ, Li H, Liu C, Lin J, Spergel S, Burke JR, McIntyre KW, Olini GC, Strnad J, Surti N, Muckelbauer JK, Chang C, An Y, Cheng L, Ruan Q, Leftheris K, Carter PH, Tino J, De Lucca GV.: Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases. Bioorg Med Chem Lett, Volume 24 (9), 2014;PAMPA;0.0000407380277804113
MM474463;MM474463;NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccccc5)nc4)n3n2)CC1;KUNDZIQYLIUGDW-SAABIXHNSA-N;400.49;3.61;53357315;CHEMBL3264055;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.7;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.00000019952623149688787
MM474464;MM474464;NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;BBQRBXPCOFYEMM-SHTZXODSSA-N;419.47;3.15;66550504;CHEMBL3264059;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.4;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000003981071705534969
MM474465;MM474465;CN1CCC(Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;NUSGNSWNFVVVGS-UHFFFAOYSA-N;419.47;2.97;66550907;CHEMBL3264065;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-7;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000001
MM474466;MM474466;CN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncccc5F)nc4)n3n2)CC1;GJJVSRXRDRWYEN-UHFFFAOYSA-N;418.48;3.58;66551901;CHEMBL3264066;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.19;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.000006456542290346549
MM474467;MM474467;Cc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1;GIHCWBCPXWYSOY-UHFFFAOYSA-N;321.32;2.77;90677026;CHEMBL3264067;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-4.86;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.000013803842646028839
MM474468;MM474468;Fc1cccnc1Nc1ncc(-c2cnc3ccc(N4CCNCC4)nn23)cn1;ZMGPVFCVEANUCP-UHFFFAOYSA-N;391.41;1.87;66551112;CHEMBL3264068;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.4;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000003981071705534969
MM474469;MM474469;CN1CCN(c2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;RWLQLQUIWSECFE-UHFFFAOYSA-N;405.44;2.22;66551113;CHEMBL3264069;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.21;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.000006165950018614822
MM474470;MM474470;CN1CCC(Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)C1;SHANUAHHWNWIQJ-AWEZNQCLSA-N;405.44;2.58;90677028;CHEMBL3264071;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.7;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.00000019952623149688787
MM474471;MM474471;Fc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCOCC4)nn23)cn1;AWBZWMFDDAZDBC-UHFFFAOYSA-N;435.47;2.21;66551704;CHEMBL3264072;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.57;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000026915348039269138
MM474472;MM474472;CN1CCN(CCNc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;FOKYQBPPTCMXFQ-UHFFFAOYSA-N;448.51;2.12;66551307;CHEMBL3264073;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.4;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000003981071705534969
MM474473;MM474473;Fc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCCC4)nn23)cn1;RGKNLFDRKCNISS-UHFFFAOYSA-N;419.47;2.97;66551513;CHEMBL3264074;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.22;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000006025595860743581
MM474474;MM474474;Fc1cccnc1Nc1ncc(-c2cnc3ccc(NC4CCC(N5CCOCC5)CC4)nn23)cn1;DUFJLIPMQNABSH-WGSAOQKQSA-N;489.56;3.52;66551705;CHEMBL3264075;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.77;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.000001698243652461746
MM474475;MM474475;Fc1cccnc1Nc1ncc(-c2cnc3ccc(NC4CCC(N5CCCC5)CC4)nn23)cn1;FWEXBPHIHWIZFZ-WGSAOQKQSA-N;473.56;4.28;66551707;CHEMBL3264076;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.52;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000003019951720402019
MM474476;MM474476;CN1CCC(Oc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;JQHYJLKEPNQOSJ-UHFFFAOYSA-N;420.45;2.94;66551309;CHEMBL3264077;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.57;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000026915348039269138
MM474477;MM474477;CN1CCC(Oc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)C1;QJHLVRVUCGSGKG-AWEZNQCLSA-N;406.43;2.55;90677029;CHEMBL3264078;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-5.55;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.000002818382931264455
MM474478;MM474478;CN1CCC(Cc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1;VQPBKJQXLCYOIZ-UHFFFAOYSA-N;418.48;3.35;66548925;CHEMBL3264079;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-6.4;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000003981071705534969
MM474479;MM474479;CN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncccc5F)cc4)n3n2)CC1;CMNZLOPMBPOKHY-UHFFFAOYSA-N;417.49;4.18;66551902;CHEMBL3264080;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3265830/target=_blank>CHEMBL3265830</a>;;-4.77;Chapman TM, Osborne SA, Wallace C, Birchall K, Bouloc N, Jones HM, Ansell KH, Taylor DL, Clough B, Green JL, Holder AA.: Optimization of an imidazopyridazine series of inhibitors of Plasmodium falciparum calcium-dependent protein kinase 1 (PfCDPK1). J Med Chem, Volume 57 (8), 2014;PAMPA;0.00001698243652461746
MM474120;MM474120;CNc1nc(Cc2ccccc2)nc2c1CCNCC2C;IHHALLDEDARSAL-LBPRGKRZSA-N;282.39;2.36;90644511;CHEMBL3286556;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3292422/target=_blank>CHEMBL3292422</a>;;-4.96;Storer RI, Brennan PE, Brown AD, Bungay PJ, Conlon KM, Corbett MS, DePianta RP, Fish PV, Heifetz A, Ho DK, Jessiman AS, McMurray G, de Oliveira CA, Roberts LR, Root JA, Shanmugasundaram V, Shapiro MJ, Skerten M, Westbrook D, Wheeler S, Whitlock GA, Wright J.: Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HTâ‚‚C) receptor agonists with exquisite functional selectivity over 5-HTâ‚‚A and 5-HTâ‚‚B receptors. J Med Chem, Volume 57 (12), 2014;PAMPA;0.000010964781961431852
MM474121;MM474121;CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2;XYHWHDGNYCZFTQ-UHFFFAOYSA-N;304.34;2.35;25070577;CHEMBL3286557;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3292422/target=_blank>CHEMBL3292422</a>;;-4.96;Storer RI, Brennan PE, Brown AD, Bungay PJ, Conlon KM, Corbett MS, DePianta RP, Fish PV, Heifetz A, Ho DK, Jessiman AS, McMurray G, de Oliveira CA, Roberts LR, Root JA, Shanmugasundaram V, Shapiro MJ, Skerten M, Westbrook D, Wheeler S, Whitlock GA, Wright J.: Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HTâ‚‚C) receptor agonists with exquisite functional selectivity over 5-HTâ‚‚A and 5-HTâ‚‚B receptors. J Med Chem, Volume 57 (12), 2014;PAMPA;0.000010964781961431852
MM474119;MM474119;CNc1nc(Cc2ccccc2)nc2c1CCNCC2;VIARDDXFSMLNLG-UHFFFAOYSA-N;268.36;1.8;25070909;CHEMBL3286561;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3292422/target=_blank>CHEMBL3292422</a>;;-5;Storer RI, Brennan PE, Brown AD, Bungay PJ, Conlon KM, Corbett MS, DePianta RP, Fish PV, Heifetz A, Ho DK, Jessiman AS, McMurray G, de Oliveira CA, Roberts LR, Root JA, Shanmugasundaram V, Shapiro MJ, Skerten M, Westbrook D, Wheeler S, Whitlock GA, Wright J.: Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HTâ‚‚C) receptor agonists with exquisite functional selectivity over 5-HTâ‚‚A and 5-HTâ‚‚B receptors. J Med Chem, Volume 57 (12), 2014;PAMPA;0.00001
MM472656;MM472656;Cc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC(C)C)c1O;ULWCVJYRXWBACL-UHFFFAOYSA-N;400.47;4.87;56929215;CHEMBL3287671;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.17;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000006760829753919819
MM472657;MM472657;Cc1c(OCCCCOc2cccc(C(=O)O)c2)ccc(C(=O)CC(C)C)c1C;NVFAFQYWWWEFLB-UHFFFAOYSA-N;398.5;5.47;90680952;CHEMBL3287673;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.47;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0000033884415613920275
MM472658;MM472658;Cc1c(OCCCCOc2cccc(C(=O)O)c2)ccc(C(=O)CC(C)C)c1O;BTAUFYWICSLREV-UHFFFAOYSA-N;400.47;4.87;90643860;CHEMBL3287675;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.19;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000006456542290346549
MM472659;MM472659;Cc1c(OCCCCOc2cccc(C(=O)O)c2)ccc(C(=O)CC2CCCC2)c1O;UUGVIOPJBPICMU-UHFFFAOYSA-N;426.51;5.4;90643861;CHEMBL3287676;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-4.99;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000010232929922807536
MM472660;MM472660;Cc1c(OCCCCOc2ccccc2C(=O)O)ccc(C(=O)CC(C)C)c1C;OPZYRVOATYJQKL-UHFFFAOYSA-N;398.5;5.47;90643890;CHEMBL3287677;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-4.69;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000020417379446695274
MM472661;MM472661;Cc1c(OCCCCOc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC2CCCC2)c1O;ZNRWBONOBRNVRG-UHFFFAOYSA-N;460.95;6.05;90643864;CHEMBL3287684;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.33;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000004677351412871981
MM472662;MM472662;Cc1c(OCCCCOc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)C)c1O;VOAWHZVCPXGDSD-UHFFFAOYSA-N;418.46;5;90643865;CHEMBL3287687;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.43;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0000037153522909717276
MM472663;MM472663;Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C;IXQOSACEYQVKSU-UHFFFAOYSA-N;414.5;5.17;90643867;CHEMBL3287689;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-7.94;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000000011481536214968817
MM472664;MM472664;Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC2CCCC2)c(O)c1C;XCACYPAKNKDVCI-UHFFFAOYSA-N;440.54;5.71;90643868;CHEMBL3287690;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.73;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000018620871366628656
MM472665;MM472665;Cc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C;OEWHGJIKBWWFSY-UHFFFAOYSA-N;414.5;5.17;90643869;CHEMBL3287691;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-4.92;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000012022644346174132
MM472666;MM472666;Cc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC2CCCC2)c(O)c1C;CAJHCTPZQASQJH-UHFFFAOYSA-N;440.54;5.71;90643870;CHEMBL3287692;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.54;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000028840315031266057
MM472667;MM472667;Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)C)c1O;XGADSIWWVNFIKN-UHFFFAOYSA-N;418.46;5;90643871;CHEMBL3287693;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-7.18;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000006606934480075964
MM472668;MM472668;Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC2CCCC2)c1O;AHUPDZVGRGKGHK-UHFFFAOYSA-N;444.5;5.54;90643872;CHEMBL3287694;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-5.93;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0000011748975549395304
MM472669;MM472669;COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C;XJICBRVIAXTUNH-UHFFFAOYSA-N;430.5;4.87;90643858;CHEMBL3287695;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.36;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000043651583224016567
MM472670;MM472670;Cc1c(OCCCCOCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC2CCCC2)c1O;WIKSLWGWAGNVMC-UHFFFAOYSA-N;456.54;5.37;90643873;CHEMBL3287696;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.54;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000028840315031266057
MM472671;MM472671;Cc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)C)c1O;DOUCTXYLBQZORZ-UHFFFAOYSA-N;434.92;5.52;90643874;CHEMBL3287697;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-7.94;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000000011481536214968817
MM472672;MM472672;Cc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC2CCCC2)c1O;XIWVJTYJVVEJHE-UHFFFAOYSA-N;460.95;6.05;90643875;CHEMBL3287698;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-8.54;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0000000028840315031266117
MM472673;MM472673;Cc1cc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)ccc1C(=O)O;SZENSIMCFJFUGR-UHFFFAOYSA-N;414.5;5.17;90643876;CHEMBL3287699;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-8.24;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.000000005754399373371567
MM472674;MM472674;Cc1cc(OCCCCOc2ccc(C(=O)CC3CCCC3)c(O)c2C)ccc1C(=O)O;MFELYFVXYIXMNP-UHFFFAOYSA-N;440.54;5.71;90643877;CHEMBL3287700;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.82;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.00000015135612484362072
MM472675;MM472675;COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C;TYYKQQMKUKSDJB-UHFFFAOYSA-N;430.5;4.87;90643878;CHEMBL3287701;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3293520/target=_blank>CHEMBL3293520</a>;;-6.12;Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND.: Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence. J Med Chem, Volume 57 (10), 2014;PAMPA;0.0000007585775750291836
Chembl3288755;MM468041;CCN1C(=O)CN(c2ccc(Cc3cc(C4OC(CO)C(O)C(O)C4O)ccc3Cl)cc2)C1=O;OKQVIDODFGYTAX-UHFFFAOYSA-N;490.94;1.23;53468206;CHEMBL3288755;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3292478/target=_blank>CHEMBL3292478</a>;;-6.2;Guo C, Hu M, DeOrazio RJ, Usyatinsky A, Fitzpatrick K, Zhang Z, Maeng JH, Kitchen DB, Tom S, Luche M, Khmelnitsky Y, Mhyre AJ, Guzzo PR, Liu S.: The design and synthesis of novel SGLT2 inhibitors: C-glycosides with benzyltriazolopyridinone and phenylhydantoin as the aglycone moieties. Bioorg Med Chem, Volume 22 (13), 2014;PAMPA;0.000000630957344480193
MM474488;MM474488;COc1cccc2[nH]c(=O)nc(NCC(C)(C)c3ccccc3)c12;WAYXJKGOWYBZSE-UHFFFAOYSA-N;323.4;3.73;16102139;CHEMBL3298228;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3364873/target=_blank>CHEMBL3364873</a>;;-4.09;Johnson JA, Xu N, Jeon Y, Finlay HJ, Kover A, Conder ML, Sun H, Li D, Levesque P, Hsueh MM, Harper TW, Wexler RR, Lloyd J.: Design, synthesis and evaluation of phenethylaminoheterocycles as K(v)1.5 inhibitors. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00008128305161640995
MM474486;MM474486;COc1cccc2oc(=O)nc(NCC(C)(C)c3ccccc3)c12;XYJOKKCUWQUUGY-UHFFFAOYSA-N;324.38;3.59;16051053;CHEMBL3298229;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3364873/target=_blank>CHEMBL3364873</a>;;-4.16;Johnson JA, Xu N, Jeon Y, Finlay HJ, Kover A, Conder ML, Sun H, Li D, Levesque P, Hsueh MM, Harper TW, Wexler RR, Lloyd J.: Design, synthesis and evaluation of phenethylaminoheterocycles as K(v)1.5 inhibitors. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00006918309709189363
MM474485;MM474485;CCNC(=O)OC1CCC(CNc2n[nH]c3cccc(OC)c23)(c2ccccc2)CC1;WZZPYWCRKLLOTM-XZMJRDFISA-N;422.53;4.61;90645436;CHEMBL3298232;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3364873/target=_blank>CHEMBL3364873</a>;;-4.17;Johnson JA, Xu N, Jeon Y, Finlay HJ, Kover A, Conder ML, Sun H, Li D, Levesque P, Hsueh MM, Harper TW, Wexler RR, Lloyd J.: Design, synthesis and evaluation of phenethylaminoheterocycles as K(v)1.5 inhibitors. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00006760829753919819
MM474122;MM474122;CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21;PNMQDIXULZYDDT-UHFFFAOYSA-N;345.47;3.05;90645194;CHEMBL3298400;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3300847/target=_blank>CHEMBL3300847</a>;;-4.32;Casuscelli F, Ardini E, Avanzi N, Casale E, Cervi G, D'Anello M, Donati D, Faiardi D, Ferguson RD, Fogliatto G, Galvani A, Marsiglio A, Mirizzi DG, Montemartini M, Orrenius C, Papeo G, Piutti C, Salom B, Felder ER.: Discovery and optimization of pyrrolo[1,2-a]pyrazinones leads to novel and selective inhibitors of PIM kinases. Bioorg Med Chem, Volume 21 (23), 2013;PAMPA;0.000047863009232263804
MM472695;MM472695;Cc1sc(-c2ncc(C#N)cc2O)nc1CC(=O)NCCc1ccccn1;WDYFUIZAAIQAPA-UHFFFAOYSA-N;379.45;2.39;136074313;CHEMBL3309273;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.8;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.000001584893192461114
MM472704;MM472704;N#Cc1cnc(-c2nc(CC(=O)NCc3ccccc3)cs2)c(O)c1;FDUAZMVEJVFVCS-UHFFFAOYSA-N;350.4;2.64;136074318;CHEMBL3310392;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.6;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000025118864315095823
MM472703;MM472703;N#Cc1cnc(-c2nc(CC(=O)NCC(=O)O)cs2)c(O)c1;DLXXPMPEDWANKC-UHFFFAOYSA-N;318.31;0.53;135871172;CHEMBL3310393;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM472702;MM472702;CC(C)(NC(=O)Cc1csc(-c2ncc(C#N)cc2O)n1)C(=O)O;BUUJRGRVHGEKRK-UHFFFAOYSA-N;346.37;1.3;136074317;CHEMBL3310394;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.7;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000019952623149688787
MM472701;MM472701;N#Cc1cnc(-c2nc(CC(=O)N[C@H](C(=O)O)c3ccccc3)cs2)c(O)c1;KPGRSPXHOOAVBE-INIZCTEOSA-N;394.41;2.27;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM472700;MM472700;N#Cc1cnc(-c2nc(CC(=O)NC(C(=O)O)c3ccccc3)cs2)c(O)c1;KPGRSPXHOOAVBE-MRXNPFEDSA-N;394.41;2.27;136986966;CHEMBL3310396;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM472699;MM472699;N#Cc1cnc(-c2nc(CC(=O)NC(CO)c3ccccc3)cs2)c(O)c1;OPVZOSZOXQWVSN-HNNXBMFYSA-N;380.43;2.17;135871182;CHEMBL3310397;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.1;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.000007943282347242822
MM472698;MM472698;N#Cc1cnc(-c2nc(CC(=O)N[C@H](CO)c3ccccc3)cs2)c(O)c1;OPVZOSZOXQWVSN-OAHLLOKOSA-N;380.43;2.17;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00001
MM472697;MM472697;N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccc3)cs2)c(O)c1;JFDMCXCLTIPJIW-UHFFFAOYSA-N;364.43;2.68;136074315;CHEMBL3310399;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.4;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.000003981071705534969
MM472696;MM472696;N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccn3)cs2)c(O)c1;NPGMDIQJGIQEFW-UHFFFAOYSA-N;365.42;2.08;136074314;CHEMBL3310400;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.8;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.000001584893192461114
MM472694;MM472694;N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccn3)c(-c3ccccc3)s2)c(O)c1;AZNDVNFEFCMGHP-UHFFFAOYSA-N;441.52;3.75;135871222;CHEMBL3310401;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-4.3;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00005011872336272725
MM472693;MM472693;Cc1c(C#N)cnc(-c2nc(CC(=O)NCCc3ccccn3)cs2)c1O;MNKLNTMHRWFUOY-UHFFFAOYSA-N;379.45;2.39;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM472692;MM472692;Cc1sc(-c2ncc(C#N)c(C)c2O)nc1CC(=O)NCCc1ccccn1;CXHVPJXEVMGIEH-UHFFFAOYSA-N;393.47;2.7;135871221;CHEMBL3310403;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-3;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.001
MM472691;MM472691;Cc1c(C#N)cnc(-c2nc(CC(=O)NCCc3ccccn3)c(-c3ccccc3)s2)c1O;ICUKKSACAFOILF-UHFFFAOYSA-N;455.54;4.05;136074312;CHEMBL3310404;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-3;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.001
MM472690;MM472690;CCNC(=O)Cc1nc(-c2ncc(C#N)c(C)c2O)sc1C;FLQPXJWSHIMMJF-UHFFFAOYSA-N;316.39;2.08;135871238;CHEMBL3310405;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-4.5;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.000031622776601683795
MM472689;MM472689;N#Cc1cnc(-c2nc(CC(=O)N3CCCC3)cs2)c(O)c1;BYDZAAIFYAJBBM-UHFFFAOYSA-N;314.37;1.95;135871283;CHEMBL3310406;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-5.7;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000019952623149688787
MM472688;MM472688;CCN(CC)CCNC(=O)Cc1csc(-c2ncc(C#N)c(C)c2O)n1;JCZWZYBECXGVDR-UHFFFAOYSA-N;373.48;2.09;135871220;CHEMBL3310407;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM472687;MM472687;CCN(CC)CCNC(=O)Cc1nc(-c2ncc(C#N)c(C)c2O)sc1C;WKXQBXVKTSSLJU-UHFFFAOYSA-N;387.51;2.4;135871235;CHEMBL3310408;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3362039/target=_blank>CHEMBL3362039</a>;;-10;Hong YR, Kim HT, Ro S, Cho JM, Lee SH, Kim IS, Jung YH.: Discovery of novel 2-[2-(3-hydroxy-pyridin-2-yl)-thiazol-4-yl]-acetamide derivatives as HIF prolyl 4-hydroxylase inhibitors SAR, synthesis and modeling evaluation. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.0000000001
MM473218;MM473218;Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21;SWHQBIRUZBZCMN-UHFFFAOYSA-N;379.42;4.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368997/target=_blank>CHEMBL3368997</a>;;-5.53;Das S, Shelke DE, Harde RL, Avhad VB, Khairatkar-Joshi N, Gullapalli S, Gupta PK, Gandhi MN, Bhateja DK, Bajpai M, Joshi AA, Marathe MY, Gudi GS, Jadhav SB, Mahat MY, Thomas A.: Design, synthesis and pharmacological evaluation of novel polycyclic heteroarene ethers as PDE10A inhibitors: part II. Bioorg Med Chem Lett, Volume 24 (15), 2014;PAMPA;0.000002951209226666384
MM472715;MM472715;CCC(C)C(NC(=O)C(c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C#N)n1;RSGATHUEAGHBQV-NXAXYOPQSA-N;477.4;3.11;118711048;CHEMBL3325450;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-3.8;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.00015848931924611142
MM472714;MM472714;CCC(C(=O)NC(C(=O)NCC(=O)NCC#N)C(C)(C)C)c1cc(Cl)cc(Cl)c1;KMOFPYAFCUDHAI-DOTOQJQBSA-N;441.36;2.77;118711047;CHEMBL3325591;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.3;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000005011872336272725
MM472716;MM472716;CCC(C)C(NC(=O)C(O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1;QNXJRXZVVAKZOO-NBHSMZAVSA-N;450.33;2.54;118711049;CHEMBL3325592;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.3;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000005011872336272725
MM472717;MM472717;COCC(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1;SEOPFNFBRKAXBL-HNNXBMFYSA-N;422.27;1.65;118711050;CHEMBL3325593;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-4.9;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000012589254117941661
MM472718;MM472718;CC(O)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1;HJVHLHRZTIEKNT-QGHHPUGFSA-N;422.27;1.38;118711051;CHEMBL3325594;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.4;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000003981071705534969
MM472680;MM472680;CS(=O)(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cccc(Cl)c1;;505.98;0.41;118711628;CHEMBL3326420;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-5.6;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.0000025118864315095823
MM472680;MM472680;CS(=O)(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cccc(Cl)c1;;505.98;0.41;118711628;CHEMBL3326420;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.6;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.0000025118864315095823
MM472706;MM472706;N#CCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)Cc1cccc(Cl)c1;VEJLVHSRJODKDC-SFHVURJKSA-N;412.88;1.37;118711630;CHEMBL3326422;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.4;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000003981071705534969
MM472707;MM472707;N#CCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)Cc1cc(Cl)cc(Cl)c1;VGODPXCPYVWVSI-SFHVURJKSA-N;447.32;2.02;118711632;CHEMBL3326424;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.5;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000003162277660168379
MM472708;MM472708;CC(C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cc(Cl)cc(Cl)c1;IJJBEOIATZKDDH-PKDNWHCCSA-N;461.35;2.58;118711633;CHEMBL3326425;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.3;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000005011872336272725
MM472709;MM472709;N#CCNC(=O)CNC(=O)C(Cc1ccccn1)NC(=O)Cc1cc(Cl)cc(Cl)c1;BZTAVLPRISYGFX-UHFFFAOYSA-N;448.31;1.41;118711634;CHEMBL3326426;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.5;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000003162277660168379
MM472710;MM472710;N#CCNC(=O)CNC(=O)C(CN)NC(=O)Cc1cc(Cl)cc(Cl)c1;IDXJDHIREGWTEK-LBPRGKRZSA-N;386.24;-0.26;118711635;CHEMBL3326427;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.1;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000007943282347242822
MM472711;MM472711;CC(O)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N;YPFUNVVIUAWVOX-PSLIRLAXSA-N;401.25;0.16;118711636;CHEMBL3326428;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.3;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000005011872336272725
MM472712;MM472712;CC(C)(C)C(NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC#N;QRGGIHKDVXJVNS-MRXNPFEDSA-N;413.31;1.82;118711945;CHEMBL3326858;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5.4;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.000003981071705534969
MM472713;MM472713;CCC(C(=O)NC(C(=O)NCC(=O)NCC#N)C(C)O)c1cc(Cl)cc(Cl)c1;UZVFCWAZNMHIFH-OOVXXXAESA-N;429.3;1.11;118711947;CHEMBL3326860;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3368150/target=_blank>CHEMBL3368150</a>;;-5;Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.: Discovery and structure-based optimization of adenain inhibitors. ACS Med Chem Lett, Volume 5 (8), 2014;PAMPA;0.00001
MM474131;MM474131;CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1;QSCQYNXQLOPYJJ-UHFFFAOYSA-N;445.44;4.57;71222598;CHEMBL3338144;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377767/target=_blank>CHEMBL3377767</a>;;-6.74;Alonso JA, AndrĂ©s M, Bravo M, Buil MA, Calbet M, Castro J, Eastwood PR, Eichhorn P, Esteve C, GĂłmez E, GonzĂˇlez J, Mir M, Petit S, Roberts RS, Vidal B, Vidal L, Vilaseca P, Zanuy M.: Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of bicyclic heteroaromatic acetic acids as potent CRTh2 antagonists I. Bioorg Med Chem Lett, Volume 24 (21), 2014;PAMPA;0.00000018197008586099824
MM474132;MM474132;CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccccc12)C(=O)C1CC1;XURSVQTVTFZLQW-UHFFFAOYSA-N;444.45;5.17;71223330;CHEMBL3338145;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377767/target=_blank>CHEMBL3377767</a>;;-6.22;Alonso JA, AndrĂ©s M, Bravo M, Buil MA, Calbet M, Castro J, Eastwood PR, Eichhorn P, Esteve C, GĂłmez E, GonzĂˇlez J, Mir M, Petit S, Roberts RS, Vidal B, Vidal L, Vilaseca P, Zanuy M.: Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of bicyclic heteroaromatic acetic acids as potent CRTh2 antagonists I. Bioorg Med Chem Lett, Volume 24 (21), 2014;PAMPA;0.0000006025595860743581
MM474133;MM474133;CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1;BUAAXOZBOZWLJY-UHFFFAOYSA-N;445.44;4.43;71222494;CHEMBL3338149;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377767/target=_blank>CHEMBL3377767</a>;;-5.96;Alonso JA, AndrĂ©s M, Bravo M, Buil MA, Calbet M, Castro J, Eastwood PR, Eichhorn P, Esteve C, GĂłmez E, GonzĂˇlez J, Mir M, Petit S, Roberts RS, Vidal B, Vidal L, Vilaseca P, Zanuy M.: Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of bicyclic heteroaromatic acetic acids as potent CRTh2 antagonists I. Bioorg Med Chem Lett, Volume 24 (21), 2014;PAMPA;0.000001096478196143185
MM474482;MM474482;CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4F)c(=O)c3)CC2)nc1;HIJKGVNKHCXAKW-UHFFFAOYSA-N;486.57;3.17;57550042;CHEMBL3338181;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3382467/target=_blank>CHEMBL3382467</a>;;-4.49;Wacker DA, Wang Y, Broekema M, Rossi K, O'Connor S, Hong Z, Wu G, Malmstrom SE, Hung CP, LaMarre L, Chimalakonda A, Zhang L, Xin L, Cai H, Chu C, Boehm S, Zalaznick J, Ponticiello R, Sereda L, Han SP, Zebo R, Zinker B, Luk CE, Wong R, Everlof G, Li YX, Wu CK, Lee M, Griffen S, Miller KJ, Krupinski J, Robl JA.: Discovery of 5-chloro-4-((1-(5-chloropyrimidin-2-yl)piperidin-4-yl)oxy)-1-(2-fluoro-4-(methylsulfonyl)phenyl)pyridin-2(1H)-one (BMS-903452), an antidiabetic clinical candidate targeting GPR119. J Med Chem, Volume 57 (18), 2014;PAMPA;0.00003235936569296281
MM472676;MM472676;c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1;GMLKJSOWCKBKLX-UHFFFAOYSA-N;331.38;1.98;91758287;CHEMBL3338839;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3387561/target=_blank>CHEMBL3387561</a>;;-7.1;Shaw D, Hollingworth G, Soldermann N, Sprague E, Schuler W, Vangrevelinghe E, Duggan N, Thomas M, Kosaka T, Waters N, van Eis MJ.: Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension. Bioorg Med Chem Lett, Volume 24 (20), 2014;PAMPA;0.00000007943282347242822
MM472677;MM472677;c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2c1;RDSJJFGKRCBYRH-UHFFFAOYSA-N;330.4;2.58;118715600;CHEMBL3338840;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3387561/target=_blank>CHEMBL3387561</a>;;-5.6;Shaw D, Hollingworth G, Soldermann N, Sprague E, Schuler W, Vangrevelinghe E, Duggan N, Thomas M, Kosaka T, Waters N, van Eis MJ.: Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension. Bioorg Med Chem Lett, Volume 24 (20), 2014;PAMPA;0.0000025118864315095823
MM474686;MM474686;CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C;GFVIEZBZIUKYOG-SVFBPWRDSA-N;472.61;2.25;77232228;CHEMBL3344081;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-6.92;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.00000012022644346174132
MM472686;MM472686;COc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1;MXZCYVQMFRKLKM-UHFFFAOYSA-N;462.33;3.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-5;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.00001
MM472685;MM472685;CN(C)CCOc1ccc(C(=O)NCC(=O)NCC#N)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1;LUHJTZQBKQQNIT-UHFFFAOYSA-N;519.43;3.46;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-5.5;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.000003162277660168379
MM472684;MM472684;CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1;HNFUPLJEUVTDOT-UHFFFAOYSA-N;540.45;4.69;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-4.2;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.00006309573444801929
MM472683;MM472683;COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1;SSLOWHLLWHTKDK-WEVVVXLNSA-N;541.45;3.57;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-4.1;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.00007943282347242822
MM472682;MM472682;CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O;CJPQKDCNIAERJN-SUQGKYDKSA-N;492.43;1.86;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-5.6;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.0000025118864315095823
MM472681;MM472681;CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1;SRZWDJLAFGSPHH-ALOLOFKDSA-N;490.41;1.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3376636/target=_blank>CHEMBL3376636</a>;;-5.5;Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E.: Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg Med Chem Lett, Volume 25 (3), 2015;PAMPA;0.000003162277660168379
MM472678;MM472678;CCOC(=O)[C@](C)(Cc1ccccc1)c1c(C)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12;KWIOPQKUZLWYEN-RUZDIDTESA-N;467.49;5.79;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3387658/target=_blank>CHEMBL3387658</a>;;-5.4;Azimioara M, Alper P, Cow C, Mutnick D, Nikulin V, Lelais G, Mecom J, McNeill M, Michellys PY, Wang Z, Reding E, Paliotti M, Li J, Bao D, Zoll J, Kim Y, Zimmerman M, Groessl T, Tuntland T, Joseph SB, McNamara P, Seidel HM, Epple R.: Novel tricyclic pyrazolopyrimidines as potent and selective GPR119 agonists. Bioorg Med Chem Lett, Volume 24 (23), 2014;PAMPA;0.000003981071705534969
MM472679;MM472679;CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21;QGPDNTVBBFWXKO-RUZDIDTESA-N;465.48;5.4;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3387658/target=_blank>CHEMBL3387658</a>;;-5.5;Azimioara M, Alper P, Cow C, Mutnick D, Nikulin V, Lelais G, Mecom J, McNeill M, Michellys PY, Wang Z, Reding E, Paliotti M, Li J, Bao D, Zoll J, Kim Y, Zimmerman M, Groessl T, Tuntland T, Joseph SB, McNamara P, Seidel HM, Epple R.: Novel tricyclic pyrazolopyrimidines as potent and selective GPR119 agonists. Bioorg Med Chem Lett, Volume 24 (23), 2014;PAMPA;0.000003162277660168379
MM474480;MM474480;CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(C(C)(C)C)cc(=O)[nH]2)c1O;RWAZVTQXGWHWFP-UHFFFAOYSA-N;399.9;3.35;136087081;CHEMBL3355235;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3388270/target=_blank>CHEMBL3388270</a>;;-4.43;Lu H, Yang T, Xu Z, Wren PB, Zhang Y, Cai X, Patel M, Dong K, Zhang Q, Zhang W, Guan X, Xiang J, Elliott JD, Lin X, Ren F.: 2-Aminopyrimidin-4(1H)-one as the novel bioisostere of urea: discovery of novel and potent CXCR2 antagonists. Bioorg Med Chem Lett, Volume 24 (23), 2014;PAMPA;0.00003715352290971728
MM474487;MM474487;COc1cccc2c1C(=NCC(C)(C)c1ccccc1)NC2=O;WVNWIKASGFTXTN-UHFFFAOYSA-N;308.38;3.16;135402003;CHEMBL3356074;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3364873/target=_blank>CHEMBL3364873</a>;;-4.1;Johnson JA, Xu N, Jeon Y, Finlay HJ, Kover A, Conder ML, Sun H, Li D, Levesque P, Hsueh MM, Harper TW, Wexler RR, Lloyd J.: Design, synthesis and evaluation of phenethylaminoheterocycles as K(v)1.5 inhibitors. Bioorg Med Chem Lett, Volume 24 (14), 2014;PAMPA;0.00007943282347242822
MM474135;MM474135;CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C)C3)ccc21;KAYXDULUFFZBHW-UHFFFAOYSA-N;392.57;2.27;118722157;CHEMBL3357382;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-5.11;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.00000776247116628691
MM474137;MM474137;CCN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCN(C)C)C1;GPTAFFHSWDOBMS-UHFFFAOYSA-N;406.6;2.66;46852211;CHEMBL3357389;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-5;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.00001
MM474138;MM474138;CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CC(F)(F)F)C3)ccc21;MSGJPCGXFLUMET-UHFFFAOYSA-N;460.57;3.21;118722161;CHEMBL3357390;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-4.74;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.000018197008586099827
MM474139;MM474139;CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(CCO)C3)ccc21;OAYGNQGEUIFBFA-UHFFFAOYSA-N;422.6;1.64;46852212;CHEMBL3357391;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-5.82;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.0000015135612484362072
MM474140;MM474140;CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(S(C)(=O)=O)C3)ccc21;JHHIKRYOCNHROC-UHFFFAOYSA-N;456.63;1.6;46852366;CHEMBL3357393;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3373671/target=_blank>CHEMBL3373671</a>;;-5.23;Iwata Y, Ando K, Taniguchi K, Koba N, Sugiura A, Sudo M.: Identification of a highly potent and selective CB2 agonist, RQ-00202730, for the treatment of irritable bowel syndrome. Bioorg Med Chem Lett, Volume 25 (2), 2015;PAMPA;0.000005888436553555884
MM474129;MM474129;Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1;WOULWISOHTZRJX-MRXNPFEDSA-N;467.98;5.16;74538732;CHEMBL3358176;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3390761/target=_blank>CHEMBL3390761</a>;;-4.91;Famiglini V, La Regina G, Coluccia A, Pelliccia S, Brancale A, Maga G, Crespan E, Badia R, Riveira-MuĂ±oz E, EstĂ© JA, Ferretti R, Cirilli R, Zamperini C, Botta M, Schols D, Limongelli V, Agostino B, Novellino E, Silvestri R.: Indolylarylsulfones carrying a heterocyclic tail as very potent and broad spectrum HIV-1 non-nucleoside reverse transcriptase inhibitors. J Med Chem, Volume 57 (23), 2014;PAMPA;0.00001230268770812381
MM473831;MM473831;O=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12;KYWALWWZQPDFMG-UHFFFAOYSA-N;428.53;3.63;86292101;CHEMBL3358687;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3382940/target=_blank>CHEMBL3382940</a>;;-7.57;Lim CJ, Oh SA, Lee BH, Oh KS, Yi KY.: Synthesis and SAR of thieno[3,2-b]pyridinyl urea derivatives as urotensin-II receptor antagonists. Bioorg Med Chem Lett, Volume 24 (24), 2014;PAMPA;0.00000002691534803926914
MM474483;MM474483;CC(Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C;PNFSAIKBTUBIOW-SECBINFHSA-N;260.34;2.28;118723914;CHEMBL3359907;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377604/target=_blank>CHEMBL3377604</a>;;-4.06;Duan JJ, Lu Z, Jiang B, Yang BV, Doweyko LM, Nirschl DS, Haque LE, Lin S, Brown G, Hynes J, Tokarski JS, Sack JS, Khan J, Lippy JS, Zhang RF, Pitt S, Shen G, Pitts WJ, Carter PH, Barrish JC, Nadler SG, Salter-Cid LM, McKinnon M, Fura A, Schieven GL, Wrobleski ST.: Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors. Bioorg Med Chem Lett, Volume 24 (24), 2014;PAMPA;0.00008709635899560814
MM474484;MM474484;CC1(F)CCCC1Nc1c(C(N)=O)cnn2cccc12;UPBRYBJZTWHUQK-RISCZKNCSA-N;276.32;2.13;68291752;CHEMBL3359927;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3377604/target=_blank>CHEMBL3377604</a>;;-4.12;Duan JJ, Lu Z, Jiang B, Yang BV, Doweyko LM, Nirschl DS, Haque LE, Lin S, Brown G, Hynes J, Tokarski JS, Sack JS, Khan J, Lippy JS, Zhang RF, Pitt S, Shen G, Pitts WJ, Carter PH, Barrish JC, Nadler SG, Salter-Cid LM, McKinnon M, Fura A, Schieven GL, Wrobleski ST.: Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors. Bioorg Med Chem Lett, Volume 24 (24), 2014;PAMPA;0.00007585775750291836
MM474365;MM474365;CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;UUXGWAWTZHFHHC-UHFFFAOYSA-N;439.97;5.76;118725880;CHEMBL3393071;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.34;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000004570881896148752
MM473219;MM473219;CSc1nc(Nc2ccccc2)c2cnn(CCc3ccccc3)c2n1;TWYBMYYYUNHDLF-UHFFFAOYSA-N;361.47;4.53;118725829;CHEMBL3393981;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.12;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000007585775750291836
MM473220;MM473220;CSc1nc(Nc2cccc(F)c2)c2cnn(CCc3ccccc3)c2n1;RSZTXRLXERZWOZ-UHFFFAOYSA-N;379.46;4.67;118725830;CHEMBL3393982;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.03;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000009332543007969906
MM473221;MM473221;CSc1nc(Nc2cccc(Br)c2)c2cnn(CCc3ccccc3)c2n1;QQPMWDIPJYJOBC-UHFFFAOYSA-N;440.37;5.3;118725831;CHEMBL3393983;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.49;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000003235936569296281
MM473222;MM473222;CSc1nc(Nc2cccc(O)c2)c2cnn(CCc3ccccc3)c2n1;UVACNPSFJYZFME-UHFFFAOYSA-N;377.47;4.24;118725832;CHEMBL3393984;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.28;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000005248074602497723
MM473223;MM473223;Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CCc2ccccc2)c1;QPZDOYCDYKNTMC-UHFFFAOYSA-N;495.05;4.89;118725833;CHEMBL3393985;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.46;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000003467368504525317
MM473224;MM473224;CCSc1nc(Nc2cccc(F)c2)c2cnn(CC(C)c3ccccc3)c2n1;NIAVOXWSIGNJIM-UHFFFAOYSA-N;407.52;5.62;118725866;CHEMBL3394075;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.76;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.0000017378008287493763
MM473225;MM473225;CCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1;NARPAPOKJAZNIR-UHFFFAOYSA-N;423.97;6.14;118725867;CHEMBL3394076;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.42;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000003801893963205613
MM473226;MM473226;CCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;DEQGVIVXEPZJRW-UHFFFAOYSA-N;468.42;6.25;118725868;CHEMBL3394077;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.69;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.0000020417379446695273
MM473227;MM473227;CCSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1;CCXWTKZSYDAQLZ-UHFFFAOYSA-N;405.53;5.19;118725869;CHEMBL3394078;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.31;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000004897788193684467
MM473228;MM473228;CC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1;XJFSIKHNSJQSFU-UHFFFAOYSA-N;474.63;4.8;118725870;CHEMBL3394079;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.44;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.0000036307805477010103
MM473229;MM473229;CC(Cn1ncc2c(Nc3cccc(F)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1;MNVBUUPWWVLFBQ-UHFFFAOYSA-N;492.62;4.94;118725871;CHEMBL3394080;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.19;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000006456542290346549
MM473230;MM473230;CC(Cn1ncc2c(Nc3cccc(Cl)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1;ZVBOQDFXWNGDLX-UHFFFAOYSA-N;509.08;5.45;118725872;CHEMBL3394081;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.26;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.0000054954087385762485
MM473231;MM473231;CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;VADPBYPWJLBNMX-UHFFFAOYSA-N;411.92;4.98;118725875;CHEMBL3394083;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.23;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000005888436553555884
MM473232;MM473232;CCCCSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;IHSVKLJWXGPPOW-UHFFFAOYSA-N;454;6.15;118725876;CHEMBL3394084;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3395763/target=_blank>CHEMBL3395763</a>;;-5.46;Tintori C, Fallacara AL, Radi M, Zamperini C, Dreassi E, Crespan E, Maga G, Schenone S, Musumeci F, Brullo C, Richters A, Gasparrini F, Angelucci A, Festuccia C, Delle Monache S, Rauh D, Botta M.: Combining X-ray crystallography and molecular modeling toward the optimization of pyrazolo[3,4-d]pyrimidines as potent c-Src inhibitors active in vivo against neuroblastoma. J Med Chem, Volume 58 (1), 2015;PAMPA;0.000003467368504525317
MM474259;MM474259;ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1;;573.95;5.74;101913643;CHEMBL3394092;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.28;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000005248074602497723
MM474489;MM474489;CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O;PHOFITCOMWKZPM-PAQPNXMXSA-N;712.93;2.55;118728122;CHEMBL3400918;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.95;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00001122018454301963
MM474490;MM474490;CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O;PHOFITCOMWKZPM-NIEMXSESSA-N;712.93;2.55;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.38;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00004168693834703355
MM474491;MM474491;CC(C)CC1NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O;OIEGVPNKEVPVSM-YTTLQHOZSA-N;726.96;2.89;118728124;CHEMBL3400920;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.84;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00001445439770745928
MM474492;MM474492;CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C1=O;CVDUKFSEKHYCQK-SKYWUHBASA-N;740.99;3.23;118728125;CHEMBL3400921;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.46;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00003467368504525317
MM474493;MM474493;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O;JULHAFBSUUZGPO-ULWXFTFZSA-N;755.01;3.57;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.44;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.0000363078054770101
MM474494;MM474494;CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC(C)C)NC1=O;HIRDAILKAXNCRR-PMWFVCDYSA-N;726.96;2.94;118728127;CHEMBL3400923;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.46;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00003467368504525317
MM474495;MM474495;CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O;MFCOFPVASGPGAP-PMWFVCDYSA-N;726.96;2.94;118728128;CHEMBL3400924;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.77;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.00001698243652461746
MM474500;MM474500;CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=O;FWXXOKDDMUNAKF-LBBUGJAGSA-N;746.95;2.74;118728133;CHEMBL3400929;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-4.7;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.000019952623149688786
MM474501;MM474501;CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccn2)NC1=O;OBVLEQWNERSLTA-CVUOCSEZSA-N;747.94;2.14;118728134;CHEMBL3400930;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-5.87;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.0000013489628825916533
MM474502;MM474502;CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O;SRJFDDZKPOKANN-DWJGBPRYSA-N;700.88;0.88;118728137;CHEMBL3400933;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-5.98;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.0000010471285480508985
MM472738;MM472738;CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O;;712.93;2.55;;CHEMBL3403637;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3404986/target=_blank>CHEMBL3404986</a>;;-5.39;Thansandote P, Harris RM, Dexter HL, Simpson GL, Pal S, Upton RJ, Valko K.: Improving the passive permeability of macrocyclic peptides: Balancing permeability with other physicochemical properties. Bioorg Med Chem, Volume 23 (2), 2015;PAMPA;0.000004073802778041131
MM473238;MM473238;COc1cc(C)c(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)cn1;LKTNVFPJFKZIFM-UHFFFAOYSA-N;367.81;5.4;75202944;CHEMBL3403751;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3405054/target=_blank>CHEMBL3405054</a>;;-7;Esteve C, GonzĂˇlez J, Gual S, Vidal L, Alzina S, Sentellas S, Jover I, Horrillo R, De Alba J, Miralpeix M, TarrasĂłn G, Vidal B.: Discovery of 7-azaindole derivatives as potent Orai inhibitors showing efficacy in a preclinical model of asthma. Bioorg Med Chem Lett, Volume 25 (6), 2015;PAMPA;0.0000001
MM473239;MM473239;COc1cc(OC)c(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)cn1;LGHQYQBHWZQKIB-UHFFFAOYSA-N;383.81;5.1;90184724;CHEMBL3403753;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3405054/target=_blank>CHEMBL3405054</a>;;-6.18;Esteve C, GonzĂˇlez J, Gual S, Vidal L, Alzina S, Sentellas S, Jover I, Horrillo R, De Alba J, Miralpeix M, TarrasĂłn G, Vidal B.: Discovery of 7-azaindole derivatives as potent Orai inhibitors showing efficacy in a preclinical model of asthma. Bioorg Med Chem Lett, Volume 25 (6), 2015;PAMPA;0.0000006606934480075964
MM474503;MM474503;COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(c2)C(=O)NCC3)c2cc(OC)c(OC)cc2F)c1;FWNNISODMWKWHU-DLFZDVPBSA-N;682.77;5.01;118733883;CHEMBL3416136;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3420604/target=_blank>CHEMBL3420604</a>;;-5.74;Cheney DL, Bozarth JM, Metzler WJ, Morin PE, Mueller L, Newitt JA, Nirschl AH, Rendina AR, Tamura JK, Wei A, Wen X, Wurtz NR, Seiffert DA, Wexler RR, Priestley ES.: Discovery of novel P1 groups for coagulation factor VIIa inhibition using fragment-based screening. J Med Chem, Volume 58 (6), 2015;PAMPA;0.0000018197008586099826
MM474504;MM474504;COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1;GHWPTWVNZOSEBR-UHFFFAOYSA-N;460.55;3.06;72948808;CHEMBL3417742;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419063/target=_blank>CHEMBL3419063</a>;;-9.05;Orbe J, SĂˇnchez-Arias JA, Rabal O, RodrĂ­guez JA, Salicio A, Ugarte A, Belzunce M, Xu M, Wu W, Tan H, Ma H, PĂˇramo JA, Oyarzabal J.: Design, synthesis, and biological evaluation of novel matrix metalloproteinase inhibitors as potent antihemorrhagic agents: from hit identification to an optimized lead. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000000008912509381337441
MM474505;MM474505;O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1;PJTIDEQBVYCKIC-UHFFFAOYSA-N;514.52;3.95;118179819;CHEMBL3417745;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419063/target=_blank>CHEMBL3419063</a>;;-9.15;Orbe J, SĂˇnchez-Arias JA, Rabal O, RodrĂ­guez JA, Salicio A, Ugarte A, Belzunce M, Xu M, Wu W, Tan H, Ma H, PĂˇramo JA, Oyarzabal J.: Design, synthesis, and biological evaluation of novel matrix metalloproteinase inhibitors as potent antihemorrhagic agents: from hit identification to an optimized lead. J Med Chem, Volume 58 (5), 2015;PAMPA;0.0000000007079457843841373
MM474506;MM474506;CNC(=O)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1;ZUZGJCNWNOCKEB-UHFFFAOYSA-N;487.58;2.41;72720906;CHEMBL3417751;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419063/target=_blank>CHEMBL3419063</a>;;-9;Orbe J, SĂˇnchez-Arias JA, Rabal O, RodrĂ­guez JA, Salicio A, Ugarte A, Belzunce M, Xu M, Wu W, Tan H, Ma H, PĂˇramo JA, Oyarzabal J.: Design, synthesis, and biological evaluation of novel matrix metalloproteinase inhibitors as potent antihemorrhagic agents: from hit identification to an optimized lead. J Med Chem, Volume 58 (5), 2015;PAMPA;0.000000001
MM474507;MM474507;COc1ccc(C(=O)Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCC4(CCNCC4)C3)cc2)cc1;AYPBWVMVAOAQCE-UHFFFAOYSA-N;488.56;2.49;72948995;CHEMBL3417767;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3419063/target=_blank>CHEMBL3419063</a>;;-9.7;Orbe J, SĂˇnchez-Arias JA, Rabal O, RodrĂ­guez JA, Salicio A, Ugarte A, Belzunce M, Xu M, Wu W, Tan H, Ma H, PĂˇramo JA, Oyarzabal J.: Design, synthesis, and biological evaluation of novel matrix metalloproteinase inhibitors as potent antihemorrhagic agents: from hit identification to an optimized lead. J Med Chem, Volume 58 (5), 2015;PAMPA;0.00000000019952623149688828
MM474143;MM474143;O=c1n(Cc2nc3cc(Cl)ccn3c2CCCCO)c2cnccc2n1C1CC1;HYWDRCNGDIQGND-UHFFFAOYSA-N;411.89;3.2;67975386;CHEMBL3427264;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-5.51;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.000003090295432513592
MM474144;MM474144;O=C(O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12;MDXDEVDOOLNVAH-UHFFFAOYSA-N;411.85;2.9;118737720;CHEMBL3427272;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-6.52;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000003019951720402019
MM474145;MM474145;NC(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12;DTYYUVKDXPAJTQ-UHFFFAOYSA-N;410.87;2.3;118737721;CHEMBL3427273;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-5.6;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000025118864315095823
MM474146;MM474146;O=C(CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12)NCCO;MRWRTTJLJMGCAE-UHFFFAOYSA-N;454.92;1.92;118737722;CHEMBL3427274;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-6.02;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000009549925860214369
MM474147;MM474147;CS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12;VBHUDCXGFXRLFM-UHFFFAOYSA-N;445.93;2.47;118737724;CHEMBL3427276;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-5.44;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000036307805477010103
MM474148;MM474148;CCS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12;SWWRPROUTDGFFV-UHFFFAOYSA-N;459.96;2.86;118737725;CHEMBL3427277;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3428423/target=_blank>CHEMBL3428423</a>;;-5.59;Feng S, Hong D, Wang B, Zheng X, Miao K, Wang L, Yun H, Gao L, Zhao S, Shen HC.: Discovery of imidazopyridine derivatives as highly potent respiratory syncytial virus fusion inhibitors. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.0000025703957827688647
MM472719;MM472719;CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O;;712.93;2.55;;CHEMBL3427784;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3430217/target=_blank>CHEMBL3430217</a>;;-6.68;Wang CK, Northfield SE, Swedberg JE, Colless B, Chaousis S, Price DA, Liras S, Craik DJ.: Exploring experimental and computational markers of cyclic peptides: Charting islands of permeability. Eur J Med Chem, Volume 97, 2015;PAMPA;0.00000020892961308540409
MM474508;MM474508;COc1ccc2[nH]cc(C(=O)COc3ccncc3)c2c1;HQZXFUGUFAFHSU-UHFFFAOYSA-N;282.3;2.83;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-7.7;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000000019952623149688786
MM474511;MM474511;O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1;LYKJGYGOCYEOOB-UHFFFAOYSA-N;454.9;3.57;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-7.56;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.00000002754228703338169
MM474512;MM474512;NC(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1;UOXKYURYXQHCSW-GOSISDBHSA-N;406.44;2.97;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.29;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000005128613839913648
MM474513;MM474513;NS(=O)(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1;GRLJBXCOLCXJPE-GOSISDBHSA-N;442.5;2.52;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.79;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000016218100973589298
MM474514;MM474514;O=C(O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1;VYTGYKUFOSTDIK-GOSISDBHSA-N;407.43;3.57;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.72;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000019054607179632483
MM474515;MM474515;CCN(CC)C(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1;JGMILTWDZMXZOP-JOCHJYFZSA-N;462.55;4.35;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.83;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000001479108388168207
MM474516;MM474516;Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C;YFWYSNNYPCLHSJ-UHFFFAOYSA-N;492.48;5.07;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-6.08;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000008317637711026709
MM474517;MM474517;O=C(O)c1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)cc1;ZXVNWQMGSFGEBN-UHFFFAOYSA-N;499.76;5.4;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.65;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000022387211385683376
MM474518;MM474518;COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(OC)c1OC;BJACXOCJPLSUML-UHFFFAOYSA-N;520.95;4.12;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.8;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000001584893192461114
MM474519;MM474519;O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1;HZVQRAMACLKZKO-GOSISDBHSA-N;397.86;4.52;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-6.02;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000009549925860214369
MM474520;MM474520;NC(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1;RSKRURYFYUMARZ-GOSISDBHSA-N;406.44;2.97;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.59;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000025703957827688647
MM474521;MM474521;O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(S(=O)(=O)NCCO)cc2)no1;QGHNHABITPZLLZ-HXUWFJFHSA-N;486.55;2.14;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.64;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.0000022908676527677747
MM474522;MM474522;O=C(c1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccn1)N1CCOCC1;KNINIBIMMPVUQN-OAQYLSRUSA-N;477.52;2.74;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.23;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000005888436553555884
MM474524;MM474524;O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(-c3cnc[nH]3)cc2)no1;XNUIVPRDANKSRO-OAQYLSRUSA-N;429.48;4.26;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-6.58;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.00000026302679918953816
MM474525;MM474525;Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1;VRJABBUTSONQCQ-GOSISDBHSA-N;377.45;3.19;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.27;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000005370317963702533
MM474526;MM474526;CC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1;KLCURDNWGRHKIP-HXUWFJFHSA-N;419.49;3.56;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.54;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000002884031503126606
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-6.47;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00000033884415613920274
MM474383;MM474383;COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)NCCC314;RIKMCJUNPCRFMW-ISWURRPUSA-N;301.34;0.71;5489120;CHEMBL3527426;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-6.05;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.0000008912509381337459
MM474534;MM474534;CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21;JCINBYQJBYJGDM-UHFFFAOYSA-N;432.53;3.5;50922691;CHEMBL3545215;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624201/target=_blank>CHEMBL3624201</a>;;-4.16;Wan H, Schroeder GM, Hart AC, Inghrim J, Grebinski J, Tokarski JS, Lorenzi MV, You D, Mcdevitt T, Penhallow B, Vuppugalla R, Zhang Y, Gu X, Iyer R, Lombardo LJ, Trainor GL, Ruepp S, Lippy J, Blat Y, Sack JS, Khan JA, Stefanski K, Sleczka B, Mathur A, Sun JH, Wong MK, Wu DR, Li P, Gupta A, Arunachalam PN, Pragalathan B, Narayanan S, K C N, Kuppusamy P, Purandare AV.: Discovery of a Highly Selective JAK2 Inhibitor, BMS-911543, for the Treatment of Myeloproliferative Neoplasms. ACS Med Chem Lett, Volume 6 (8), 2015;PAMPA;0.00006918309709189363
MM474364;MM474364;CC(Cn1ncc2c(Nc3cccc(O)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1;ZUDSOOJFKCYWSR-UHFFFAOYSA-N;490.63;4.5;118725874;CHEMBL3547140;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.17;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000006760829753919819
MM474382;MM474382;CCC(=O)N(c1ccccc1)C1CCNCC1;PMCBDBWCQQBSRJ-UHFFFAOYSA-N;232.33;2.18;259381;CHEMBL3560524;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.59;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.0000025703957827688647
MM474154;MM474154;COCC(C)Oc1cc(C#Cc2cccc(N)c2)cc(C(=O)Nc2ccn(C)n2)c1;JJZHLHHSBFBDFN-INIZCTEOSA-N;404.47;3.07;78319009;CHEMBL3577723;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3578787/target=_blank>CHEMBL3578787</a>;;-5.46;Park K, Lee BM, Hyun KH, Han T, Lee DH, Choi HH.: Design and Synthesis of Acetylenyl Benzamide Derivatives as Novel Glucokinase Activators for the Treatment of T2DM. ACS Med Chem Lett, Volume 6 (3), 2015;PAMPA;0.000003467368504525317
MM473264;MM473264;COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1;DEEROTSPEVGSRY-UHFFFAOYSA-N;361.41;3.46;2930723;CHEMBL3577796;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3578367/target=_blank>CHEMBL3578367</a>;;-5.45;Massari S, Nannetti G, Desantis J, Muratore G, Sabatini S, Manfroni G, Mercorelli B, Cecchetti V, PalĂą G, Cruciani G, Loregian A, Goracci L, Tabarrini O.: A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits. J Med Chem, Volume 58 (9), 2015;PAMPA;0.000003548133892335753
MM473265;MM473265;CCCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(C)N3)cc1;JTZVIVSTNLFICQ-UHFFFAOYSA-N;389.46;4.24;137090895;CHEMBL3577802;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3578367/target=_blank>CHEMBL3578367</a>;;-5.53;Massari S, Nannetti G, Desantis J, Muratore G, Sabatini S, Manfroni G, Mercorelli B, Cecchetti V, PalĂą G, Cruciani G, Loregian A, Goracci L, Tabarrini O.: A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits. J Med Chem, Volume 58 (9), 2015;PAMPA;0.000002951209226666384
MM473266;MM473266;Cc1cc(-c2ccccc2)nc2nc(NC(=O)c3ccccc3)nn12;TYAKSJXUMOOQQU-UHFFFAOYSA-N;329.36;3.35;122178063;CHEMBL3577817;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3578367/target=_blank>CHEMBL3578367</a>;;-5.26;Massari S, Nannetti G, Desantis J, Muratore G, Sabatini S, Manfroni G, Mercorelli B, Cecchetti V, PalĂą G, Cruciani G, Loregian A, Goracci L, Tabarrini O.: A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits. J Med Chem, Volume 58 (9), 2015;PAMPA;0.0000054954087385762485
MM473267;MM473267;Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)nc2n1;RZQVZONKHSOLHN-UHFFFAOYSA-N;446.54;3.78;91758318;CHEMBL3577821;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3578367/target=_blank>CHEMBL3578367</a>;;-6.21;Massari S, Nannetti G, Desantis J, Muratore G, Sabatini S, Manfroni G, Mercorelli B, Cecchetti V, PalĂą G, Cruciani G, Loregian A, Goracci L, Tabarrini O.: A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits. J Med Chem, Volume 58 (9), 2015;PAMPA;0.0000006165950018614822
MM474155;MM474155;COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F;IHWMYZQUTPMTII-UHFFFAOYSA-N;511.54;4.9;122178120;CHEMBL3577921;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3579767/target=_blank>CHEMBL3579767</a>;;-5.1;Han F, Lin S, Liu P, Liu X, Tao J, Deng X, Yi C, Xu H.: Discovery of a Novel Series of Thienopyrimidine as Highly Potent and Selective PI3K Inhibitors. ACS Med Chem Lett, Volume 6 (4), 2015;PAMPA;0.000007943282347242822
MM474156;MM474156;O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1F;OGUIPHCQISNMKY-UHFFFAOYSA-N;515.95;5.55;122178124;CHEMBL3577925;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3579767/target=_blank>CHEMBL3579767</a>;;-5.15;Han F, Lin S, Liu P, Liu X, Tao J, Deng X, Yi C, Xu H.: Discovery of a Novel Series of Thienopyrimidine as Highly Potent and Selective PI3K Inhibitors. ACS Med Chem Lett, Volume 6 (4), 2015;PAMPA;0.000007079457843841373
MM474527;MM474527;COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCC(N(C)C)C5)ccc4c3c2)c1;OMYRREZWXIXXHW-IBGZPJMESA-N;456.55;3.87;66605298;CHEMBL3589177;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3592860/target=_blank>CHEMBL3592860</a>;;-4.53;Zimmermann K, Sang X, Mastalerz HA, Johnson WL, Zhang G, Liu Q, Batt D, Lombardo LJ, Vyas D, Trainor GL, Tokarski JS, Lorenzi MV, You D, Gottardis MM, Lippy J, Khan J, Sack JS, Purandare AV.: 9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors. Bioorg Med Chem Lett, Volume 25 (14), 2015;PAMPA;0.00002951209226666384
MM474528;MM474528;CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1;CVXWIJMWDFWQAT-UHFFFAOYSA-N;438.54;3.73;66604810;CHEMBL3589329;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3592860/target=_blank>CHEMBL3592860</a>;;-5.43;Zimmermann K, Sang X, Mastalerz HA, Johnson WL, Zhang G, Liu Q, Batt D, Lombardo LJ, Vyas D, Trainor GL, Tokarski JS, Lorenzi MV, You D, Gottardis MM, Lippy J, Khan J, Sack JS, Purandare AV.: 9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors. Bioorg Med Chem Lett, Volume 25 (14), 2015;PAMPA;0.0000037153522909717276
MM472748;MM472748;CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1;IXFIHZIZFSCBSU-UVAXCULCSA-N;604.24;7.76;58438322;CHEMBL3601322;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.4;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000039810717055349695
MM472747;MM472747;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1)C(=O)C2;USOMPACWXVKBTM-NYRHXDHDSA-N;590.21;7.37;58438199;CHEMBL3601323;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.4;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000039810717055349695
MM472746;MM472746;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CNC(=O)C4)CC3)cc1)C(=O)C2;WRRNCSBXYMOEJA-JZVKYIDCSA-N;631.22;6.2;67390297;CHEMBL3601396;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-5.5;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000003162277660168379
MM472745;MM472745;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNC(=O)C4)CC3)cc1)C(=O)C2;BZZYIHQWCXHSMZ-FMSKOOSDSA-N;645.24;6.24;67389741;CHEMBL3601397;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-5.2;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.00000630957344480193
MM472740;MM472740;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2;CLRSLRWKONPSRQ-IIPSPAQQSA-N;659.27;6.58;53240420;CHEMBL3601398;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.6;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000025118864315095822
MM472744;MM472744;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2;QHQFWUOURSTSOD-BXKNEMSHSA-N;646.23;5.94;58437683;CHEMBL3601400;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.6;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000025118864315095822
MM472743;MM472743;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2;VZDNISKFMYZWGF-YFMCWZQFSA-N;660.26;5.98;58437687;CHEMBL3601401;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.7;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000019952623149688786
MM472742;MM472742;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2;QCZBNRNLGNLUDF-YFMCWZQFSA-N;660.26;5.98;58437582;CHEMBL3601402;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.5;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000031622776601683795
MM472741;MM472741;COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2;PNRKMBJQIFDKIH-BXKNEMSHSA-N;661.25;5.37;58438284;CHEMBL3601403;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3602286/target=_blank>CHEMBL3602286</a>;;-4.3;Holzer P, Masuya K, Furet P, Kallen J, Valat-Stachyra T, Ferretti S, Berghausen J, Bouisset-Leonard M, Buschmann N, Pissot-Soldermann C, Rynn C, Ruetz S, Stutz S, ChĂ¨ne P, Jeay S, Gessier F.: Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors. J Med Chem, Volume 58 (16), 2015;PAMPA;0.00005011872336272725
MM473820;MM473820;CCNCCOP(=S)(S)c1ccc(OC)cc1;;291.38;2.19;122186089;CHEMBL3604860;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3606801/target=_blank>CHEMBL3606801</a>;;-7.89;Feng W, Teo XY, Novera W, Ramanujulu PM, Liang D, Huang D, Moore PK, Deng LW, Dymock BW.: Discovery of New H2S Releasing Phosphordithioates and 2,3-Dihydro-2-phenyl-2-sulfanylenebenzo[d][1,3,2]oxazaphospholes with Improved Antiproliferative Activity. J Med Chem, Volume 58 (16), 2015;PAMPA;0.00000001288249551693135
MM473820;MM473820;CCNCCOP(=S)(S)c1ccc(OC)cc1;;291.38;2.19;122186089;CHEMBL3604860;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3606802/target=_blank>CHEMBL3606802</a>;;-8.39;Feng W, Teo XY, Novera W, Ramanujulu PM, Liang D, Huang D, Moore PK, Deng LW, Dymock BW.: Discovery of New H2S Releasing Phosphordithioates and 2,3-Dihydro-2-phenyl-2-sulfanylenebenzo[d][1,3,2]oxazaphospholes with Improved Antiproliferative Activity. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000000004073802778041122
MM473821;MM473821;COc1ccc(P(=S)(S)OCCCN)cc1;;277.35;1.93;122186091;CHEMBL3604861;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3606801/target=_blank>CHEMBL3606801</a>;;-8.15;Feng W, Teo XY, Novera W, Ramanujulu PM, Liang D, Huang D, Moore PK, Deng LW, Dymock BW.: Discovery of New H2S Releasing Phosphordithioates and 2,3-Dihydro-2-phenyl-2-sulfanylenebenzo[d][1,3,2]oxazaphospholes with Improved Antiproliferative Activity. J Med Chem, Volume 58 (16), 2015;PAMPA;0.0000000070794578438413736
MM473821;MM473821;COc1ccc(P(=S)(S)OCCCN)cc1;;277.35;1.93;122186091;CHEMBL3604861;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3606802/target=_blank>CHEMBL3606802</a>;;-8.57;Feng W, Teo XY, Novera W, Ramanujulu PM, Liang D, Huang D, Moore PK, Deng LW, Dymock BW.: Discovery of New H2S Releasing Phosphordithioates and 2,3-Dihydro-2-phenyl-2-sulfanylenebenzo[d][1,3,2]oxazaphospholes with Improved Antiproliferative Activity. J Med Chem, Volume 58 (16), 2015;PAMPA;0.000000002691534803926914
MM474173;MM474173;Cc1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1;AHFNDPZJODGJTG-UHFFFAOYSA-N;363.46;2.71;50943321;CHEMBL3605998;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3607351/target=_blank>CHEMBL3607351</a>;;-4.3;Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A.: Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. J Med Chem, Volume 58 (17), 2015;PAMPA;0.00005011872336272725
MM474171;MM474171;NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2;WFMWDGUOCLWPNZ-UHFFFAOYSA-N;388.47;2.89;50943244;CHEMBL3606016;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3607351/target=_blank>CHEMBL3607351</a>;;-4.38;Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A.: Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. J Med Chem, Volume 58 (17), 2015;PAMPA;0.00004168693834703355
MM474172;MM474172;NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2;UYRWBJIRLVJAMX-UHFFFAOYSA-N;377.44;2.78;50943015;CHEMBL3606018;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3607351/target=_blank>CHEMBL3607351</a>;;-4.54;Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A.: Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. J Med Chem, Volume 58 (17), 2015;PAMPA;0.000028840315031266056
MM474174;MM474174;NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2;ARYVAQSYRLZVQD-UHFFFAOYSA-N;395.43;2.92;49843531;CHEMBL3606021;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3607351/target=_blank>CHEMBL3607351</a>;;-4.54;Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A.: Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy. J Med Chem, Volume 58 (17), 2015;PAMPA;0.000028840315031266056
MM473268;MM473268;CC(=O)N1CCC(c2nc(N3CCN(C)CC3)ncc2-c2cc(C)no2)CC1;HHFJUFNRCWNQJY-UHFFFAOYSA-N;384.48;1.92;122186918;CHEMBL3608503;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3610564/target=_blank>CHEMBL3610564</a>;;-5.7;Del Bello F, Farande A, Giannella M, Piergentili A, Quaglia W, Benicchi T, Cappelli F, Nencini A, Salerno M, Thomas RJ, Travagli M, Varrone M.: Identification of 2-aminopyrimidine derivatives as inhibitors of the canonical Wnt signaling pathway. Bioorg Med Chem, Volume 23 (17), 2015;PAMPA;0.0000019952623149688787
MM473269;MM473269;CC(=O)N1CCC(c2nc(NCc3cccnc3)ncc2-c2cc(C)no2)CC1;MCZNYNVUZUXTSN-UHFFFAOYSA-N;392.46;3.17;122186920;CHEMBL3608505;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3610564/target=_blank>CHEMBL3610564</a>;;-5.7;Del Bello F, Farande A, Giannella M, Piergentili A, Quaglia W, Benicchi T, Cappelli F, Nencini A, Salerno M, Thomas RJ, Travagli M, Varrone M.: Identification of 2-aminopyrimidine derivatives as inhibitors of the canonical Wnt signaling pathway. Bioorg Med Chem, Volume 23 (17), 2015;PAMPA;0.0000019952623149688787
MM473270;MM473270;CC(=O)N1CCC(c2nc(NCc3ccccn3)ncc2-c2cc(C)no2)CC1;LYFPYYHYWZMJNN-UHFFFAOYSA-N;392.46;3.17;122186921;CHEMBL3608506;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3610564/target=_blank>CHEMBL3610564</a>;;-5.7;Del Bello F, Farande A, Giannella M, Piergentili A, Quaglia W, Benicchi T, Cappelli F, Nencini A, Salerno M, Thomas RJ, Travagli M, Varrone M.: Identification of 2-aminopyrimidine derivatives as inhibitors of the canonical Wnt signaling pathway. Bioorg Med Chem, Volume 23 (17), 2015;PAMPA;0.0000019952623149688787
MM473271;MM473271;COCCNc1ncc(-c2cc(C)no2)c(C2CCN(C(C)=O)CC2)n1;BWNIJXMBJMRIIG-UHFFFAOYSA-N;359.43;2.22;122186924;CHEMBL3608509;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3610564/target=_blank>CHEMBL3610564</a>;;-5.7;Del Bello F, Farande A, Giannella M, Piergentili A, Quaglia W, Benicchi T, Cappelli F, Nencini A, Salerno M, Thomas RJ, Travagli M, Varrone M.: Identification of 2-aminopyrimidine derivatives as inhibitors of the canonical Wnt signaling pathway. Bioorg Med Chem, Volume 23 (17), 2015;PAMPA;0.0000019952623149688787
MM474529;MM474529;O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(O)c(O)c1;BKPCQXGBKRAJDW-UHFFFAOYSA-N;326.18;3.26;122189958;CHEMBL3617002;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3620434/target=_blank>CHEMBL3620434</a>;;-5.41;Chapman TM, Gillen KJ, Wallace C, Lee MT, Bakrania P, Khurana P, Coombs PJ, Stennett L, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.: Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF. Bioorg Med Chem Lett, Volume 25 (19), 2015;PAMPA;0.000003890451449942805
MM474532;MM474532;CNC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O;MAOSMWFVKCTXKC-UHFFFAOYSA-N;251.27;0.56;136094876;CHEMBL3617205;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3619497/target=_blank>CHEMBL3619497</a>;;-5.51;Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.: N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF. Bioorg Med Chem Lett, Volume 25 (19), 2015;PAMPA;0.000003090295432513592
MM474533;MM474533;CCC(C)NC(=O)c1nc(-c2cccs2)[nH]c(=O)c1O;VHPLAPYKPDNJDR-UHFFFAOYSA-N;293.35;1.73;136094880;CHEMBL3617209;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3619497/target=_blank>CHEMBL3619497</a>;;-5.01;Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B.: N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF. Bioorg Med Chem Lett, Volume 25 (19), 2015;PAMPA;0.000009772372209558111
MM472749;MM472749;CC(Oc1cc(-c2cnn(C)c2)cc2ncsc12)C1CNC(=O)C1;MQEBEQHUWNEFHX-ZYHUDNBSSA-N;342.42;2.6;122191640;CHEMBL3622204;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3627502/target=_blank>CHEMBL3627502</a>;;-4.9;Thoma G, Veenstra S, Strang R, Blanz J, Vangrevelinghe E, Berghausen J, Lee CC, Zerwes HG.: Orally bioavailable Syk inhibitors with activity in a rat PK/PD model. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012589254117941661
MM472750;MM472750;CC(Oc1nc(-c2cnn(C)c2)cc2ncsc12)C1CNC(=O)C1;ARQUPPGWWWYWOI-NXEZZACHSA-N;343.41;2;122191641;CHEMBL3622205;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3627502/target=_blank>CHEMBL3627502</a>;;-4.9;Thoma G, Veenstra S, Strang R, Blanz J, Vangrevelinghe E, Berghausen J, Lee CC, Zerwes HG.: Orally bioavailable Syk inhibitors with activity in a rat PK/PD model. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012589254117941661
MM472751;MM472751;CC(Oc1cc(-c2cnn(C)c2)cc2nscc12)C1CNC(=O)C1;KTRYUWPHTHSFQT-ZYHUDNBSSA-N;342.42;2.6;122191642;CHEMBL3622206;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3627502/target=_blank>CHEMBL3627502</a>;;-4.9;Thoma G, Veenstra S, Strang R, Blanz J, Vangrevelinghe E, Berghausen J, Lee CC, Zerwes HG.: Orally bioavailable Syk inhibitors with activity in a rat PK/PD model. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012589254117941661
MM472752;MM472752;CC(Oc1nc(-c2cnn(C)c2)cc2nscc12)C1CNC(=O)C1;UVAKITWUHZQGNR-NXEZZACHSA-N;343.41;2;122191643;CHEMBL3622207;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3627502/target=_blank>CHEMBL3627502</a>;;-4.9;Thoma G, Veenstra S, Strang R, Blanz J, Vangrevelinghe E, Berghausen J, Lee CC, Zerwes HG.: Orally bioavailable Syk inhibitors with activity in a rat PK/PD model. Bioorg Med Chem Lett, Volume 25 (20), 2015;PAMPA;0.000012589254117941661
MM472757;MM472757;NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21;;287.37;0.56;122192069;CHEMBL3622826;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3817419/target=_blank>CHEMBL3817419</a>;;-5.12;Kim H, Kim MK, Choo H, Chong Y.: Novel JAK1-selective benzimidazole inhibitors with enhanced membrane permeability. Bioorg Med Chem Lett, Volume 26 (14), 2016;PAMPA;0.000007585775750291836
MM472757;MM472757;NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21;;287.37;0.56;122192069;CHEMBL3622826;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624085/target=_blank>CHEMBL3624085</a>;;-7;Kim MK, Shin H, Park KS, Kim H, Park J, Kim K, Nam J, Choo H, Chong Y.: Benzimidazole Derivatives as Potent JAK1-Selective Inhibitors. J Med Chem, Volume 58 (18), 2015;PAMPA;0.0000001
MM474179;MM474179;CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21;ITXORCJLPUUDIY-UHFFFAOYSA-N;305.38;3.52;71811363;CHEMBL3623824;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624658/target=_blank>CHEMBL3624658</a>;;-5.28;Martin RE, Aebi JD, Hornsperger B, Krebs HJ, Kuhn B, Kuglstatter A, Alker AM, MĂ¤rki HP, MĂĽller S, Burger D, Ottaviani G, Riboulet W, Verry P, Tan X, Amrein K, Mayweg AV.: Discovery of 4-Aryl-5,6,7,8-tetrahydroisoquinolines as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors: In Vivo Evaluation in Rodents and Cynomolgus Monkeys. J Med Chem, Volume 58 (20), 2015;PAMPA;0.000005248074602497723
MM474180;MM474180;CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21;ITXORCJLPUUDIY-GOSISDBHSA-N;305.38;3.52;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3624658/target=_blank>CHEMBL3624658</a>;;-5.32;Martin RE, Aebi JD, Hornsperger B, Krebs HJ, Kuhn B, Kuglstatter A, Alker AM, MĂ¤rki HP, MĂĽller S, Burger D, Ottaviani G, Riboulet W, Verry P, Tan X, Amrein K, Mayweg AV.: Discovery of 4-Aryl-5,6,7,8-tetrahydroisoquinolines as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors: In Vivo Evaluation in Rodents and Cynomolgus Monkeys. J Med Chem, Volume 58 (20), 2015;PAMPA;0.00000478630092322638
MM474192;MM474192;Cc1c(N2CC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12;YJRFYAWJFKONJD-UHFFFAOYSA-N;419.36;1.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635760/target=_blank>CHEMBL3635760</a>;;-6.92;Itoh K, Kuramoto Y, Amano H, Kazamori D, Yazaki A.: Discovery of WQ-3810: Design, synthesis, and evaluation of 7-(3-alkylaminoazetidin-1-yl)fluoro-quinolones as orally active antibacterial agents. Eur J Med Chem, Volume 103, 2015;PAMPA;0.00000012022644346174132
MM474193;MM474193;CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1;UMIUJKXRGOKQSJ-UHFFFAOYSA-N;433.39;1.8;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635760/target=_blank>CHEMBL3635760</a>;;-6.72;Itoh K, Kuramoto Y, Amano H, Kazamori D, Yazaki A.: Discovery of WQ-3810: Design, synthesis, and evaluation of 7-(3-alkylaminoazetidin-1-yl)fluoro-quinolones as orally active antibacterial agents. Eur J Med Chem, Volume 103, 2015;PAMPA;0.00000019054607179632483
MM474194;MM474194;CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1;XIQHTMHVFRRPKO-UHFFFAOYSA-N;447.42;2.19;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635760/target=_blank>CHEMBL3635760</a>;;-6.54;Itoh K, Kuramoto Y, Amano H, Kazamori D, Yazaki A.: Discovery of WQ-3810: Design, synthesis, and evaluation of 7-(3-alkylaminoazetidin-1-yl)fluoro-quinolones as orally active antibacterial agents. Eur J Med Chem, Volume 103, 2015;PAMPA;0.00000028840315031266057
MM474195;MM474195;CCCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1;QYWWAPQGCKJESQ-UHFFFAOYSA-N;461.44;2.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635760/target=_blank>CHEMBL3635760</a>;;-5.96;Itoh K, Kuramoto Y, Amano H, Kazamori D, Yazaki A.: Discovery of WQ-3810: Design, synthesis, and evaluation of 7-(3-alkylaminoazetidin-1-yl)fluoro-quinolones as orally active antibacterial agents. Eur J Med Chem, Volume 103, 2015;PAMPA;0.000001096478196143185
MM474196;MM474196;Cc1c(N2CC(NC(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12;MJMVUQNNSOBCGF-UHFFFAOYSA-N;461.44;2.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635760/target=_blank>CHEMBL3635760</a>;;-5.92;Itoh K, Kuramoto Y, Amano H, Kazamori D, Yazaki A.: Discovery of WQ-3810: Design, synthesis, and evaluation of 7-(3-alkylaminoazetidin-1-yl)fluoro-quinolones as orally active antibacterial agents. Eur J Med Chem, Volume 103, 2015;PAMPA;0.0000012022644346174132
MM472753;MM472753;COc1ccc(C(C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1;GUDQJFKBBOAOIC-HNNXBMFYSA-N;484.48;4.92;70817382;CHEMBL3634013;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635617/target=_blank>CHEMBL3635617</a>;;-4;Behnke D, Cotesta S, Hintermann S, Fendt M, Gee CE, Jacobson LH, Laue G, Meyer A, Wagner T, Badiger S, Chaudhari V, Chebrolu M, Pandit C, Hoyer D, Betschart C.: Discovery of 1H-pyrazolo[3,4-b]pyridines as potent dual orexin receptor antagonists (DORAs). Bioorg Med Chem Lett, Volume 25 (23), 2015;PAMPA;0.0001
MM472754;MM472754;Cc1n[nH]c(C)c1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1;KNSSBXCHRPNPDS-LBPRGKRZSA-N;472.47;4.25;70817239;CHEMBL3634015;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3635617/target=_blank>CHEMBL3635617</a>;;-4.1;Behnke D, Cotesta S, Hintermann S, Fendt M, Gee CE, Jacobson LH, Laue G, Meyer A, Wagner T, Badiger S, Chaudhari V, Chebrolu M, Pandit C, Hoyer D, Betschart C.: Discovery of 1H-pyrazolo[3,4-b]pyridines as potent dual orexin receptor antagonists (DORAs). Bioorg Med Chem Lett, Volume 25 (23), 2015;PAMPA;0.00007943282347242822
MM474181;MM474181;O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccccc2)[nH]1;ZXSGFWVBKHFTBY-UHFFFAOYSA-N;404.47;5.84;122196340;CHEMBL3634744;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3636191/target=_blank>CHEMBL3636191</a>;;-5.54;Lingam VS, Dahale DH, Rathi VE, Shingote YB, Thakur RR, Mindhe AS, Kummari S, Khairatkar-Joshi N, Bajpai M, Shah DM, Sapalya RS, Gullapalli S, Gupta PK, Gudi GS, Jadhav SB, Pattem R, Thomas A.: Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists. J Med Chem, Volume 58 (20), 2015;PAMPA;0.000002884031503126606
MM474182;MM474182;O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1;OOOKPENMJKOYJM-UHFFFAOYSA-N;422.46;5.98;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3636191/target=_blank>CHEMBL3636191</a>;;-5.54;Lingam VS, Dahale DH, Rathi VE, Shingote YB, Thakur RR, Mindhe AS, Kummari S, Khairatkar-Joshi N, Bajpai M, Shah DM, Sapalya RS, Gullapalli S, Gupta PK, Gudi GS, Jadhav SB, Pattem R, Thomas A.: Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists. J Med Chem, Volume 58 (20), 2015;PAMPA;0.000002884031503126606
MM474183;MM474183;O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2F)[nH]1;NMRFPRMCGFXOEN-UHFFFAOYSA-N;440.45;6.11;122196345;CHEMBL3634749;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3636191/target=_blank>CHEMBL3636191</a>;;-5.54;Lingam VS, Dahale DH, Rathi VE, Shingote YB, Thakur RR, Mindhe AS, Kummari S, Khairatkar-Joshi N, Bajpai M, Shah DM, Sapalya RS, Gullapalli S, Gupta PK, Gudi GS, Jadhav SB, Pattem R, Thomas A.: Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists. J Med Chem, Volume 58 (20), 2015;PAMPA;0.000002884031503126606
MM473135;MM473135;COC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(-c2ccccc2)cc1;YUQJDKXEZYUTNJ-OALUTQOASA-N;411.51;0.93;44396200;CHEMBL364106;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-5.97;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.000001071519305237607
MM473134;MM473134;CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2c1;UVDFAMGJNCXXNC-SFTDATJTSA-N;527.76;3.16;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-6.37;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.00000042657951880159254
MM473306;MM473306;CCC(CC1COC(N)=N1)c1ccccc1;IXDKFUBXESWHSL-JQWIXIFHSA-N;218.3;2.28;24963286;CHEMBL3684869;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3783769/target=_blank>CHEMBL3783769</a>;;-4.97;Galley G, Beurier A, DĂ©coret G, Goergler A, Hutter R, Mohr S, PĂ¤hler A, Schmid P, TĂĽrck D, Unger R, Zbinden KG, Hoener MC, Norcross RD.: Discovery and Characterization of 2-Aminooxazolines as Highly Potent, Selective, and Orally Active TAAR1 Agonists. ACS Med Chem Lett, Volume 7 (2), 2016;PAMPA;0.00001071519305237607
MM474241;MM474241;CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2;ZSMRNRJMUKTCNH-UHFFFAOYSA-N;398.46;5.53;233380;CHEMBL368810;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3860212/target=_blank>CHEMBL3860212</a>;;-4.49;Talapatra SK, Rath O, Clayton E, Tomasi S, Kozielski F.: Depsidones from Lichens as Natural Product Inhibitors of M-Phase Phosphoprotein 1, a Human Kinesin Required for Cytokinesis. J Nat Prod, Volume 79 (6), 2016;PAMPA;0.00003235936569296281
MM473652;MM473652;O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1;YHGSTSNEOJUIRN-UHFFFAOYSA-N;478.53;2.55;44230575;CHEMBL3707245;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4326157/target=_blank>CHEMBL4326157</a>;;-6.05;Iwamura R, Tanaka M, Okanari E, Kirihara T, Odani-Kawabata N, Shams N, Yoneda K.: Identification of a Selective, Non-Prostanoid EP2 Receptor Agonist for the Treatment of Glaucoma: Omidenepag and its Prodrug Omidenepag Isopropyl. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000008912509381337459
MM473293;MM473293;CN1CCN(C(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cn2)CC1;QLHBERFTXVZIID-UHFFFAOYSA-N;502.58;0.83;59244941;CHEMBL3734954;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.79;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.0000016218100973589298
MM473290;MM473290;CN1CCN(Cc2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1;BDNMMZKQDZZLBX-UHFFFAOYSA-N;487.61;1.79;59244213;CHEMBL3735088;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-6.04;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.0000009120108393559096
MM473295;MM473295;CN1CCN(C(=O)c2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1;WLFNJMGPVOWFPV-UHFFFAOYSA-N;501.6;1.43;59244527;CHEMBL3735567;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.75;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.000001778279410038923
MM473296;MM473296;CN1CCN(C(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1;AXRPBWXWDKFKQI-UHFFFAOYSA-N;501.6;1.43;59244698;CHEMBL3735840;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.91;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.0000012302687708123811
MM473298;MM473298;Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CN3CCOCC3)cc2F)cn1;SOQGJELWEBZPQE-UHFFFAOYSA-N;492.56;2.02;59244276;CHEMBL3736010;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.38;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.000004168693834703355
MM473297;MM473297;Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CN3CCOCC3)cc2)cn1;ONGPNQNAQCYDCY-UHFFFAOYSA-N;474.57;1.88;59244594;CHEMBL3736186;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.34;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.000004570881896148752
MM473294;MM473294;CN1CCN(C(=O)c2cncc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1;FSUCEMOGNYKIMJ-UHFFFAOYSA-N;502.58;0.83;59244568;CHEMBL3736189;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-6.14;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.0000007244359600749906
MM473291;MM473291;Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCOCC3)cc2F)cn1;KQFMAOYLUCFTTP-UHFFFAOYSA-N;506.54;1.66;59244360;CHEMBL3736206;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.5;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.000003162277660168379
MM473292;MM473292;CN1CCN(C(=O)c2cc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)ccn2)CC1;QYTYBJUOTNVWBP-UHFFFAOYSA-N;502.58;0.83;59244337;CHEMBL3736509;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3736948/target=_blank>CHEMBL3736948</a>;;-5.95;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shinma N, Tsukuda T, Ohwada J.: Modification of a dihydropyrrolopyrimidine phosphoinositide 3-kinase (PI3K) inhibitor to improve oral bioavailability. Bioorg Med Chem, Volume 23 (24), 2015;PAMPA;0.000001122018454301963
MM474217;MM474217;CC(C)(C)c1ccc(COc2ccc(C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c3ccc(Cl)s3)C(N)=O)cc2)cc1;GOVQQDUPSMZDLM-FEVNIDIWSA-N;741.36;3.6;127038866;CHEMBL3740519;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3745074/target=_blank>CHEMBL3745074</a>;;-6.48;Behnam MA, Graf D, Bartenschlager R, Zlotos DP, Klein CD.: Discovery of Nanomolar Dengue and West Nile Virus Protease Inhibitors Containing a 4-Benzyloxyphenylglycine Residue. J Med Chem, Volume 58 (23), 2015;PAMPA;0.0000003311311214825908
MM474218;MM474218;COc1cccc(COc2ccc(C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)c3ccc(-c4cccs4)s3)C(N)=O)cc2)c1;CRRMQORWVFJFIV-ALKXEMMNSA-N;762.96;3.38;127040513;CHEMBL3741713;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3745074/target=_blank>CHEMBL3745074</a>;;-6.19;Behnam MA, Graf D, Bartenschlager R, Zlotos DP, Klein CD.: Discovery of Nanomolar Dengue and West Nile Virus Protease Inhibitors Containing a 4-Benzyloxyphenylglycine Residue. J Med Chem, Volume 58 (23), 2015;PAMPA;0.000000645654229034655
MM472755;MM472755;Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)CC2)cc1F;DBDHNPSFILBIEX-IDNYSXLCSA-N;463.58;2.08;127039139;CHEMBL3741915;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3744154/target=_blank>CHEMBL3744154</a>;;-4.19;Kim, Young Hoon  Seung Kyu Kang,  Gwi Bin Lee,  Kyu Myung Lee,  Jaladi Ashok Kumar,  Ki Young Kim,  Sang Dal Rhee,  Jeongmin Joo,  Myung Ae Bae,  Won Koo Lee,  Jin Hee Ahn:Synthesis and biological evaluation of Î±-sulfonamido-N-adamantanecarboxamide derivatives as 11Î˛-HSD1 inhibitors. Med. Chem. Commun., 2015,6, 1360-1369, 10.1039/C5MD00096C;PAMPA;0.00006456542290346549
MM474221;MM474221;COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC;ZXNSGRMQSJUSGX-UHFFFAOYSA-N;393.41;1.89;127039548;CHEMBL3763358;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3768362/target=_blank>CHEMBL3768362</a>;;-3.71;Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK.: Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents. J Med Chem, Volume 59 (2), 2016;PAMPA;0.00019498445997580456
MM474222;MM474222;COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC;PBIMPTFJHKSFEY-UHFFFAOYSA-N;437.46;1.91;127038233;CHEMBL3764300;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3768362/target=_blank>CHEMBL3768362</a>;;-4.78;Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK.: Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents. J Med Chem, Volume 59 (2), 2016;PAMPA;0.000016595869074375598
MM474220;MM474220;COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)OC(C)C;IJHWUYUPCVHLDZ-UHFFFAOYSA-N;478.51;2.77;127025923;CHEMBL3764768;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3768362/target=_blank>CHEMBL3768362</a>;;-3.36;Min J, Guo K, Suryadevara PK, Zhu F, Holbrook G, Chen Y, Feau C, Young BM, Lemoff A, Connelly MC, Kastan MB, Guy RK.: Optimization of a Novel Series of Ataxia-Telangiectasia Mutated Kinase Inhibitors as Potential Radiosensitizing Agents. J Med Chem, Volume 59 (2), 2016;PAMPA;0.0004365158322401661
MM474536;MM474536;Cc1cc(CC(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;LZMJKALQYLMCAR-GDLZYMKVSA-N;592.19;4.44;127027479;CHEMBL3769428;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.28;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000005248074602497723
MM474540;MM474540;Cc1cc(CC(NC(=O)N2CCC(c3ccc(Cl)cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;VBQBLAJKPJTHLI-SSEXGKCCSA-N;625.65;6.16;127028771;CHEMBL3769439;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.62;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.0000023988329190194897
MM474535;MM474535;CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O;WRUWGLUCNBMGPS-UHFFFAOYSA-N;497.56;4.26;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773672/target=_blank>CHEMBL3773672</a>;;-4.68;Theodoulou NH, Bamborough P, Bannister AJ, Becher I, Bit RA, Che KH, Chung CW, Dittmann A, Drewes G, Drewry DH, Gordon L, Grandi P, Leveridge M, Lindon M, Michon AM, Molnar J, Robson SC, Tomkinson NC, Kouzarides T, Prinjha RK, Humphreys PG.: Discovery of I-BRD9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J Med Chem, Volume 59 (4), 2016;PAMPA;0.00002089296130854041
MM473302;MM473302;CCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;DNCBAXHUOSCWMJ-IBGZPJMESA-N;314.86;4.07;118119445;CHEMBL3769592;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3774145/target=_blank>CHEMBL3774145</a>;;-3.29;He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.: Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection. J Med Chem, Volume 59 (3), 2016;PAMPA;0.0005128613839913648
MM474538;MM474538;Cc1cc(CC(NC(=O)N2CCN(c3ccc(Br)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;ZTULCETYIBZDAH-GDLZYMKVSA-N;636.64;4.55;127027803;CHEMBL3769654;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.28;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000005248074602497723
MM474263;MM474263;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl;YYPNZNHOMXJSFW-UHFFFAOYSA-N;659.61;8.34;118394580;CHEMBL3769721;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-3.51;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0003090295432513592
MM474542;MM474542;Cc1cc(CC(NC(=O)N2CCC(c3ccc(C(F)(F)F)cc3C(F)(F)F)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;HJRDKTXYUSZIPU-SSEXGKCCSA-N;692.75;6.89;127028774;CHEMBL3769892;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.15;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000007079457843841373
MM474543;MM474543;Cc1cc(CC(NC(=O)N2CCC(c3ccc4ccccc4c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;PGUPJMQJNPDQPV-UUWRZZSWSA-N;606.82;6;127028128;CHEMBL3770364;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.21;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000006165950018614822
MM474541;MM474541;Cc1ccc(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c(Cl)c1;UQLOLQPXCFNBCX-WJOKGBTCSA-N;605.23;5.81;127028773;CHEMBL3770407;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-4.92;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000012022644346174132
MM473303;MM473303;NCCOCCOCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;UDJCGMDVNWTYJW-UHFFFAOYSA-N;506.09;3.07;118109114;CHEMBL3770586;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3774145/target=_blank>CHEMBL3774145</a>;;-3.17;He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.: Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection. J Med Chem, Volume 59 (3), 2016;PAMPA;0.0006760829753919819
MM473305;MM473305;CCN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1;DVVTUWFUPPBVLS-UHFFFAOYSA-N;349.31;4.72;91799670;CHEMBL3770919;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3774145/target=_blank>CHEMBL3774145</a>;;-3.05;He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.: Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection. J Med Chem, Volume 59 (3), 2016;PAMPA;0.0008912509381337459
MM474539;MM474539;Cc1cc(CC(NC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;CTFYMOIQAUCHSA-MUUNZHRXSA-N;626.63;5.1;127027815;CHEMBL3770964;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-4.77;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.00001698243652461746
MM474537;MM474537;Cc1cc(CC(NC(=O)N2CCN(c3ccccc3Br)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;RCJOARWJFBIRKK-MUUNZHRXSA-N;636.64;4.55;127027481;CHEMBL3771271;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.46;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000003467368504525317
MM474544;MM474544;Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;XIIDPSKSRFKLGE-UUWRZZSWSA-N;641.26;6.66;127028129;CHEMBL3771314;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.24;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000005754399373371567
MM473304;MM473304;CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1;UVQVBDRHJUMBET-UHFFFAOYSA-N;335.28;4.33;3065515;CHEMBL3771316;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3774145/target=_blank>CHEMBL3774145</a>;;-2.99;He S, Xiao J, Dulcey AE, Lin B, Rolt A, Hu Z, Hu X, Wang AQ, Xu X, Southall N, Ferrer M, Zheng W, Liang TJ, Marugan JJ.: Discovery, Optimization, and Characterization of Novel Chlorcyclizine Derivatives for the Treatment of Hepatitis C Virus Infection. J Med Chem, Volume 59 (3), 2016;PAMPA;0.0010232929922807535
MM472756;MM472756;CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1;HGBLIBDRBSWLRN-UHFFFAOYSA-N;419.57;3.76;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3783744/target=_blank>CHEMBL3783744</a>;;-7.6;Venukadasula PK, Owusu BY, Bansal N, Ross LJ, Hobrath JV, Bao D, Truss JW, Stackhouse M, Messick TE, Klampfer L, Galemmo RA.: Design and Synthesis of Nonpeptide Inhibitors of Hepatocyte Growth Factor Activation. ACS Med Chem Lett, Volume 7 (2), 2016;PAMPA;0.00000002511886431509582
MM473307;MM473307;Cc1c(F)cccc1C1COC(N)=N1;IOHOUWIYOVWGHV-SECBINFHSA-N;194.21;1.52;56835991;CHEMBL3781694;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3783769/target=_blank>CHEMBL3783769</a>;;-4.84;Galley G, Beurier A, DĂ©coret G, Goergler A, Hutter R, Mohr S, PĂ¤hler A, Schmid P, TĂĽrck D, Unger R, Zbinden KG, Hoener MC, Norcross RD.: Discovery and Characterization of 2-Aminooxazolines as Highly Potent, Selective, and Orally Active TAAR1 Agonists. ACS Med Chem Lett, Volume 7 (2), 2016;PAMPA;0.00001445439770745928
MM474545;MM474545;CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCN(C)CC3)nc21;RYBRXOLQVVUVSC-UHFFFAOYSA-N;480.56;4.31;127046982;CHEMBL3797717;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3800745/target=_blank>CHEMBL3800745</a>;;-4.27;Fabritius CH, Pesonen U, Messinger J, Horvath R, Salo H, GaĹ‚Ä™zowski M, Galek M, StefaĹ„ska K, Szeremeta-Spisak J, Olszak-PĹ‚achta M, Buda A, Adamczyk J, KrĂłl M, Prusis P, Sieprawska-Lupa M, Mikulski M, Kuokkanen K, Chapman H, Obuchowicz R, Korjamo T, Jalava N, Nowak M.: 1-Sulfonyl-6-Piperazinyl-7-Azaindoles as potent and pseudo-selective 5-HT6 receptor antagonists. Bioorg Med Chem Lett, Volume 26 (11), 2016;PAMPA;0.000053703179637025325
MM474546;MM474546;CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(F)(F)F)cc3)cc(N3CCNCC3)nc21;CRZWHAXESOORIJ-UHFFFAOYSA-N;466.53;3.97;127047680;CHEMBL3799529;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3800745/target=_blank>CHEMBL3800745</a>;;-4.04;Fabritius CH, Pesonen U, Messinger J, Horvath R, Salo H, GaĹ‚Ä™zowski M, Galek M, StefaĹ„ska K, Szeremeta-Spisak J, Olszak-PĹ‚achta M, Buda A, Adamczyk J, KrĂłl M, Prusis P, Sieprawska-Lupa M, Mikulski M, Kuokkanen K, Chapman H, Obuchowicz R, Korjamo T, Jalava N, Nowak M.: 1-Sulfonyl-6-Piperazinyl-7-Azaindoles as potent and pseudo-selective 5-HT6 receptor antagonists. Bioorg Med Chem Lett, Volume 26 (11), 2016;PAMPA;0.00009120108393559096
MM474225;MM474225;CC(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1;ZJWPYYIRORJZPQ-UHFFFAOYSA-N;526.56;4.18;76071624;CHEMBL3804921;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3806830/target=_blank>CHEMBL3806830</a>;;-5.95;Cherian J, Nacro K, Poh ZY, Guo S, Jeyaraj DA, Wong YX, Ho M, Yang HY, Joy JK, Kwek ZP, Liu B, Wee JL, Ong EH, Choong ML, Poulsen A, Lee MA, Pendharkar V, Ding LJ, Manoharan V, Chew YS, Sangthongpitag K, Lim S, Ong ST, Hill J, Keller TH.: Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000001122018454301963
MM474226;MM474226;O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1;FCCJIRJUDAWXRO-UHFFFAOYSA-N;552.6;4.57;76071506;CHEMBL3805330;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3806830/target=_blank>CHEMBL3806830</a>;;-5.26;Cherian J, Nacro K, Poh ZY, Guo S, Jeyaraj DA, Wong YX, Ho M, Yang HY, Joy JK, Kwek ZP, Liu B, Wee JL, Ong EH, Choong ML, Poulsen A, Lee MA, Pendharkar V, Ding LJ, Manoharan V, Chew YS, Sangthongpitag K, Lim S, Ong ST, Hill J, Keller TH.: Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells. J Med Chem, Volume 59 (7), 2016;PAMPA;0.0000054954087385762485
MM474227;MM474227;CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1;JONUUBFCZUAOFY-UHFFFAOYSA-N;580.66;5.3;76071144;CHEMBL3805771;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3806830/target=_blank>CHEMBL3806830</a>;;-4.46;Cherian J, Nacro K, Poh ZY, Guo S, Jeyaraj DA, Wong YX, Ho M, Yang HY, Joy JK, Kwek ZP, Liu B, Wee JL, Ong EH, Choong ML, Poulsen A, Lee MA, Pendharkar V, Ding LJ, Manoharan V, Chew YS, Sangthongpitag K, Lim S, Ong ST, Hill J, Keller TH.: Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00003467368504525317
MM474224;MM474224;CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1;RVMLNNCKNCFOFH-UHFFFAOYSA-N;554.62;4.91;76071142;CHEMBL3805891;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3806830/target=_blank>CHEMBL3806830</a>;;-4.58;Cherian J, Nacro K, Poh ZY, Guo S, Jeyaraj DA, Wong YX, Ho M, Yang HY, Joy JK, Kwek ZP, Liu B, Wee JL, Ong EH, Choong ML, Poulsen A, Lee MA, Pendharkar V, Ding LJ, Manoharan V, Chew YS, Sangthongpitag K, Lim S, Ong ST, Hill J, Keller TH.: Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells. J Med Chem, Volume 59 (7), 2016;PAMPA;0.000026302679918953814
MM474228;MM474228;CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1;CGMQSJXTBXHOTH-UHFFFAOYSA-N;584.62;5.05;73438493;CHEMBL3806189;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3806830/target=_blank>CHEMBL3806830</a>;;-4.51;Cherian J, Nacro K, Poh ZY, Guo S, Jeyaraj DA, Wong YX, Ho M, Yang HY, Joy JK, Kwek ZP, Liu B, Wee JL, Ong EH, Choong ML, Poulsen A, Lee MA, Pendharkar V, Ding LJ, Manoharan V, Chew YS, Sangthongpitag K, Lim S, Ong ST, Hill J, Keller TH.: Structure-Activity Relationship Studies of Mitogen Activated Protein Kinase Interacting Kinase (MNK) 1 and 2 and BCR-ABL1 Inhibitors Targeting Chronic Myeloid Leukemic Cells. J Med Chem, Volume 59 (7), 2016;PAMPA;0.00003090295432513592
MM473308;MM473308;CCN1CCN(c2cc(F)c(NC(=O)N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c(F)c2)CC1;BPFCAIMDJPJDIW-UHFFFAOYSA-N;566.62;2.37;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3811734/target=_blank>CHEMBL3811734</a>;;-5.96;Kawada H, Ebiike H, Tsukazaki M, Yamamoto S, Koyama K, Nakamura M, Morikami K, Yoshinari K, Yoshida M, Ogawa K, Shimma N, Tsukuda T, Ohwada J.: Optimization of the phenylurea moiety in a phosphoinositide 3-kinase (PI3K) inhibitor to improve water solubility and the PK profile by introducing a solubilizing group and ortho substituents. Bioorg Med Chem, Volume 24 (13), 2016;PAMPA;0.000001096478196143185
MM472760;MM472760;NC(=O)c1ccc2c(c1)nc(C1CCC(O)CC1)n2CCO;SDTXZRMORPGVBY-UMSPYCQHSA-N;303.36;1.15;127050562;CHEMBL3814293;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3817419/target=_blank>CHEMBL3817419</a>;;-4.12;Kim H, Kim MK, Choo H, Chong Y.: Novel JAK1-selective benzimidazole inhibitors with enhanced membrane permeability. Bioorg Med Chem Lett, Volume 26 (14), 2016;PAMPA;0.00007585775750291836
MM472758;MM472758;CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21;QLSPDZMEKDDYAE-UHFFFAOYSA-N;301.39;0.82;127052080;CHEMBL3814934;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3817419/target=_blank>CHEMBL3817419</a>;;-4.32;Kim H, Kim MK, Choo H, Chong Y.: Novel JAK1-selective benzimidazole inhibitors with enhanced membrane permeability. Bioorg Med Chem Lett, Volume 26 (14), 2016;PAMPA;0.000047863009232263804
MM472759;MM472759;CNCCn1c(C2CCC(O)CC2)nc2cc(C(N)=O)ccc21;JJSWBDODYQEHNP-AULYBMBSSA-N;316.41;1.37;127050565;CHEMBL3815154;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3817419/target=_blank>CHEMBL3817419</a>;;-4.04;Kim H, Kim MK, Choo H, Chong Y.: Novel JAK1-selective benzimidazole inhibitors with enhanced membrane permeability. Bioorg Med Chem Lett, Volume 26 (14), 2016;PAMPA;0.00009120108393559096
MM473121;MM473121;CN(CC=CCN)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O;YWJCZGDVJQLZET-GGHFOJMISA-N;349.4;-1.53;6436013;CHEMBL381751;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1653937/target=_blank>CHEMBL1653937</a>;;-6.89;Barker RH, Liu H, Hirth B, Celatka CA, Fitzpatrick R, Xiang Y, Willert EK, Phillips MA, Kaiser M, Bacchi CJ, Rodriguez A, Yarlett N, Klinger JD, Sybertz E.: Novel S-adenosylmethionine decarboxylase inhibitors for the treatment of human African trypanosomiasis. Antimicrob Agents Chemother, Volume 53 (5), 2009;PAMPA;0.00000012882495516931348
MM473310;MM473310;CNCCNc1cc(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nc2ccccc12;DQWMECMNABFOQZ-UHFFFAOYSA-N;431.58;3.49;127044021;CHEMBL3826999;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3828993/target=_blank>CHEMBL3828993</a>;;-5.86;Zheng X, Wang L, Wang B, Miao K, Xiang K, Feng S, Gao L, Shen HC, Yun H.: Discovery of Piperazinylquinoline Derivatives as Novel Respiratory Syncytial Virus Fusion Inhibitors. ACS Med Chem Lett, Volume 7 (6), 2016;PAMPA;0.0000013803842646028838
MM473309;MM473309;CC(C)(C(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1)c1ccccc1;TXTHMFXJZRLBKD-UHFFFAOYSA-N;417.56;3.23;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3828993/target=_blank>CHEMBL3828993</a>;;-6.13;Zheng X, Wang L, Wang B, Miao K, Xiang K, Feng S, Gao L, Shen HC, Yun H.: Discovery of Piperazinylquinoline Derivatives as Novel Respiratory Syncytial Virus Fusion Inhibitors. ACS Med Chem Lett, Volume 7 (6), 2016;PAMPA;0.0000007413102413009177
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL902035/target=_blank>CHEMBL902035</a>;;-5.06;Chatterjee J, Ovadia O, Zahn G, Marinelli L, Hoffman A, Gilon C, Kessler H.: Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem, Volume 50 (24), 2007;PAMPA;0.000008709635899560814
MM472519;MM472519;c1ccc(Nc2ccccc2)cc1;DMBHHRLKUKUOEG-UHFFFAOYSA-N;169.23;3.43;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.51;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000003090295432513592
MM473143;MM473143;NC(N)=NCCCC(N)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NCc1ccccc1;IIUQVWAODMBQQA-AWCRTANDSA-N;642.81;1.04;16735546;CHEMBL387573;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-8;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.00000001
MM472521;MM472521;CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1;;296.37;3.27;;CHEMBL387744;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.78;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000016595869074375598
MM472521;MM472521;CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1;;296.37;3.27;;CHEMBL387744;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.78;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000016595869074375598
MM471418;MM471418;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)c(C)o1;;438.62;4.16;66553041;CHEMBL3883367;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-4.46;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00003467368504525317
MM472529;MM472529;CC(C)OP(=O)(OC(C)C)SCc1ccccc1;FCOAHACKGGIURQ-UHFFFAOYSA-N;288.35;4.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.93;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000011748975549395302
MM471426;MM471426;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(CC(C)C)C3)CC2)c(C)o1;;494.72;5.43;72193939;CHEMBL3885120;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-5.52;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000030199517204020193
MM472534;MM472534;CCN(CC)C(=O)SCc1ccc(Cl)cc1;;257.79;4.04;;CHEMBL388559;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.69;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000020417379446695274
MM472534;MM472534;CCN(CC)C(=O)SCc1ccc(Cl)cc1;;257.79;4.04;;CHEMBL388559;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.69;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000020417379446695274
MM472531;MM472531;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;;304.35;3.58;;CHEMBL388560;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.28;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000005248074602497723
MM472531;MM472531;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;;304.35;3.58;;CHEMBL388560;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-5.28;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000005248074602497723
MM473340;MM473340;O=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1;KKPOBHHCNGNCLR-UHFFFAOYSA-N;406.87;4.89;71556883;CHEMBL3889982;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-7.22;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.00000006025595860743581
MM474550;MM474550;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1;DKEJQQLJGULWDZ-WENCNXQZSA-N;613.74;5.54;118098650;CHEMBL3891120;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.3;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000005011872336272725
MM474548;MM474548;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1cc2ccnc(N)c2cc1F;RYNFLMWBCAHKMX-WWOZWPLTSA-N;631.73;5.68;118098664;CHEMBL3901391;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-4.74;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000018197008586099827
MM474547;MM474547;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1;ZVYUEFHDJYEETD-WWOZWPLTSA-N;631.73;5.68;72551247;CHEMBL3902498;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-4.05;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.00008912509381337459
MM474234;MM474234;Cc1c(F)ccc(C(=O)Nc2cc(C(=O)OC(C)C)ccc2N2CCN(C)CC2)c1Cl;JUFBKCRECNYVRA-UHFFFAOYSA-N;447.94;4.36;134135702;CHEMBL3903051;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.3;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.00005011872336272725
MM474237;MM474237;COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(N)c(F)c(C)c2Cl)c1;PLRPRYDOPJNKDZ-UHFFFAOYSA-N;434.9;3.16;132580838;CHEMBL3907289;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.28;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.00005248074602497723
MM474558;MM474558;Cc1cc2ccc1C(C)COC(=O)Nc1cccc(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1;WGWNPJIMCIPPBO-UZTOHYMASA-N;509.61;5.6;134132204;CHEMBL3907376;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.89;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000001288249551693135
MM474549;MM474549;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1cc(F)c2c(N)nccc2c1;DVTJAXWYFLZLAI-WWOZWPLTSA-N;631.73;5.68;72550584;CHEMBL3909009;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-4.7;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000019952623149688786
MM472886;MM472886;COc1cc2c(cc1OC)C1CC(N)C(c3cccc(C)c3)CN1CC2;RQVOZSFAHBOBFK-AABGKKOBSA-N;352.48;3.43;44431775;CHEMBL391070;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL893073/target=_blank>CHEMBL893073</a>;;-5.47;LĂĽbbers T, BĂ¶hringer M, Gobbi L, Hennig M, Hunziker D, Kuhn B, LĂ¶ffler B, Mattei P, Narquizian R, Peters JU, Ruff Y, Wessel HP, Wyss P.: 1,3-disubstituted 4-aminopiperidines as useful tools in the optimization of the 2-aminobenzo[a]quinolizine dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett, Volume 17 (11), 2007;PAMPA;0.0000033884415613920275
MM473353;MM473353;CC(Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1;QUMWKKVIZAIAHU-LBPRGKRZSA-N;397.4;1.77;70675172;CHEMBL3910904;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3875094/target=_blank>CHEMBL3875094</a>;;-5.55;Erra M, Taltavull J, GrĂ©co A, Bernal FJ, Caturla JF, GrĂ cia J, DomĂ­nguez M, SabatĂ© M, Paris S, Soria S, HernĂˇndez B, Armengol C, Cabedo J, Bravo M, Calama E, Miralpeix M, Lehner MD.: Discovery of a Potent, Selective, and Orally Available PI3KÎ´ Inhibitor for the Treatment of Inflammatory Diseases. ACS Med Chem Lett, Volume 8 (1), 2017;PAMPA;0.000002818382931264455
MM474232;MM474232;Cc1c(F)ccc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl;FNEAREWNQVQFAL-UHFFFAOYSA-N;481.96;5.01;134143014;CHEMBL3913104;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.32;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.000047863009232263804
MM473708;MM473708;CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1;GLPRVXBSUHOVMP-UHFFFAOYSA-N;501.51;3.76;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.97;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00001071519305237607
MM472889;MM472889;COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl;ZJDFSJYCAFMEGH-UHFFFAOYSA-N;524.45;5.16;11656591;CHEMBL391738;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL885867/target=_blank>CHEMBL885867</a>;;-5.17;Boschelli DH, Barrios Sosa AC, Golas JM, Boschelli F.: Inhibition of Src kinase activity by 7-ethynyl-4-phenylamino-3-quinolinecarbonitriles: identification of SKS-927. Bioorg Med Chem Lett, Volume 17 (5), 2007;PAMPA;0.000006760829753919819
MM474596;MM474596;N#CC1(NC(=O)C2Cc3ccc(c(Cl)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1;XAPRSGPLBWSEHV-IBGZPJMESA-N;521.92;4.42;71656574;CHEMBL3917415;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049060/target=_blank>CHEMBL4049060</a>;;-6.4;Giroud M, Dietzel U, Anselm L, Banner D, Kuglstatter A, Benz J, Blanc JB, Gaufreteau D, Liu H, Lin X, Stich A, Kuhn B, Schuler F, Kaiser M, Brun R, Schirmeister T, Kisker C, Diederich F, Haap W.: Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors. J Med Chem, Volume 61 (8), 2018;PAMPA;0.0000003981071705534969
MM474554;MM474554;CCN(CC)C(=O)c1ccc2cc1CN(C)C(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)C(C)COC(=O)N2;KHVYVAAEFVFJSL-WKRVVKTRSA-N;608.74;6.08;72550811;CHEMBL3917434;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.48;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.0000033113112148259077
MM474236;MM474236;CCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(C)c2Cl)c1;SVLKQOVNUKFHLT-UHFFFAOYSA-N;433.91;3.97;134140087;CHEMBL3922104;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.35;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.00004466835921509635
MM472890;MM472890;O=C1CN(c2c(Cl)sc(-c3ccccc3)c2Cl)S(=O)(=O)N1;WAMDTAMGZONJDY-UHFFFAOYSA-N;363.25;2.9;25057476;CHEMBL392396;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886820/target=_blank>CHEMBL886820</a>;;-5.45;Wan ZK, Follows B, Kirincich S, Wilson D, Binnun E, Xu W, Joseph-McCarthy D, Wu J, Smith M, Zhang YL, Tam M, Erbe D, Tam S, Saiah E, Lee J.: Probing acid replacements of thiophene PTP1B inhibitors. Bioorg Med Chem Lett, Volume 17 (10), 2007;PAMPA;0.000003548133892335753
MM474556;MM474556;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C(N)=O)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1;LCAJLWIUDOBMSE-XRHLQHRESA-N;552.64;4.7;134141496;CHEMBL3926417;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.24;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000005754399373371567
MM474555;MM474555;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C(=O)N(C)C)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1;RAHPBFRSLVDBER-AFJIDDCJSA-N;580.69;5.3;72550138;CHEMBL3930523;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.72;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.0000019054607179632483
MM473501;MM473501;CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1;SMUHRFNGPGEYHA-UHFFFAOYSA-N;518.9;7.08;67502417;CHEMBL3931344;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4181317/target=_blank>CHEMBL4181317</a>;;-6.89;Muthukaman N, Tambe M, Deshmukh S, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Pisat M, Sawant P, Honnegowda S, Karande V, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Discovery of furan and dihydrofuran-fused tricyclic benzo[d]imidazole derivatives as potent and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-1. Bioorg Med Chem Lett, Volume 27 (23), 2017;PAMPA;0.00000012882495516931348
MM473047;MM473047;CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F;NYAIYQKWZFWRCU-UHFFFAOYSA-N;369.44;4.44;24740862;CHEMBL393436;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.36;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.000004365158322401657
MM474557;MM474557;Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1;YLICDVIPJRKVDF-XRHLQHRESA-N;593.61;6.5;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-4.64;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.00002290867652767775
MM473044;MM473044;CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC;SYNXMLXHBZIEOT-UHFFFAOYSA-N;460.56;2.96;11848677;CHEMBL393718;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1113042/target=_blank>CHEMBL1113042</a>;;-5.79;Martin RE, Mohr P, Maerki HP, Guba W, Kuratli C, Gavelle O, Binggeli A, Bendels S, Alvarez-SĂˇnchez R, Alker A, Polonchuk L, Christ AD.: Benzoxazole piperidines as selective and potent somatostatin receptor subtype 5 antagonists. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0000016218100973589298
MM473335;MM473335;O=C(O)c1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1;URBVMCHIBNRDKB-UHFFFAOYSA-N;366.85;5.24;71556223;CHEMBL3941588;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.16;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.0000069183097091893625
MM474239;MM474239;COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(C)c2Cl)c1;JFXRDCZYPFPWDU-UHFFFAOYSA-N;419.88;3.58;134145642;CHEMBL3942025;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.22;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.000060255958607435806
MM473138;MM473138;NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CCCN=C(N)N;LBWZFNAGWGIVLH-FKBYEOEOSA-N;552.68;-0.8;44439060;CHEMBL394210;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-8;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.00000001
MM473334;MM473334;CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O;CDYJYWKBTLRTHP-UHFFFAOYSA-N;325.8;5.38;71556166;CHEMBL3947458;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.71;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.0000019498445997580454
MM473337;MM473337;Cc1cc(Cl)cc2c(-c3ccccc3)c(C(=O)O)c(N3CCCCC3)nc12;GNZUTXQJDKZNGL-UHFFFAOYSA-N;380.88;5.55;71556493;CHEMBL3950316;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.75;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.000001778279410038923
MM474553;MM474553;Cc1cc2ccc1C(C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)nccc2c1;RRNRMCAVLZYWDN-JCOAXYOVSA-N;589.7;6;134145163;CHEMBL3951940;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.23;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000005888436553555884
MM474230;MM474230;Cc1c(F)c(N)cc(C(=O)Nc2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl;VKUIARDCYFJGLG-UHFFFAOYSA-N;496.97;4.59;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-4.42;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.000038018939632056124
MM473339;MM473339;Clc1ccc2nc(N3CCCCC3)c(-c3nn[nH]n3)c(-c3ccccc3)c2c1;FXEKONNOBJEKPB-UHFFFAOYSA-N;390.88;4.73;71556425;CHEMBL3959018;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.47;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.0000033884415613920275
MM474229;MM474229;Cc1c(F)c(N)cc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl;SNWJZGNROVHLJC-UHFFFAOYSA-N;503.02;4.86;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-5.25;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.000005623413251903491
MM473707;MM473707;Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(C(N)=O)[nH]c2c1=O;PMFAAQHHEWEOPY-UHFFFAOYSA-N;473.46;3.11;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.62;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.0000023988329190194897
MM473341;MM473341;S=c1[nH]nc(-c2c(N3CCCCC3)nc3ccc(Cl)cc3c2-c2ccccc2)o1;QNSIEZUINFOQFH-UHFFFAOYSA-N;422.94;6.26;71555922;CHEMBL3970105;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.84;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.000001445439770745928
MM473336;MM473336;O=C(O)c1c(N2CCCCC2)nc2c(Cl)cc(Cl)cc2c1-c1ccccc1;CXDOFNPXCPTGNV-UHFFFAOYSA-N;401.29;5.9;71556353;CHEMBL3971182;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.53;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.000002951209226666384
MM472306;MM472306;COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N;;492.54;3.54;86732669;CHEMBL3977066;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4134287/target=_blank>CHEMBL4134287</a>;;-5.5;Hoegenauer K, Soldermann N, ZĂ©cri F, Strang RS, Graveleau N, Wolf RM, Cooke NG, Smith AB, Hollingworth GJ, Blanz J, Gutmann S, Rummel G, Littlewood-Evans A, Burkhart C.: Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors. ACS Med Chem Lett, Volume 8 (9), 2017;PAMPA;0.000003162277660168379
MM474551;MM474551;CCOP(=O)(O)c1ccc2cc1CN(C)C(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)C(C)COC(=O)N2;RCTSRSYRSFZKIR-AFJIDDCJSA-N;617.64;5.45;134151811;CHEMBL3978562;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-6.52;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.0000003019951720402019
MM473338;MM473338;CC(C)c1cccc(-c2c(C(=O)O)c(N(C)C)nc3ccc(Cl)cc23)c1;CKMUEMURCFDTSJ-UHFFFAOYSA-N;368.86;5.44;71556887;CHEMBL3979347;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3861360/target=_blank>CHEMBL3861360</a>;;-5.19;KĂĽhne H, Obst-Sander U, Kuhn B, Conte A, Ceccarelli SM, Neidhart W, Rudolph MG, Ottaviani G, Gasser R, So SS, Li S, Zhang X, Gao L, Myers M.: Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg Med Chem Lett, Volume 26 (20), 2016;PAMPA;0.000006456542290346549
MM474552;MM474552;CCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)C(C)COC(=O)N2;YIXUXJDCYJOAHT-WKRVVKTRSA-N;645.7;6.49;72550807;CHEMBL3980787;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3854661/target=_blank>CHEMBL3854661</a>;;-5.35;Zhang X, Glunz PW, Johnson JA, Jiang W, Jacutin-Porte S, Ladziata V, Zou Y, Phillips MS, Wurtz NR, Parkhurst B, Rendina AR, Harper TM, Cheney DL, Luettgen JM, Wong PC, Seiffert D, Wexler RR, Priestley ES.: Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex. J Med Chem, Volume 59 (15), 2016;PAMPA;0.000004466835921509635
Hydromorphone;MM00879;CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5;WVLOADHCBXTIJK-YNHQPCIGSA-N;285.34;1.63;5284570;CHEMBL398707;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.77;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000001698243652461746
MM474381;MM474381;Oc1ccc2c(c1)C13CCCCC1C(C2)NCC3;IYNWSQDZXMGGGI-NUEKZKHPSA-N;243.35;2.74;5463854;CHEMBL3989483;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-6.15;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.0000007079457843841374
Hesperetin;MM00371;COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O;AIONOLUJZLIMTK-AWEZNQCLSA-N;302.28;2.52;72281;CHEMBL399121;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988140/target=_blank>CHEMBL988140</a>;;-4.45;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;PAMPA;0.000035481338923357534
MM471001;MM471001;CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;ZSKSRKTYCCBGOO-UHFFFAOYSA-N;430.36;5.93;23655682;CHEMBL400211;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-6.59;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000002570395782768865
MM472892;MM472892;Cc1c(-c2cccc(OC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(-c2nn[nH]n2)c1OCC(=O)O;NWDNWXYXMBQAPB-UHFFFAOYSA-N;569.67;3.74;44439136;CHEMBL401240;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL886820/target=_blank>CHEMBL886820</a>;;-6.66;Wan ZK, Follows B, Kirincich S, Wilson D, Binnun E, Xu W, Joseph-McCarthy D, Wu J, Smith M, Zhang YL, Tam M, Erbe D, Tam S, Saiah E, Lee J.: Probing acid replacements of thiophene PTP1B inhibitors. Bioorg Med Chem Lett, Volume 17 (10), 2007;PAMPA;0.0000002187761623949552
Chembl401877;MM469696;CNCc1cc(C(N)=O)ccc1Oc1ccc(Cl)cc1OC;VXYNDBOWMKXSIO-UHFFFAOYSA-N;320.78;2.96;44455677;CHEMBL401877;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-4.96;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000010964781961431852
MM472895;MM472895;CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC;YJNSSHGTSILZGM-UHFFFAOYSA-N;348.83;3.56;44449333;CHEMBL402345;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-4.82;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.000015135612484362071
MM473729;MM473729;Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12;CSCOHEYTBLBQMG-UHFFFAOYSA-N;437.57;6.43;25066843;CHEMBL402818;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL927991/target=_blank>CHEMBL927991</a>;;-5.34;Boschelli DH, Wu B, Barrios Sosa AC, Chen J, Asselin M, Cole DC, Lee J, Yang X, Chaudhary D.: Synthesis and PKCtheta inhibitory activity of a series of 4-(indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitriles. Bioorg Med Chem Lett, Volume 18 (9), 2008;PAMPA;0.000004570881896148752
MM472893;MM472893;CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc(-c2ccccc2)cn1-c1ccc(C#N)cc1;YCEWYVGKSIYEOE-OAQYLSRUSA-N;612.65;6.14;44455604;CHEMBL403036;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932100/target=_blank>CHEMBL932100</a>;;-6.05;Du X, Chen X, Mihalic JT, Deignan J, Duquette J, Li AR, Lemon B, Ma J, Miao S, Ebsworth K, Sullivan TJ, Tonn G, Collins TL, Medina JC.: Design and optimization of imidazole derivatives as potent CXCR3 antagonists. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.0000008912509381337459
Chembl403090;MM469707;CNCc1cc(N2CCCS2(=O)=O)ccc1Oc1ccc(Cl)cc1C;IDPUQOWVIAMLNB-UHFFFAOYSA-N;380.9;3.7;44455589;CHEMBL403090;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL948901/target=_blank>CHEMBL948901</a>;;-5.57;Whitlock GA, Blagg J, Fish PV.: 1-(2-Phenoxyphenyl)methanamines: SAR for dual serotonin/noradrenaline reuptake inhibition, metabolic stability and hERG affinity. Bioorg Med Chem Lett, Volume 18 (2), 2008;PAMPA;0.0000026915348039269138
MM474251;MM474251;CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1;;566.13;4.97;135202861;CHEMBL4059566;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.33;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000004677351412871981
MM473399;MM473399;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)c(C)o1;VWRQNPQHOUWYTL-UHFFFAOYSA-N;452.64;4.41;66553035;CHEMBL4059683;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.37;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00042657951880159257
MM473406;MM473406;Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(CCN(C)C)CC3)CC2)c(C)o1;XAENSFXNYCCTGS-UHFFFAOYSA-N;453.63;2.88;66553044;CHEMBL4059735;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-4.85;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000014125375446227555
MM474588;MM474588;COc1ccc2nccc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1;NJUREIWZHFTTGS-UHFFFAOYSA-N;336.39;3.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.55;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.00002818382931264455
MM474597;MM474597;N#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1;BOVUCBVHLWEVEP-HNNXBMFYSA-N;537.86;2.87;129164665;CHEMBL4060895;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-6.54;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.00000028840315031266057
MM474258;MM474258;CSc1nc(N(C(=O)OC(Cc2ccccc2)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;;714.73;7.25;137636138;CHEMBL4060917;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.63;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000023442288153199226
MM474591;MM474591;Cc1cc(C)cc(NC(=O)Cn2ccc(=O)c3ccccc32)c1;INQNUABJHYLRFJ-UHFFFAOYSA-N;306.37;3.26;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.35;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.00004466835921509635
MM472773;MM472773;CC1(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;NZVCGXAIFBXHCL-YIXHJXPBSA-N;403.45;4.96;118166678;CHEMBL4063001;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.1;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00007943282347242822
MM472783;MM472783;CC1(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1;DWSIEQFRDKUDIW-NTEUORMPSA-N;385.46;4.82;118166813;CHEMBL4063616;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.1;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00007943282347242822
MM474266;MM474266;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl;IPYGEWCBSZWZNU-UHFFFAOYSA-N;703.62;8.07;118406840;CHEMBL4063862;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-4.2;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.00006309573444801929
MM473391;MM473391;COc1cccc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)c1;PBJZBHKLXZKPND-UHFFFAOYSA-N;345.4;3.79;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4038065/target=_blank>CHEMBL4038065</a>;;-5.7;Roberts RS, Sevilla S, Ferrer M, Taltavull J, HernĂˇndez B, Segarra V, GrĂ cia J, Lehner MD, GavaldĂ  A, AndrĂ©s M, Cabedo J, Vilella D, Eichhorn P, Calama E, Carcasona C, Miralpeix M.: 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0000019952623149688787
MM474595;MM474595;COc1ccc2nc(C)n(CC(=O)Nc3cc(C)cc(C)c3)c(=O)c2c1;GFJIKFMUSKDBHH-UHFFFAOYSA-N;351.41;2.97;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.24;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000057543993733715664
MM473370;MM473370;COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl;QJLRUAVQNXTCMO-RDJZCZTQSA-N;494.93;2.24;89996234;CHEMBL4064672;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011436/target=_blank>CHEMBL4011436</a>;;-5.85;Qiu Z, Lin X, Zhang W, Zhou M, Guo L, Kocer B, Wu G, Zhang Z, Liu H, Shi H, Kou B, Hu T, Hu Y, Huang M, Yan SF, Xu Z, Zhou Z, Qin N, Wang YF, Ren S, Qiu H, Zhang Y, Zhang Y, Wu X, Sun K, Zhong S, Xie J, Ottaviani G, Zhou Y, Zhu L, Tian X, Shi L, Shen F, Mao Y, Zhou X, Gao L, Young JAT, Wu JZ, Yang G, Mayweg AV, Shen HC, Tang G, Zhu W.: Discovery and Pre-Clinical Characterization of Third-Generation 4-H Heteroaryldihydropyrimidine (HAP) Analogues as Hepatitis B Virus (HBV) Capsid Inhibitors. J Med Chem, Volume 60 (8), 2017;PAMPA;0.0000014125375446227554
MM472780;MM472780;Cc1nnc(C=Cc2ccc(C3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)o1;BIYDFHJZBMADSS-LHHJGKSTSA-N;441.51;5.72;118166720;CHEMBL4064677;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.0001
MM474273;MM474273;COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;FNCXOQVFRIJGCX-UHFFFAOYSA-N;473.6;3.6;25234729;CHEMBL4064902;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-5.39;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000004073802778041131
MM473383;MM473383;Cc1ncn(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)n1;UHUFYIGHVDRSKL-LLVKDONJSA-N;473.32;3.01;118456950;CHEMBL4065316;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-4.94;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000011481536214968817
MM474601;MM474601;CC(C)(C)n1ncc(C(=O)NC(Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1;BTDDMUHPSLOMLQ-AWEZNQCLSA-N;498.89;3.1;129178830;CHEMBL4065483;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-5.54;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.000002884031503126606
MM474279;MM474279;CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12;RPBMXJHQYJLPDN-UHFFFAOYSA-N;333.39;3.4;123773279;CHEMBL4065619;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4052887/target=_blank>CHEMBL4052887</a>;;-4.84;Teuscher KB, Zhang M, Ji H.: A Versatile Method to Determine the Cellular Bioavailability of Small-Molecule Inhibitors. J Med Chem, Volume 60 (1), 2017;PAMPA;0.00001445439770745928
MM472776;MM472776;CC1(c2ccc(C=CC(=O)NCC(F)F)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;VGURYIFDOXQWCN-YIXHJXPBSA-N;466.5;5.25;118184700;CHEMBL4065761;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.2;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00006309573444801929
MM474600;MM474600;CC(C)n1ncc(C(=O)NC(Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1;NFWSPCREWNOVLH-AWEZNQCLSA-N;484.87;2.92;129164699;CHEMBL4065829;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-6.86;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.0000001380384264602884
MM473387;MM473387;COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1;KDOQEEMQPHIANX-REWPJTCUSA-N;539.53;5.45;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4022900/target=_blank>CHEMBL4022900</a>;;-6.52;Wang X, Liu B, Searle X, Yeung C, Bogdan A, Greszler S, Singh A, Fan Y, Swensen AM, Vortherms T, Balut C, Jia Y, Desino K, Gao W, Yong H, Tse C, Kym P.: Discovery of 4-[(2R,4R)-4-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic Acid (ABBV/GLPG-2222), a Potent Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Corrector for the Treatment of Cystic Fibrosis. J Med Chem, Volume 61 (4), 2018;PAMPA;0.0000003019951720402019
MM474260;MM474260;Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl;HKIVCPFWGABZSS-UHFFFAOYSA-N;609.51;7.66;118394929;CHEMBL4066379;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-5.64;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0000022908676527677747
MM473377;MM473377;Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6ncccc65)cc4Cl)C3)ncc(Cl)c12;RPLIFPNYAMSMJY-GFCCVEGCSA-N;509.36;3.85;118456931;CHEMBL4066380;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.51;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000003090295432513592
MM473401;MM473401;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CC4CCCC(C4)C3)CC2)c(C)o1;FWSMURFWIPUJLE-UHFFFAOYSA-N;478.68;4.8;72193940;CHEMBL4067984;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.48;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0003311311214825911
MM474249;MM474249;CN1CCN(CCOC(=O)N(Cc2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccccc2)CC1;;534.06;4.2;135184698;CHEMBL4068211;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.17;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000006760829753919819
MM473400;MM473400;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3C(C)CCCC3C)CC2)c(C)o1;UFPFVIAHDVNPIL-SZPZYZBQSA-N;466.67;4.94;71563367;CHEMBL4068339;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-4.26;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00005495408738576248
MM473415;MM473415;CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2;ZZSDIMNEAFZMHM-UHFFFAOYSA-N;491.52;3.99;118138005;CHEMBL4068431;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.05;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.00000891250938133746
MM473382;MM473382;Cn1ncn(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)c1=O;XRSYEDBIHQMIFZ-SNVBAGLBSA-N;489.32;2;118456920;CHEMBL4069082;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-4.99;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000010232929922807536
MM474271;MM474271;COc1c(C#Cc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;SNFDKUMADRJBAK-UHFFFAOYSA-N;469.56;3.21;67066462;CHEMBL4069243;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.08;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.0000008317637711026709
MM474257;MM474257;CCC(CN1CCN(C)CC1)OC(=O)N(c1cccc(Br)c1)c1nc(SC)nc2c1cnn2CC(C)c1ccccc1;;652.66;6.42;135202931;CHEMBL4069584;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.84;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000001445439770745928
MM474578;MM474578;CS(=O)(=O)N1CCCC(c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1;WSTBNDDBNXWHQU-ZDUSSCGKSA-N;431.54;2.92;137639535;CHEMBL4069884;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4001913/target=_blank>CHEMBL4001913</a>;;-4.8;Keung W, Boloor A, Brown J, Kiryanov A, Gangloff A, Lawson JD, Skene R, Hoffman I, Atienza J, Kahana J, De Jong R, Farrell P, Balakrishna D, Halkowycz P.: Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.00001584893192461114
MM473395;MM473395;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)c(C)o1;MRHJNIMUABLZHR-NHCUHLMSSA-N;466.67;4.65;71307912;CHEMBL4070307;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.26;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0005495408738576248
MM473372;MM473372;COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C;VXUGWYDIMOVOBL-YJBOKZPZSA-N;492.5;2.03;137638485;CHEMBL4070544;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011436/target=_blank>CHEMBL4011436</a>;;-5.57;Qiu Z, Lin X, Zhang W, Zhou M, Guo L, Kocer B, Wu G, Zhang Z, Liu H, Shi H, Kou B, Hu T, Hu Y, Huang M, Yan SF, Xu Z, Zhou Z, Qin N, Wang YF, Ren S, Qiu H, Zhang Y, Zhang Y, Wu X, Sun K, Zhong S, Xie J, Ottaviani G, Zhou Y, Zhu L, Tian X, Shi L, Shen F, Mao Y, Zhou X, Gao L, Young JAT, Wu JZ, Yang G, Mayweg AV, Shen HC, Tang G, Zhu W.: Discovery and Pre-Clinical Characterization of Third-Generation 4-H Heteroaryldihydropyrimidine (HAP) Analogues as Hepatitis B Virus (HBV) Capsid Inhibitors. J Med Chem, Volume 60 (8), 2017;PAMPA;0.0000026915348039269138
MM472779;MM472779;Cn1cncc1C=Cc1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1;GHMAAMUCRPDVSB-BJMVGYQFSA-N;439.53;5.76;118184749;CHEMBL4070586;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.8;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00001584893192461114
MM474276;MM474276;COc1c(C(=O)N(C)c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;FMCZNSNFBLYZOX-UHFFFAOYSA-N;502.59;3.09;42599815;CHEMBL4070770;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.6;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00000025118864315095823
MM474589;MM474589;COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2n1;HBJVPIPPULFYOI-UHFFFAOYSA-N;351.41;3.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.29;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.00005128613839913648
MM474602;MM474602;N#CC1(NC(=O)C(Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1;MRUBACKMRWNERJ-SFHVURJKSA-N;487.32;3.23;135285657;CHEMBL4073014;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-5.97;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.000001071519305237607
MM473409;MM473409;CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2;ZZIGYCDFBKLWSO-UHFFFAOYSA-N;488.99;4.97;118137759;CHEMBL4073279;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.66;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.0000021877616239495517
MM474582;MM474582;Cc1cc(C#N)ccc1-c1cc(N)cc2ncnn12;DAEJAOGCSBFGTO-UHFFFAOYSA-N;249.28;2.16;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017311/target=_blank>CHEMBL4017311</a>;;-5.23;Ahmed S, Ayscough A, Barker GR, Canning HE, Davenport R, Downham R, Harrison D, Jenkins K, Kinsella N, Livermore DG, Wright S, Ivetac AD, Skene R, Wilkens SJ, Webster NA, Hendrick AG.: 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J Med Chem, Volume 60 (13), 2017;PAMPA;0.000005888436553555884
MM474264;MM474264;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl;OTFAIFQJDQCNJT-UHFFFAOYSA-N;712.68;8.83;118406955;CHEMBL4073496;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-4.68;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.00002089296130854041
MM472774;MM472774;CC1(c2ccc(CCC(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;OUDAHHPZBOGICF-UHFFFAOYSA-N;405.47;4.87;118166788;CHEMBL4074375;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.4;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.000039810717055349695
MM473768;MM473768;CN1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;KPXYCCGYCRCUCJ-UHFFFAOYSA-N;360.39;2.11;135446290;CHEMBL407451;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-6.15;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000007079457843841374
MM473393;MM473393;O=C(NC1CC1)c1cccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)c1;XSVZLSNCQIYEGH-UHFFFAOYSA-N;525.61;5.89;53492818;CHEMBL4074883;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4038065/target=_blank>CHEMBL4038065</a>;;-6.82;Roberts RS, Sevilla S, Ferrer M, Taltavull J, HernĂˇndez B, Segarra V, GrĂ cia J, Lehner MD, GavaldĂ  A, AndrĂ©s M, Cabedo J, Vilella D, Eichhorn P, Calama E, Carcasona C, Miralpeix M.: 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships. J Med Chem, Volume 61 (6), 2018;PAMPA;0.00000015135612484362072
MM473374;MM473374;Cn1cc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cnc1=O;CCIDOUGFKDXCLD-CYBMUJFWSA-N;500.35;2.88;118457044;CHEMBL4074983;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-6.15;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.0000007079457843841374
MM473366;MM473366;CN(C)C1CN(Cc2c(F)cccc2Br)CC1c1cn(C)c2ccccc12;ZNFRUVZPVKADAA-VGSWGCGISA-N;430.37;4.61;124220776;CHEMBL4075197;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4007113/target=_blank>CHEMBL4007113</a>;;-6;Curtin ML, Pliushchev MA, Li HQ, Torrent M, Dietrich JD, Jakob CG, Zhu H, Zhao H, Wang Y, Ji Z, Clark RF, Sarris KA, Selvaraju S, Shaw B, Algire MA, He Y, Richardson PL, Sweis RF, Sun C, Chiang GG, Michaelides MR.: SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg Med Chem Lett, Volume 27 (7), 2017;PAMPA;0.000001
MM473411;MM473411;CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2;RTAFIPPKROYDAD-UHFFFAOYSA-N;473.98;5.01;118137913;CHEMBL4075567;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.12;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000007585775750291836
MM473413;MM473413;CCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2;DWSPVJWMVBWDOF-UHFFFAOYSA-N;474.97;4.4;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-4.82;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000015135612484362071
MM473414;MM473414;CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2;KDSKWYPIXDDXEG-UHFFFAOYSA-N;489.98;4.37;118137846;CHEMBL4075776;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.14;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000007244359600749906
MM474278;MM474278;COc1c(COc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;RBCHYRIESDBGCR-UHFFFAOYSA-N;475.57;3.39;58195094;CHEMBL4075912;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-5.13;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000007413102413009177
MM474261;MM474261;Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl;SWKNMXYCUSMXEK-UHFFFAOYSA-N;619.55;8.07;118394938;CHEMBL4076107;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-5.92;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0000012022644346174132
MM474583;MM474583;Cc1cc(C#N)ccc1-c1cccc2ncnn12;URBXKEHMAICHMQ-UHFFFAOYSA-N;234.26;2.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017311/target=_blank>CHEMBL4017311</a>;;-4.39;Ahmed S, Ayscough A, Barker GR, Canning HE, Davenport R, Downham R, Harrison D, Jenkins K, Kinsella N, Livermore DG, Wright S, Ivetac AD, Skene R, Wilkens SJ, Webster NA, Hendrick AG.: 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J Med Chem, Volume 60 (13), 2017;PAMPA;0.0000407380277804113
MM473371;MM473371;CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl;KSGFNWUBFOZLKL-YJBOKZPZSA-N;508.96;2.63;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011436/target=_blank>CHEMBL4011436</a>;;-5.48;Qiu Z, Lin X, Zhang W, Zhou M, Guo L, Kocer B, Wu G, Zhang Z, Liu H, Shi H, Kou B, Hu T, Hu Y, Huang M, Yan SF, Xu Z, Zhou Z, Qin N, Wang YF, Ren S, Qiu H, Zhang Y, Zhang Y, Wu X, Sun K, Zhong S, Xie J, Ottaviani G, Zhou Y, Zhu L, Tian X, Shi L, Shen F, Mao Y, Zhou X, Gao L, Young JAT, Wu JZ, Yang G, Mayweg AV, Shen HC, Tang G, Zhu W.: Discovery and Pre-Clinical Characterization of Third-Generation 4-H Heteroaryldihydropyrimidine (HAP) Analogues as Hepatitis B Virus (HBV) Capsid Inhibitors. J Med Chem, Volume 60 (8), 2017;PAMPA;0.0000033113112148259077
MM472786;MM472786;Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(C=CC(=O)O)cc2)cc1;VNCUOVJKXRLLAU-VGOFMYFVSA-N;399.49;5.12;118184807;CHEMBL4076649;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.0001
MM473416;MM473416;Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ncc(CS(C)(=O)=O)cc1-2;UOKIJOMSTWVTHP-UHFFFAOYSA-N;474.97;4.15;118137765;CHEMBL4077124;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-4.92;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000012022644346174132
MM474580;MM474580;S=P(S)(NCc1ccccc1)c1ccc(Oc2ccccc2)cc1;YZVIVAKGKDJJOP-UHFFFAOYSA-N;371.47;5.13;122186098;CHEMBL4078385;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003984/target=_blank>CHEMBL4003984</a>;;-5.72;Feng W, Novera W, Peh K, Neo D, Ramanujulu PM, Moore PK, Deng LW, Dymock BW.: Discovery of medium ring thiophosphorus based heterocycles as antiproliferative agents. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.0000019054607179632483
MM473361;MM473361;COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(C)cc3)c2c1;YBPDZWHPUWTGQL-UHFFFAOYSA-N;336.39;3.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003192/target=_blank>CHEMBL4003192</a>;;-4.94;Giacobbo BC, Pissinate K, Rodrigues-Junior V, Villela AD, Grams ES, Abbadi BL, Subtil FT, Sperotto N, Trindade RV, Back DF, Campos MM, Basso LA, Machado P, Santos DS.: New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000011481536214968817
MM473403;MM473403;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCCN3CC(C)CC(C)C3)CC2)c(C)o1;HRRLWWREWRTQPR-SZPZYZBQSA-N;480.7;5.04;137650838;CHEMBL4079236;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.54;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00028840315031266055
MM474254;MM474254;CN1CCN(CCOC(=O)N(c2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1;;598.93;5.09;121316139;CHEMBL4080000;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00001
MM473369;MM473369;CN(C)C1CN(C2CCc3cccc(F)c32)CC1c1cn(C)c2ccccc12;XAWMNFFOVCNWGF-OIBXWCBGSA-N;377.51;4.33;123132216;CHEMBL4080018;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4007113/target=_blank>CHEMBL4007113</a>;;-6;Curtin ML, Pliushchev MA, Li HQ, Torrent M, Dietrich JD, Jakob CG, Zhu H, Zhao H, Wang Y, Ji Z, Clark RF, Sarris KA, Selvaraju S, Shaw B, Algire MA, He Y, Richardson PL, Sweis RF, Sun C, Chiang GG, Michaelides MR.: SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg Med Chem Lett, Volume 27 (7), 2017;PAMPA;0.000001
MM473407;MM473407;Cc1cccc(-c2nc(CN3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)c(C)o2)c1;ITXSUUKLEMBCQO-SZPZYZBQSA-N;466.67;4.65;70789637;CHEMBL4080149;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.55;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0002818382931264455
MM474318;MM474318;CNC(=O)C(NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C;NWCGLZSPRJCLHZ-NRFANRHFSA-N;498.58;3.45;137646865;CHEMBL4080520;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158210/target=_blank>CHEMBL4158210</a>;;-5.62;Fuerst R, Yong Choi J, Knapinska AM, Smith L, Cameron MD, Ruiz C, Fields GB, Roush WR.: Development of matrix metalloproteinase-13 inhibitors - A structure-activity/structure-property relationship study. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.0000023988329190194897
MM474274;MM474274;COc1c(C2CC2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;HEKAVWSAFBOGOD-UHFFFAOYSA-N;485.61;4.08;25234772;CHEMBL4080903;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-5.55;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.000002818382931264455
MM474598;MM474598;N#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1;LWKXXMIGWXDPTM-INIZCTEOSA-N;519.87;2.73;129164701;CHEMBL4081213;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-6.35;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.0000004466835921509635
MM473398;MM473398;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C)(C)CC3)CC2)c(C)o1;KKACEYZSTCDBIG-UHFFFAOYSA-N;466.67;4.8;71563365;CHEMBL4081629;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.62;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000239883291901949
MM473418;MM473418;Cc1cn2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nc2c(C)n1;TVJPLGCKQZRBMI-UHFFFAOYSA-N;364.45;2.35;137647660;CHEMBL4081789;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4052074/target=_blank>CHEMBL4052074</a>;;-5.62;Pinard E, Green L, Reutlinger M, Weetall M, Naryshkin NA, Baird J, Chen KS, Paushkin SV, Metzger F, Ratni H.: Discovery of a Novel Class of Survival Motor Neuron 2 Splicing Modifiers for the Treatment of Spinal Muscular Atrophy. J Med Chem, Volume 60 (10), 2017;PAMPA;0.0000023988329190194897
MM474587;MM474587;Cc1cc(C)cc(NC(=O)COc2ccnc3ccccc23)c1;BKECZPGIXQEFOG-UHFFFAOYSA-N;306.37;3.87;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.34;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000045708818961487516
MM474581;MM474581;CC(=O)Nc1cc(-c2ccc(C#N)cc2C)n2ncnc2c1;SOADHZFGKVPPAW-UHFFFAOYSA-N;291.31;2.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017311/target=_blank>CHEMBL4017311</a>;;-5.54;Ahmed S, Ayscough A, Barker GR, Canning HE, Davenport R, Downham R, Harrison D, Jenkins K, Kinsella N, Livermore DG, Wright S, Ivetac AD, Skene R, Wilkens SJ, Webster NA, Hendrick AG.: 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J Med Chem, Volume 60 (13), 2017;PAMPA;0.000002884031503126606
MM473373;MM473373;Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12;ICXQHMRMBVPXKN-SNVBAGLBSA-N;459.3;2.7;137647928;CHEMBL4082857;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-6.15;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.0000007079457843841374
MM474269;MM474269;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl;HHCOJLNHWQAODR-UHFFFAOYSA-N;709.67;9.5;118406932;CHEMBL4082941;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-5.36;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.000004365158322401657
MM474584;MM474584;N#Cc1ccc(-c2cccc3ncnn23)cc1;DEYMFBHALUHGST-UHFFFAOYSA-N;220.24;2.27;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4017311/target=_blank>CHEMBL4017311</a>;;-4.61;Ahmed S, Ayscough A, Barker GR, Canning HE, Davenport R, Downham R, Harrison D, Jenkins K, Kinsella N, Livermore DG, Wright S, Ivetac AD, Skene R, Wilkens SJ, Webster NA, Hendrick AG.: 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J Med Chem, Volume 60 (13), 2017;PAMPA;0.000024547089156850286
MM474256;MM474256;CSc1nc(N(C(=O)OC(C)CN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1;;638.64;6.03;121305843;CHEMBL4084427;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.67;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000021379620895022326
MM474593;MM474593;Cc1cc(C)cc(NC(=O)Cn2ccc(=O)c3ccc(Cl)cc32)c1;QTFOFDPOIUPESS-UHFFFAOYSA-N;340.81;3.91;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.59;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000025703957827688645
MM473376;MM473376;Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5C(F)F)cc4Cl)C3)ncc(Cl)c12;NIYMWAUKEZOKLD-SECBINFHSA-N;509.3;3.64;118456915;CHEMBL4085239;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.57;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.0000026915348039269138
MM473368;MM473368;Cc1cccc(F)c1CN1CC(c2cn(C)c3ccccc23)C(N(C)C)C1;MJNFUMWCOKCILM-OFNKIYASSA-N;365.5;4.16;126962003;CHEMBL4085428;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4007113/target=_blank>CHEMBL4007113</a>;;-6;Curtin ML, Pliushchev MA, Li HQ, Torrent M, Dietrich JD, Jakob CG, Zhu H, Zhao H, Wang Y, Ji Z, Clark RF, Sarris KA, Selvaraju S, Shaw B, Algire MA, He Y, Richardson PL, Sweis RF, Sun C, Chiang GG, Michaelides MR.: SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg Med Chem Lett, Volume 27 (7), 2017;PAMPA;0.000001
MM473390;MM473390;COc1ccc2c(c1)OC(c1cccc(C(=O)O)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1;LSBRKYXIZOVMPC-IFMALSPDSA-N;523.49;5.13;121301099;CHEMBL4085871;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4022900/target=_blank>CHEMBL4022900</a>;;-4.84;Wang X, Liu B, Searle X, Yeung C, Bogdan A, Greszler S, Singh A, Fan Y, Swensen AM, Vortherms T, Balut C, Jia Y, Desino K, Gao W, Yong H, Tse C, Kym P.: Discovery of 4-[(2R,4R)-4-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic Acid (ABBV/GLPG-2222), a Potent Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Corrector for the Treatment of Cystic Fibrosis. J Med Chem, Volume 61 (4), 2018;PAMPA;0.00001445439770745928
MM474623;MM474623;NCC=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;362.52;2.99;137641749;CHEMBL4086147;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.08;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00008317637711026709
MM474623;MM474623;NCC=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;362.52;2.99;137641749;CHEMBL4086147;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-4.59;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000025703957827688645
MM472781;MM472781;CCCc1nnc(C=Cc2ccc(C3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)o1;DEVIXBKKIXIWRM-FRKPEAEDSA-N;469.56;6.36;118166693;CHEMBL4086181;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.6;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.000025118864315095822
MM474280;MM474280;Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C;OFWWWKWUCDUISA-UHFFFAOYSA-N;429.48;3.06;122705990;CHEMBL4086276;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4052887/target=_blank>CHEMBL4052887</a>;;-7.1;Teuscher KB, Zhang M, Ji H.: A Versatile Method to Determine the Cellular Bioavailability of Small-Molecule Inhibitors. J Med Chem, Volume 60 (1), 2017;PAMPA;0.00000007943282347242822
MM474265;MM474265;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl;BDINUPBROUJUMH-UHFFFAOYSA-N;712.68;8.83;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-4.89;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.000012882495516931348
MM473599;MM473599;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1;MXZRHPHRSQJCML-UHFFFAOYSA-N;377.41;4.49;3848011;CHEMBL4086524;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-3.17;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0006760829753919819
MM473362;MM473362;CCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1;LGSYHXLETJBVDD-UHFFFAOYSA-N;364.45;4.52;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003192/target=_blank>CHEMBL4003192</a>;;-5.89;Giacobbo BC, Pissinate K, Rodrigues-Junior V, Villela AD, Grams ES, Abbadi BL, Subtil FT, Sperotto N, Trindade RV, Back DF, Campos MM, Basso LA, Machado P, Santos DS.: New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000001288249551693135
MM473378;MM473378;Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6ccccc65)cc4Cl)C3)ncc(Cl)c12;ABEOONNPOGQYDK-CYBMUJFWSA-N;508.37;4.46;118456946;CHEMBL4087720;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.48;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.0000033113112148259077
MM474252;MM474252;CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1;;744.16;5.52;121316022;CHEMBL4087882;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.67;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000021379620895022326
MM473417;MM473417;Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2;VQUNBKUXJFPQGY-UHFFFAOYSA-N;473.98;4.76;118137892;CHEMBL4089651;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.04;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000009120108393559096
MM473824;MM473824;CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1;LKJPYSCBVHEWIU-UHFFFAOYSA-N;430.38;2.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291553/target=_blank>CHEMBL1291553</a>;;-4.6;Yoshino H, Sato H, Shiraishi T, Tachibana K, Emura T, Honma A, Ishikura N, Tsunenari T, Watanabe M, Nishimoto A, Nakamura R, Nakagawa T, Ohta M, Takata N, Furumoto K, Kimura K, Kawata H.: Design and synthesis of an androgen receptor pure antagonist (CH5137291) for the treatment of castration-resistant prostate cancer. Bioorg Med Chem, Volume 18 (23), 2010;PAMPA;0.000025118864315095822
MM474255;MM474255;CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1;;600.58;5.7;121316023;CHEMBL4090317;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.31;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000004897788193684467
MM474592;MM474592;COc1ccc2c(c1)c(=O)ccn2CC(=O)Nc1cc(C)cc(C)c1;YTRZPZCTRHJQQJ-UHFFFAOYSA-N;336.39;3.27;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.72;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000019054607179632484
MM473396;MM473396;CCC1CC(CC)CN(CCCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)C1;PLQAAWLLFZWOAD-PLQXJYEYSA-N;494.72;5.43;71768513;CHEMBL4091236;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-2.9;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0012589254117941675
MM474267;MM474267;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4ccn(C)c24)C3=O)cc(C)c1Cl;BEMIPHFYAIZMHC-UHFFFAOYSA-N;712.68;8.83;137654155;CHEMBL4091647;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-5.32;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.00000478630092322638
MM474585;MM474585;CC1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1C;HNKLUXSZXIDIAN-NWDGAFQWSA-N;458.44;3.79;137653443;CHEMBL4091875;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4024927/target=_blank>CHEMBL4024927</a>;;-4.18;Marcoux D, Qin LY, Ruan Z, Shi Q, Ruan Q, Weigelt C, Qiu H, Schieven G, Hynes J, Bhide R, Poss M, Tino J.: Identification of highly potent and selective PI3KÎ´ inhibitors. Bioorg Med Chem Lett, Volume 27 (13), 2017;PAMPA;0.00006606934480075965
MM473392;MM473392;COc1cccc(Nc2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)nc3c2C(=O)NCC3)c1;CCHBMYVOWFLKLD-UHFFFAOYSA-N;465.51;5.15;53493994;CHEMBL4092158;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4038065/target=_blank>CHEMBL4038065</a>;;-5.46;Roberts RS, Sevilla S, Ferrer M, Taltavull J, HernĂˇndez B, Segarra V, GrĂ cia J, Lehner MD, GavaldĂ  A, AndrĂ©s M, Cabedo J, Vilella D, Eichhorn P, Calama E, Carcasona C, Miralpeix M.: 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships. J Med Chem, Volume 61 (6), 2018;PAMPA;0.000003467368504525317
MM474270;MM474270;COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;OQFYZQSEUGUAKQ-RMKNXTFCSA-N;471.58;3.98;25234639;CHEMBL4092609;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.04;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.0000009120108393559096
MM474277;MM474277;COc1c(CNc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;WATVRHVGYOGMIX-UHFFFAOYSA-N;474.58;3.42;67066610;CHEMBL4092727;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.39;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.00000040738027780411303
MM473375;MM473375;Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc(CCO)c5)cc4Cl)C3)ncc(Cl)c12;BGGBGEFMFFHNBU-CYBMUJFWSA-N;502.36;2.84;118457019;CHEMBL4092982;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.8;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000001584893192461114
MM472777;MM472777;CC1(c2ccc(C=CC(=O)NCCC(F)(F)F)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;IIMNFQHZEPVMPJ-YIXHJXPBSA-N;498.52;5.94;118184699;CHEMBL4093373;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.1;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00007943282347242822
MM474599;MM474599;Cn1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1;MRUMLWFTDYVUFL-LBPRGKRZSA-N;456.81;1.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4049106/target=_blank>CHEMBL4049106</a>;;-6.92;Giroud M, Kuhn B, Saint-Auret S, Kuratli C, Martin RE, Schuler F, Diederich F, Kaiser M, Brun R, Schirmeister T, Haap W.: 2 H-1,2,3-Triazole-Based Dipeptidyl Nitriles: Potent, Selective, and Trypanocidal Rhodesain Inhibitors by Structure-Based Design. J Med Chem, Volume 61 (8), 2018;PAMPA;0.00000012022644346174132
MM473388;MM473388;COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1;KDOQEEMQPHIANX-NFBKMPQASA-N;539.53;5.45;121301295;CHEMBL4093612;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4022900/target=_blank>CHEMBL4022900</a>;;-6.25;Wang X, Liu B, Searle X, Yeung C, Bogdan A, Greszler S, Singh A, Fan Y, Swensen AM, Vortherms T, Balut C, Jia Y, Desino K, Gao W, Yong H, Tse C, Kym P.: Discovery of 4-[(2R,4R)-4-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic Acid (ABBV/GLPG-2222), a Potent Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Corrector for the Treatment of Cystic Fibrosis. J Med Chem, Volume 61 (4), 2018;PAMPA;0.000000562341325190349
MM474579;MM474579;CS(=O)(=O)N1CCOC(c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1;WWTNLDQWEKRXNB-IBGZPJMESA-N;518.62;1.96;124037112;CHEMBL4094158;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4001913/target=_blank>CHEMBL4001913</a>;;-4.74;Keung W, Boloor A, Brown J, Kiryanov A, Gangloff A, Lawson JD, Skene R, Hoffman I, Atienza J, Kahana J, De Jong R, Farrell P, Balakrishna D, Halkowycz P.: Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate. Bioorg Med Chem Lett, Volume 27 (4), 2017;PAMPA;0.000018197008586099827
MM473389;MM473389;O=C(NC1CC(c2cccc(CO)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1;DGNDJPPKJOAWAC-GWQXNCQPSA-N;479.48;4.91;121301194;CHEMBL4094248;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4022900/target=_blank>CHEMBL4022900</a>;;-5.94;Wang X, Liu B, Searle X, Yeung C, Bogdan A, Greszler S, Singh A, Fan Y, Swensen AM, Vortherms T, Balut C, Jia Y, Desino K, Gao W, Yong H, Tse C, Kym P.: Discovery of 4-[(2R,4R)-4-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic Acid (ABBV/GLPG-2222), a Potent Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) Corrector for the Treatment of Cystic Fibrosis. J Med Chem, Volume 61 (4), 2018;PAMPA;0.0000011481536214968817
MM473363;MM473363;CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1;CIKXYXJJBOWGQD-UHFFFAOYSA-N;392.5;5.3;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003192/target=_blank>CHEMBL4003192</a>;;-5.77;Giacobbo BC, Pissinate K, Rodrigues-Junior V, Villela AD, Grams ES, Abbadi BL, Subtil FT, Sperotto N, Trindade RV, Back DF, Campos MM, Basso LA, Machado P, Santos DS.: New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000001698243652461746
MM473410;MM473410;CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCCc1cc(Cl)ccc1O2;OXEPSQPFKZWCSV-UHFFFAOYSA-N;503.02;5.36;118137820;CHEMBL4094644;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-6.05;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.0000008912509381337459
MM474262;MM474262;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl;OUZJAEBUIMKQNH-UHFFFAOYSA-N;673.64;8.34;118406879;CHEMBL4094779;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-3.84;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0001445439770745928
MM473360;MM473360;COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(C)c(C)c3)c2c1;JOCYDTIBUFTHTA-UHFFFAOYSA-N;350.42;4.19;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003192/target=_blank>CHEMBL4003192</a>;;-5.23;Giacobbo BC, Pissinate K, Rodrigues-Junior V, Villela AD, Grams ES, Abbadi BL, Subtil FT, Sperotto N, Trindade RV, Back DF, Campos MM, Basso LA, Machado P, Santos DS.: New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000005888436553555884
MM473379;MM473379;Cn1cc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)ccc1=O;JQBSDZXMCJAJKM-CQSZACIVSA-N;499.36;3.49;137653817;CHEMBL4095415;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.19;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000006456542290346549
MM474250;MM474250;CN1CCN(CCOC(=O)N(Cc2ccccc2Cl)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1;;647.41;5.61;121316101;CHEMBL4095582;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.62;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000023988329190194897
MM473367;MM473367;CN(C)C1CN(Cc2c(F)cccc2Cl)CC1c1cn(C)c2ccccc12;SGJDIPHHTWORQM-VGSWGCGISA-N;385.91;4.5;137655015;CHEMBL4095605;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4007113/target=_blank>CHEMBL4007113</a>;;-6;Curtin ML, Pliushchev MA, Li HQ, Torrent M, Dietrich JD, Jakob CG, Zhu H, Zhao H, Wang Y, Ji Z, Clark RF, Sarris KA, Selvaraju S, Shaw B, Algire MA, He Y, Richardson PL, Sweis RF, Sun C, Chiang GG, Michaelides MR.: SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg Med Chem Lett, Volume 27 (7), 2017;PAMPA;0.000001
MM473404;MM473404;CCCN(CCC)CCNC(=O)C1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1;DKIVYPAUNSOQKJ-UHFFFAOYSA-N;440.63;4.41;60182361;CHEMBL4095739;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.04;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0009120108393559096
MM474622;MM474622;NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21;;362.52;2.99;;CHEMBL4096305;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.24;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000057543993733715664
MM474622;MM474622;NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21;;362.52;2.99;;CHEMBL4096305;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-5.41;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000003890451449942805
MM473380;MM473380;Cc1ncn(-c2ccc(C(=O)NC3C4CCC3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1;PQCRELQHENQSGP-RQUSPXKASA-N;484.35;3.82;137655944;CHEMBL4096341;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.19;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000006456542290346549
MM472787;MM472787;CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1;AUKQNHDSDFEBNH-UHFFFAOYSA-N;289.4;3.48;67512098;CHEMBL4096839;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4056651/target=_blank>CHEMBL4056651</a>;;-5.12;Noncovich A, Priest C, Ung J, Patron AP, Servant G, Brust P, Servant N, Faber N, Liu H, Gonsalves NS, Ditschun TL.: Discovery and development of a novel class of phenoxyacetyl amides as highly potent TRPM8 agonists for use as cooling agents. Bioorg Med Chem Lett, Volume 27 (16), 2017;PAMPA;0.000007585775750291836
MM474253;MM474253;CSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(CC(Cl)c3ccccc3)c2n1;;594.19;4.96;121316091;CHEMBL4098025;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-6.07;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0000008511380382023759
MM473397;MM473397;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCC(C(C)C)CC3)CC2)c(C)o1;HWFAQTCAZQTURK-UHFFFAOYSA-N;480.7;5.04;71307911;CHEMBL4098131;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.4;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.00039810717055349735
MM474590;MM474590;COc1ccc2nc(C)nc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1;WMNNLXLWKSYDQY-UHFFFAOYSA-N;351.41;3.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.43;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.00003715352290971728
MM474275;MM474275;COc1c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C;TWBYUOROLUMUTB-UHFFFAOYSA-N;488.57;3.06;42600062;CHEMBL4098935;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4028508/target=_blank>CHEMBL4028508</a>;;-6.66;Randolph JT, Krueger AC, Donner PL, Pratt JK, Liu D, Motter CE, Rockway TW, Tufano MD, Wagner R, Lim HB, Beyer JM, Mondal R, Panchal NS, Colletti L, Liu Y, Koev G, Kati WM, Hernandez LE, Beno DWA, Longenecker KL, Stewart KD, Dumas EO, Molla A, Maring CJ.: Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem, Volume 61 (3), 2018;PAMPA;0.0000002187761623949552
MM473412;MM473412;CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2;BYFSQAHWOPJWRA-UHFFFAOYSA-N;490.53;4.6;118137789;CHEMBL4099010;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4051120/target=_blank>CHEMBL4051120</a>;;-5.17;Wang L, Pratt JK, Soltwedel T, Sheppard GS, Fidanze SD, Liu D, Hasvold LA, Mantei RA, Holms JH, McClellan WJ, Wendt MD, Wada C, Frey R, Hansen TM, Hubbard R, Park CH, Li L, Magoc TJ, Albert DH, Lin X, Warder SE, Kovar P, Huang X, Wilcox D, Wang R, Rajaraman G, Petros AM, Hutchins CW, Panchal SC, Sun C, Elmore SW, Shen Y, Kati WM, McDaniel KF.: Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors. J Med Chem, Volume 60 (9), 2017;PAMPA;0.000006760829753919819
MM472784;MM472784;CC1(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1;UMFRQAXNRHZJGG-KPKJPENVSA-N;403.45;4.96;118184849;CHEMBL4100053;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.3;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00005011872336272725
MM472775;MM472775;CNC(=O)C=Cc1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1;OKYJZTJSOYPGON-LHHJGKSTSA-N;416.5;4.62;118166740;CHEMBL4101120;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.3;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00005011872336272725
MM472785;MM472785;CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(C=CC(=O)O)cc2)cc1;HKXVKUOGCLJVEZ-GIDUJCDVSA-N;427.54;5.94;118166622;CHEMBL4101697;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.1;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00007943282347242822
MM473381;MM473381;Nc1noc2c(N3CCC(NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12;TUNLMVOWHTWZFQ-CYBMUJFWSA-N;470.32;3.58;118457021;CHEMBL4101793;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4018087/target=_blank>CHEMBL4018087</a>;;-5.03;Sakurada I, Endo T, Hikita K, Hirabayashi T, Hosaka Y, Kato Y, Maeda Y, Matsumoto S, Mizuno T, Nagasue H, Nishimura T, Shimada S, Shinozaki M, Taguchi K, Takeuchi K, Yokoyama T, Hruza A, Reichert P, Zhang T, Wood HB, Nakao K, Furusako S.: Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors. Bioorg Med Chem Lett, Volume 27 (11), 2017;PAMPA;0.000009332543007969906
MM474268;MM474268;Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4cccnc24)C3=O)cc(C)c1Cl;QEACFIZDFCDWRW-UHFFFAOYSA-N;710.66;8.89;118406985;CHEMBL4101866;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4023197/target=_blank>CHEMBL4023197</a>;;-3.91;Shaw S, Bian Z, Zhao B, Tarr JC, Veerasamy N, Jeon KO, Belmar J, Arnold AL, Fogarty SA, Perry E, Sensintaffar JL, Camper DV, Rossanese OW, Lee T, Olejniczak ET, Fesik SW.: Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem, Volume 61 (6), 2018;PAMPA;0.0001230268770812381
MM474594;MM474594;Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1;YZMIDTZJJQYTOU-UHFFFAOYSA-N;307.35;2.65;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4042140/target=_blank>CHEMBL4042140</a>;;-4.22;Pitta E, Balabon O, Rogacki MK, GĂłmez J, Cunningham F, Joosens J, Augustyns K, van der Veken P, Bates R.: Differential characterization using readily accessible NMR experiments of novel N- and O-alkylated quinolin-4-ol, 1,5-naphthyridin-4-ol and quinazolin-4-ol derivatives with antimycobacterial activity. Eur J Med Chem, Volume 125, 2017;PAMPA;0.000060255958607435806
MM473394;MM473394;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1;MRHJNIMUABLZHR-OYRHEFFESA-N;466.67;4.65;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.31;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.0004897788193684461
MM473402;MM473402;Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCN3CC(C)CC(C)C3)CC2)c(C)o1;ZHMMOUICWIIUEV-BGYRXZFFSA-N;452.64;4.26;70789918;CHEMBL4103491;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4039805/target=_blank>CHEMBL4039805</a>;;-3.15;He S, Li K, Lin B, Hu Z, Xiao J, Hu X, Wang AQ, Xu X, Ferrer M, Southall N, Zheng W, AubĂ© J, Schoenen FJ, Marugan JJ, Liang TJ, Frankowski KJ.: Development of an Aryloxazole Class of Hepatitis C Virus Inhibitors Targeting the Entry Stage of the Viral Replication Cycle. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000707945784384138
MM472778;MM472778;CC1(c2ccc(C=Cc3cnc[nH]3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;UQIDNBSEVKFIRB-RUDMXATFSA-N;425.51;5.75;118184751;CHEMBL4103564;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.8;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.00001584893192461114
MM472782;MM472782;CC1(c2ccc(C=Cc3nnc(CO)o3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1;JAWIDLAPCJNQSQ-YIXHJXPBSA-N;457.51;4.9;118184720;CHEMBL4104400;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4011153/target=_blank>CHEMBL4011153</a>;;-4.6;Burks HE, Abrams T, Kirby CA, Baird J, Fekete A, Hamann LG, Kim S, Lombardo F, Loo A, Lubicka D, Macchi K, McDonnell DP, Mishina Y, Norris JD, Nunez J, Saran C, Sun Y, Thomsen NM, Wang C, Wang J, Peukert S.: Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERÎ±+ Breast Cancer. J Med Chem, Volume 60 (7), 2017;PAMPA;0.000025118864315095822
MM473359;MM473359;COc1ccc2nc(C)cc(OCC(=O)Nc3ccc4c(c3)CCC4)c2c1;CKUSRNPVQNVNBP-UHFFFAOYSA-N;362.43;4.06;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4003192/target=_blank>CHEMBL4003192</a>;;-4.88;Giacobbo BC, Pissinate K, Rodrigues-Junior V, Villela AD, Grams ES, Abbadi BL, Subtil FT, Sperotto N, Trindade RV, Back DF, Campos MM, Basso LA, Machado P, Santos DS.: New insights into the SAR and drug combination synergy of 2-(quinolin-4-yloxy)acetamides against Mycobacterium tuberculosis. Eur J Med Chem, Volume 126, 2017;PAMPA;0.000013182567385564074
MM473915;MM473915;ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1;;363.85;4.42;11222252;CHEMBL411043;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2073061/target=_blank>CHEMBL2073061</a>;;-4.95;Radi M, Evensen L, Dreassi E, Zamperini C, Caporicci M, Falchi F, Musumeci F, Schenone S, Lorens JB, Botta M.: A combined targeted/phenotypic approach for the identification of new antiangiogenics agents active on a zebrafish model: from in silico screening to cyclodextrin formulation. Bioorg Med Chem Lett, Volume 22 (17), 2012;PAMPA;0.00001122018454301963
MM473915;MM473915;ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1;;363.85;4.42;11222252;CHEMBL411043;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-4.96;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000010964781961431852
MM473822;MM473822;CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3C(CC1C4)O2;CSOMAHTTWTVBFL-OFBLZTNGSA-N;441.48;3.23;6857724;CHEMBL411278;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3997472/target=_blank>CHEMBL3997472</a>;;-6.89;Dong LB, Rudolf JD, Lin L, Ruiz C, Cameron MD, Shen B.: In vivo instability of platensimycin and platencin: Synthesis and biological evaluation of urea- and carbamate-platensimycin. Bioorg Med Chem, Volume 25 (6), 2017;PAMPA;0.00000012882495516931348
MM473463;MM473463;CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1;XCLPBILTRRWOIL-UHFFFAOYSA-N;352.32;2.87;134492522;CHEMBL4126661;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-4.89;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000012882495516931348
MM473456;MM473456;CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1;ASSXNRYAUYXUGB-UHFFFAOYSA-N;390.37;3.96;134492521;CHEMBL4127020;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-7;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.0000001
MM473460;MM473460;CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)nc1;IAFXYBQUVZBTAG-UHFFFAOYSA-N;351.33;3.47;145961289;CHEMBL4127735;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-5.1;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000007943282347242822
MM473461;MM473461;CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)cn1;BDILQALLYCHDBI-UHFFFAOYSA-N;352.32;2.87;145960671;CHEMBL4127894;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-4.74;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000018197008586099827
MM473458;MM473458;CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2o1;PLKUOGQAYYNHLT-UHFFFAOYSA-N;324.34;2.6;145962427;CHEMBL4128972;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-6.15;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.0000007079457843841374
MM473459;MM473459;CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)cn1;LKTXDGRWJDTGPL-UHFFFAOYSA-N;351.33;3.47;145962011;CHEMBL4129134;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-4.92;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000012022644346174132
MM473462;MM473462;CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1;WTZJBEDUYUCGGN-UHFFFAOYSA-N;336.32;2.85;145960971;CHEMBL4129930;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-4.77;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.00001698243652461746
MM472803;MM472803;Nc1cccnc1N1CCC(C(=O)Nc2ccc(-n3nccn3)c(Cl)c2)CC1;DECWMEUVVFELTP-UHFFFAOYSA-N;397.87;2.75;145963310;CHEMBL4130251;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4122933/target=_blank>CHEMBL4122933</a>;;-4.4;Schlapbach A, Revesz L, Pissot Soldermann C, Zoller T, RĂ©gnier CH, Bornancin F, Radimerski T, Blank J, Schuffenhauer A, Renatus M, Erbel P, Melkko S, Heng R, Simic O, Endres R, Wartmann M, Quancard J.: N-aryl-piperidine-4-carboxamides as a novel class of potent inhibitors of MALT1 proteolytic activity. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000039810717055349695
MM473457;MM473457;CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2cc(C(F)(F)F)ccc2o1;ONXUVVDDBCZNTM-UHFFFAOYSA-N;391.35;4.22;145961194;CHEMBL4130288;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4123083/target=_blank>CHEMBL4123083</a>;;-5.15;Martin MW, Lee JY, Lancia DR, Ng PY, Han B, Thomason JR, Lynes MS, Marshall CG, Conti C, Collis A, Morales MA, Doshi K, Rudnitskaya A, Yao L, Zheng X.: Discovery of novel N-hydroxy-2-arylisoindoline-4-carboxamides as potent and selective inhibitors of HDAC11. Bioorg Med Chem Lett, Volume 28 (12), 2018;PAMPA;0.000007079457843841373
MM473468;MM473468;CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21;JVMZBPJCKHAIMJ-UHFFFAOYSA-N;481;2.93;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.56;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000002754228703338169
MM474624;MM474624;CC(=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21)CN;;376.55;3.38;145958111;CHEMBL4159607;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-5.96;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000001096478196143185
MM474624;MM474624;CC(=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21)CN;;376.55;3.38;145958111;CHEMBL4159607;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-6.4;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.0000003981071705534969
MM474314;MM474314;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccn3)cc21;FEKVOIYCAPBRPC-UHFFFAOYSA-N;375.38;4.04;145959379;CHEMBL4159720;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.66;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.0000021877616239495517
MM474306;MM474306;Cc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1;CUMFGWIRHJJSSZ-UHFFFAOYSA-N;403.44;4.65;68661986;CHEMBL4159849;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.76;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000017378008287493764
MM474614;MM474614;CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1;;492.66;5.44;118613646;CHEMBL4160008;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.62;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000023988329190194897
MM474321;MM474321;Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCO)c2c1;GVLXAEVMZNYKHZ-UHFFFAOYSA-N;365.45;4.04;145956387;CHEMBL4160231;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158586/target=_blank>CHEMBL4158586</a>;;-5.82;Zheng X, Liang C, Wang L, Wang B, Liu Y, Feng S, Wu JZ, Gao L, Feng L, Chen L, Guo T, Shen HC, Yun H.: Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors. J Med Chem, Volume 61 (22), 2018;PAMPA;0.0000015135612484362072
MM474631;MM474631;NC(=O)NCC=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;405.55;2.7;145959135;CHEMBL4160401;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.96;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000010964781961431852
MM474631;MM474631;NC(=O)NCC=CCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;405.55;2.7;145959135;CHEMBL4160401;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-5.89;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000001288249551693135
MM474637;MM474637;Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O;HDJBGURZVALLMD-KWQFAZJVSA-N;532.65;5.46;134813906;CHEMBL4160662;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151503/target=_blank>CHEMBL4151503</a>;;-4.56;Ito M, Tanaka T, Toita A, Uchiyama N, Kokubo H, Morishita N, Klein MG, Zou H, Murakami M, Kondo M, Sameshima T, Araki S, Endo S, Kawamoto T, Morin GB, Aparicio SA, Nakanishi A, Maezaki H, Imaeda Y.: Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem, Volume 61 (17), 2018;PAMPA;0.00002754228703338169
MM473466;MM473466;CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21;PXXRWCSUEXLSQD-UHFFFAOYSA-N;480.01;3.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.81;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000015488166189124828
MM474301;MM474301;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)nc21;SVZOKVCQNVFKPF-UHFFFAOYSA-N;427.82;4.83;145960168;CHEMBL4161332;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.59;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000025703957827688645
MM474628;MM474628;C/C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21;;394.54;3.68;;CHEMBL4161528;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.31;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00004897788193684466
MM474628;MM474628;C/C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21;;394.54;3.68;;CHEMBL4161528;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-5.3;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000005011872336272725
MM473471;MM473471;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12;CCEVTLUASIOTJJ-UHFFFAOYSA-N;433.92;2.66;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.62;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000023988329190194897
MM474636;MM474636;N[C@H]1CC[C@@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1;HMEWDDRNEULPCX-LWSSLDFYSA-N;390.58;3.75;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-6;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000001
MM474305;MM474305;Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c(C)c1;ATVMATMJVBIANN-UHFFFAOYSA-N;403.44;4.65;145960211;CHEMBL4162387;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.54;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000028840315031266056
MM474319;MM474319;NCCNc1cc(N2CCCc3ccccc3C2)nc2ccccc12;JUWZQBRMSFXSPH-UHFFFAOYSA-N;332.45;3.56;71255335;CHEMBL4162598;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158586/target=_blank>CHEMBL4158586</a>;;-6;Zheng X, Liang C, Wang L, Wang B, Liu Y, Feng S, Wu JZ, Gao L, Feng L, Chen L, Guo T, Shen HC, Yun H.: Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors. J Med Chem, Volume 61 (22), 2018;PAMPA;0.000001
MM474308;MM474308;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)CCC4)nc21;ZNQAYBXPYCPXSY-UHFFFAOYSA-N;415.45;4.53;145957036;CHEMBL4163093;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.5;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000031622776601683795
MM473490;MM473490;CNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O;LVVCZEJBVPEPGJ-SOKVYYICSA-N;489.58;2.96;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144320/target=_blank>CHEMBL4144320</a>;;-6.33;Michaelides MR, Kluge A, Patane M, Van Drie JH, Wang C, Hansen TM, Risi RM, Mantei R, Hertel C, Karukurichi K, Nesterov A, McElligott D, de Vries P, Langston JW, Cole PA, Marmorstein R, Liu H, Lasko L, Bromberg KD, Lai A, Kesicki EA.: Discovery of Spiro Oxazolidinediones as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases. ACS Med Chem Lett, Volume 9 (1), 2018;PAMPA;0.0000004677351412871981
MM472818;MM472818;CC(Oc1ncc(NC(=O)Cc2ccncc2)cc1Cl)c1ccccc1;IQFACHIXVNTGSA-AWEZNQCLSA-N;367.84;4.45;145960248;CHEMBL4163551;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4137938/target=_blank>CHEMBL4137938</a>;;-3.7;Carcache DA, Vulpetti A, Kallen J, Mattes H, Orain D, Stringer R, Vangrevelinghe E, Wolf RM, Kaupmann K, Ottl J, Dawson J, Cooke NG, Hoegenauer K, Billich A, Wagner J, Guntermann C, Hintermann S.: Optimizing a Weakly Binding Fragment into a Potent RORÎłt Inverse Agonist with Efficacy in an in Vivo Inflammation Model. J Med Chem, Volume 61 (15), 2018;PAMPA;0.00019952623149688788
MM474632;MM474632;NCC1CC1CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;376.55;3.07;145956824;CHEMBL4163770;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.89;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000012882495516931348
MM473470;MM473470;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12;ZHBRVCZEHASCGY-UHFFFAOYSA-N;419.89;2.27;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.46;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000003467368504525317
MM474625;MM474625;CC(=CCN)CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;376.55;3.38;145958296;CHEMBL4164075;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.6;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000025118864315095822
MM474625;MM474625;CC(=CCN)CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;376.55;3.38;145958296;CHEMBL4164075;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-5.08;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00000831763771102671
MM473137;MM473137;NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N;CJPRHIHRLZZAPV-SZMVWBNQSA-N;515.62;-2.4;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-5.63;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.0000023442288153199226
MM474299;MM474299;Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1;GEGLFSVXCSGSOB-UHFFFAOYSA-N;403.44;4.65;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.89;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000012882495516931348
MM474300;MM474300;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)cc21;QCDBYUFGXWPSLV-UHFFFAOYSA-N;426.83;5.44;25115504;CHEMBL4164753;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.41;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000038904514499428046
MM474630;MM474630;FC1(F)CCC(NCC=CCN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CC1;UOJYAHYPXYXUMQ-DKGWXTDUSA-N;480.65;5.2;135313963;CHEMBL4094123;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-5.89;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.000001288249551693135
MM474320;MM474320;Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1;MAEZLZJVRSSWHN-UHFFFAOYSA-N;396.52;2.71;71255164;CHEMBL4165392;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158586/target=_blank>CHEMBL4158586</a>;;-6.92;Zheng X, Liang C, Wang L, Wang B, Liu Y, Feng S, Wu JZ, Gao L, Feng L, Chen L, Guo T, Shen HC, Yun H.: Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors. J Med Chem, Volume 61 (22), 2018;PAMPA;0.00000012022644346174132
MM473476;MM473476;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(F)(F)F)c2cnccc12;FRIWQLZYNOSZMX-UHFFFAOYSA-N;457.87;3.84;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.55;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000002818382931264455
MM474303;MM474303;Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1;ADEWPQIVNWFIED-UHFFFAOYSA-N;389.41;4.35;68661514;CHEMBL4165832;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.9;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000012589254117941661
MM473489;MM473489;CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccccc2)C(C)C2CC2)C1=O;DREXABSQFKJHIP-CBZJRKILSA-N;490.56;3.39;118958021;CHEMBL4166626;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144320/target=_blank>CHEMBL4144320</a>;;-5.63;Michaelides MR, Kluge A, Patane M, Van Drie JH, Wang C, Hansen TM, Risi RM, Mantei R, Hertel C, Karukurichi K, Nesterov A, McElligott D, de Vries P, Langston JW, Cole PA, Marmorstein R, Liu H, Lasko L, Bromberg KD, Lai A, Kesicki EA.: Discovery of Spiro Oxazolidinediones as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases. ACS Med Chem Lett, Volume 9 (1), 2018;PAMPA;0.0000023442288153199226
MM474313;MM474313;Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)CCC4)cc21;ZMUIWKSDUAMTTO-UHFFFAOYSA-N;415.45;4.53;145955210;CHEMBL4166946;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.78;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000016595869074375598
MM474310;MM474310;Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc(Cl)c(F)c3)cc21;BHXRPIJAPPYOTD-UHFFFAOYSA-N;427.82;4.83;145954306;CHEMBL4167180;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.95;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.00001122018454301963
MM474635;MM474635;NCC1=C(CN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CCCC1;HCZHUJUTBCLSTK-FTJBHMTQSA-N;416.61;4.3;145954567;CHEMBL4167521;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-4.77;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00001698243652461746
MM473494;MM473494;Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc6[nH]ccc56)c34)n(-c3ccccc3)c(=O)c12;KHJNCYCXAKBENU-SFHVURJKSA-N;593.67;4.76;118433737;CHEMBL4167561;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158785/target=_blank>CHEMBL4158785</a>;;-6.7;Erra M, Taltavull J, Bernal FJ, Caturla JF, Carrascal M, PagĂ¨s L, Mir M, Espinosa S, GrĂ cia J, DomĂ­nguez M, SabatĂ© M, Paris S, Maldonado M, HernĂˇndez B, Bravo M, Calama E, Miralpeix M, Lehner MD, Calbet M.: Discovery of a Novel Inhaled PI3KÎ´ Inhibitor for the Treatment of Respiratory Diseases. J Med Chem, Volume 61 (21), 2018;PAMPA;0.00000019952623149688787
MM474307;MM474307;Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1C;IXIHCRICOXHXQT-UHFFFAOYSA-N;403.44;4.65;68661980;CHEMBL4167767;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.91;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.00001230268770812381
MM473464;MM473464;CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21;RVWSPSOEJVDDPF-UHFFFAOYSA-N;465.98;3.14;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.64;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000022908676527677747
MM474317;MM474317;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(Cl)ccn3)cc21;QTICEWFECZQHII-UHFFFAOYSA-N;409.83;4.69;145954620;CHEMBL4168900;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.99;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000010232929922807536
MM473475;MM473475;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)(F)F)c2cnccc12;IBCACDUJLGHIGJ-UHFFFAOYSA-N;487.89;3.2;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.37;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000004265795188015926
MM474627;MM474627;CC(CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21)=C(F)CN;MLQQKXMYXPIYTH-XXGJDRSASA-N;394.54;3.68;142416914;CHEMBL4169450;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.15;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00007079457843841373
MM473477;MM473477;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCC(F)(F)F)c2cnccc12;WCMRGMBGNDBJFG-UHFFFAOYSA-N;485.92;4.62;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-6.02;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000009549925860214369
MM474604;MM474604;COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;;478.64;5.18;118607432;CHEMBL4170114;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.89;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000001288249551693135
MM474604;MM474604;COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;;478.64;5.18;118607432;CHEMBL4170114;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4137468/target=_blank>CHEMBL4137468</a>;;-5.89;Rabal O, San JosĂ©-EnĂ©riz E, Agirre X, SĂˇnchez-Arias JA, Vilas-Zornoza A, Ugarte A, de Miguel I, Miranda E, Garate L, Fraga M, Santamarina P, Fernandez Perez R, OrdoĂ±ez R, SĂˇez E, Roa S, GarcĂ­a-Barchino MJ, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000001288249551693135
MM474315;MM474315;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)n3)cc21;YWSJFUQEEQUFAT-UHFFFAOYSA-N;409.83;4.69;145955603;CHEMBL4170351;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.12;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000007585775750291836
MM474633;MM474633;NC1CCC(CN(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CC1;GSKIEMCFCQSCTJ-KXMWUTRISA-N;404.6;3.99;142416967;CHEMBL4171643;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-5.92;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.0000012022644346174132
MM473465;MM473465;CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2ccccc21;BTQIICSIWXXENL-UHFFFAOYSA-N;431.54;2.49;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.31;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000004897788193684467
MM473472;MM473472;CC(C)(O)CCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21;ONOKYKSBUJAQHT-UHFFFAOYSA-N;447.95;3.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.62;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000023988329190194897
MM474639;MM474639;N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1;QQIVUNFCAOZJSD-KWQFAZJVSA-N;502.62;6.15;145952248;CHEMBL4172363;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151503/target=_blank>CHEMBL4151503</a>;;-4.55;Ito M, Tanaka T, Toita A, Uchiyama N, Kokubo H, Morishita N, Klein MG, Zou H, Murakami M, Kondo M, Sameshima T, Araki S, Endo S, Kawamoto T, Morin GB, Aparicio SA, Nakanishi A, Maezaki H, Imaeda Y.: Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem, Volume 61 (17), 2018;PAMPA;0.00002818382931264455
MM474304;MM474304;Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1F;JQXZOYWNDOHYKA-UHFFFAOYSA-N;407.4;4.49;68661925;CHEMBL4173064;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.83;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000014791083881682072
MM474638;MM474638;Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1;KHMZQQYEYPDOBI-FBSWEULCSA-N;505.63;5.49;145950134;CHEMBL4173254;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151503/target=_blank>CHEMBL4151503</a>;;-4.54;Ito M, Tanaka T, Toita A, Uchiyama N, Kokubo H, Morishita N, Klein MG, Zou H, Murakami M, Kondo M, Sameshima T, Araki S, Endo S, Kawamoto T, Morin GB, Aparicio SA, Nakanishi A, Maezaki H, Imaeda Y.: Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem, Volume 61 (17), 2018;PAMPA;0.000028840315031266056
MM473474;MM473474;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12;LQPNESYHCCMBLU-UHFFFAOYSA-N;449.92;1.9;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.51;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000003090295432513592
MM474309;MM474309;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCC4)nc21;ZECLUEQHECZEQQ-UHFFFAOYSA-N;417.42;3.97;145951025;CHEMBL4173802;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.04;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000009120108393559096
MM473469;MM473469;CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21;CKZJUYRQRNRQHH-UHFFFAOYSA-N;481.99;2.32;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.81;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000015488166189124828
MM474323;MM474323;Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1;BNHKKAWGNKMZHC-UHFFFAOYSA-N;406.51;3.77;145952123;CHEMBL4174690;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158586/target=_blank>CHEMBL4158586</a>;;-6.14;Zheng X, Liang C, Wang L, Wang B, Liu Y, Feng S, Wu JZ, Gao L, Feng L, Chen L, Guo T, Shen HC, Yun H.: Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors. J Med Chem, Volume 61 (22), 2018;PAMPA;0.0000007244359600749906
MM474640;MM474640;Cn1ccc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1=O;GXGRNWVRDQTYLG-KWQFAZJVSA-N;532.65;5.46;145949983;CHEMBL4174715;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151503/target=_blank>CHEMBL4151503</a>;;-4.61;Ito M, Tanaka T, Toita A, Uchiyama N, Kokubo H, Morishita N, Klein MG, Zou H, Murakami M, Kondo M, Sameshima T, Araki S, Endo S, Kawamoto T, Morin GB, Aparicio SA, Nakanishi A, Maezaki H, Imaeda Y.: Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem, Volume 61 (17), 2018;PAMPA;0.000024547089156850286
MM474626;MM474626;C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(\F)CN;;394.54;3.68;;CHEMBL4174727;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.26;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00005495408738576248
MM474626;MM474626;C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(\F)CN;;394.54;3.68;;CHEMBL4174727;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-4.55;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00002818382931264455
MM474312;MM474312;Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)OCC4)cc21;HGLUSLQAEOTCFZ-UHFFFAOYSA-N;417.42;3.97;145951689;CHEMBL4174837;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.44;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.0000036307805477010103
MM474634;MM474634;NC1CCC(N(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CC1;;390.58;3.75;142416884;CHEMBL4175088;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-5.43;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.0000037153522909717276
MM474634;MM474634;NC1CCC(N(CC2Cc3ccccc3CN2)C2CCCc3cccnc32)CC1;;390.58;3.75;142416884;CHEMBL4175088;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>;;-6.22;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.0000006025595860743581
MM472819;MM472819;CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(OC(C)c3ccccc3)c(Cl)c2)cc1;VMHNMQCWPLURSW-INIZCTEOSA-N;458.97;4.85;134693870;CHEMBL4175305;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4137938/target=_blank>CHEMBL4137938</a>;;-4.2;Carcache DA, Vulpetti A, Kallen J, Mattes H, Orain D, Stringer R, Vangrevelinghe E, Wolf RM, Kaupmann K, Ottl J, Dawson J, Cooke NG, Hoegenauer K, Billich A, Wagner J, Guntermann C, Hintermann S.: Optimizing a Weakly Binding Fragment into a Potent RORÎłt Inverse Agonist with Efficacy in an in Vivo Inflammation Model. J Med Chem, Volume 61 (15), 2018;PAMPA;0.00006309573444801929
MM473467;MM473467;CN(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12;KXEBAHZXFYBNHJ-UHFFFAOYSA-N;509.05;3.38;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.81;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000015488166189124828
MM474629;MM474629;CC(CN)=C(F)CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;VUKMAAVKUIIBCS-XXGJDRSASA-N;394.54;3.68;145951963;CHEMBL4175500;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144849/target=_blank>CHEMBL4144849</a>;;-4.66;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.00002187761623949552
MM473473;MM473473;CC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21;XPHPTPUAKPYADB-UHFFFAOYSA-N;461.98;3.44;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.59;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.0000025703957827688647
MM474302;MM474302;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)nc21;QDNCSUMDZIPGHG-UHFFFAOYSA-N;393.37;4.18;145971719;CHEMBL4176443;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.07;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.00000851138038202376
MM474322;MM474322;Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC3(CN)COC3)c2c1;LDHDNVRPASCZTE-UHFFFAOYSA-N;406.51;3.77;145974331;CHEMBL4176594;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158586/target=_blank>CHEMBL4158586</a>;;-6.23;Zheng X, Liang C, Wang L, Wang B, Liu Y, Feng S, Wu JZ, Gao L, Feng L, Chen L, Guo T, Shen HC, Yun H.: Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors. J Med Chem, Volume 61 (22), 2018;PAMPA;0.0000005888436553555884
MM474316;MM474316;Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cn3)cc21;WNNQSUDKRDMZHR-UHFFFAOYSA-N;409.83;4.69;145973168;CHEMBL4176762;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-4.79;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.0000162181009735893
MM473493;MM473493;Cc1ccn2nc(C(C)Nc3ncnc(N)c3-c3ccc(O)c(F)c3)n(-c3ccccc3)c(=O)c12;IZHWRLKLKIUFPI-HNNXBMFYSA-N;471.5;3.85;73774946;CHEMBL4176794;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4158785/target=_blank>CHEMBL4158785</a>;;-5.77;Erra M, Taltavull J, Bernal FJ, Caturla JF, Carrascal M, PagĂ¨s L, Mir M, Espinosa S, GrĂ cia J, DomĂ­nguez M, SabatĂ© M, Paris S, Maldonado M, HernĂˇndez B, Bravo M, Calama E, Miralpeix M, Lehner MD, Calbet M.: Discovery of a Novel Inhaled PI3KÎ´ Inhibitor for the Treatment of Respiratory Diseases. J Med Chem, Volume 61 (21), 2018;PAMPA;0.000001698243652461746
MM474311;MM474311;Cc1ccc(Oc2cc3c(cn2)nc(COc2cccc(C(=O)O)c2)n3C)cc1;QMSODTPQJKTFTH-UHFFFAOYSA-N;389.41;4.35;145971273;CHEMBL4177154;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4157977/target=_blank>CHEMBL4157977</a>;;-5.17;Shinozuka T, Tsukada T, Fujii K, Tokumaru E, Shimada K, Onishi Y, Matsui Y, Wakimoto S, Kuroha M, Ogata T, Araki K, Ohsumi J, Sawamura R, Watanabe N, Yamamoto H, Fujimoto K, Tani Y, Mori M, Tanaka J.: Discovery of DS-6930, a potent selective PPARÎł modulator. Part II: Lead optimization. Bioorg Med Chem, Volume 26 (18), 2018;PAMPA;0.000006760829753919819
MM473478;MM473478;CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12;JCRHWUFAMLOIEZ-UHFFFAOYSA-N;431.91;2.53;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4132438/target=_blank>CHEMBL4132438</a>;;-5.49;Feng S, Li C, Chen D, Zheng X, Yun H, Gao L, Shen HC.: Discovery of methylsulfonyl indazoles as potent and orally active respiratory syncytial Virus(RSV) fusion inhibitors. Eur J Med Chem, Volume 138, 2017;PAMPA;0.000003235936569296281
MM474010;MM474010;CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1;;389.96;5.13;11741081;CHEMBL41910;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4013498/target=_blank>CHEMBL4013498</a>;;-5.22;Vignaroli G, Iovenitti G, Zamperini C, Coniglio F, Calandro P, Molinari A, Fallacara AL, Sartucci A, Calgani A, Colecchia D, Mancini A, Festuccia C, Dreassi E, Valoti M, Musumeci F, Chiariello M, Angelucci A, Botta M, Schenone S.: Prodrugs of Pyrazolo[3,4-d]pyrimidines: From Library Synthesis to Evaluation as Potential Anticancer Agents in an Orthotopic Glioblastoma Model. J Med Chem, Volume 60 (14), 2017;PAMPA;0.000006025595860743581
MM474010;MM474010;CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1;;389.96;5.13;11741081;CHEMBL41910;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2411066/target=_blank>CHEMBL2411066</a>;;-5.22;Vignaroli G, Zamperini C, Dreassi E, Radi M, Angelucci A, SanitĂ  P, Crespan E, Kissova M, Maga G, Schenone S, Musumeci F, Botta M.: Pyrazolo[3,4-d]pyrimidine Prodrugs: Strategic Optimization of the Aqueous Solubility of Dual Src/Abl Inhibitors. ACS Med Chem Lett, Volume 4 (7), 2013;PAMPA;0.000006025595860743581
MM472822;MM472822;Nc1ncnc2c1ncn2CCOC(=O)c1ccc(S(=O)(=O)F)cc1;AIKXDIFYOJHYOB-UHFFFAOYSA-N;365.35;0.92;145975991;CHEMBL4202426;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.47;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000033884415613920275
MM472854;MM472854;COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1;BCWHVDGZTARFIJ-UHFFFAOYSA-N;353.37;4.02;145977976;CHEMBL4202476;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.42;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00038018939632056124
MM473512;MM473512;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)F)cc5)cnc4cn3)cc2)CC1;ZLXQWGHPSCNGQC-UHFFFAOYSA-N;447.49;4.39;89826764;CHEMBL4202593;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.12;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00007585775750291836
MM472838;MM472838;COc1cccc(-c2nc(C)c(COc3ccc(C(=O)O)cc3)o2)c1;WLLPOQTXQFZNGT-UHFFFAOYSA-N;339.35;3.94;145975539;CHEMBL4203307;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.77;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00016982436524617443
MM473502;MM473502;CN1CCN(c2ccc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)cc2)CC1;SWBOENCRQCSBMY-UHFFFAOYSA-N;502.6;3.16;145977030;CHEMBL4203539;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4187220/target=_blank>CHEMBL4187220</a>;;-6.52;Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W.: Development of dual casein kinase 1Î´/1Îµ (CK1Î´/Îµ) inhibitors for treatment of breast cancer. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.0000003019951720402019
MM474657;MM474657;COc1cc2c(NCC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;ZAWYCUBKBPHGBY-UHFFFAOYSA-N;520.72;6.21;145977537;CHEMBL4203647;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.72;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000019054607179632483
MM473524;MM473524;N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1;CARBAQLLNJEQRM-UHFFFAOYSA-N;409.45;3.41;71744719;CHEMBL4203889;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.52;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000030199517204020192
MM474662;MM474662;CCc1ccc(-c2cc(NC3CCC34CCN(C)CC4)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1;KJOYGBHVQOPLES-UHFFFAOYSA-N;532.73;6.22;118613691;CHEMBL4203933;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.42;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000003801893963205613
MM472825;MM472825;Cc1nc(N)c2cnn(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)c2n1;CFIJILHCAGJIIH-UHFFFAOYSA-N;392.42;1.2;145978254;CHEMBL4203961;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.74;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000018197008586099826
MM472859;MM472859;O=S1(=O)CC(O)(CCc2ccccc2)C1;;226.3;0.78;145975086;CHEMBL4203980;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193832/target=_blank>CHEMBL4193832</a>;;-4.91;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.00001230268770812381
MM472859;MM472859;O=S1(=O)CC(O)(CCc2ccccc2)C1;;226.3;0.78;145975086;CHEMBL4203980;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193834/target=_blank>CHEMBL4193834</a>;;-4.91;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.00001230268770812381
MM473521;MM473521;CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1;SRVMCTQCWVQBNL-UHFFFAOYSA-N;421.5;3.93;89825760;CHEMBL4204438;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.09;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00008128305161640995
MM474659;MM474659;COc1cc2c(NC3CC4(CCN(C(C)C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;PCZXRYSXMPNRDU-UHFFFAOYSA-N;546.76;6.74;145976082;CHEMBL4204482;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.71;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000019498445997580454
MM473511;MM473511;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(N)=O)cc5)cnc4cn3)cc2)CC1;TWYKNRDHNFNBDF-UHFFFAOYSA-N;440.51;2.55;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-5.75;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000001778279410038923
MM474669;MM474669;CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCC5(CC5)C4)cc3n2)o1;BBJDFTWFOONSLK-UHFFFAOYSA-N;518.7;5.83;129085367;CHEMBL4205136;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.44;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000036307805477010103
MM472841;MM472841;COc1ccccc1-c1nc(C)c(COc2ccc(CCC(=O)O)cc2)o1;YRLKLZDJOAVSSF-UHFFFAOYSA-N;367.4;4.25;145977098;CHEMBL4205247;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.59;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0002570395782768865
MM474666;MM474666;COc1cc2c(NC3CC4CCC(C3)N4C)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;UNRCZHRRDXQTEH-UHFFFAOYSA-N;504.68;5.71;145978072;CHEMBL4205373;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.44;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000000363078054770101
MM473500;MM473500;CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1;IZSUSVHQPBIXPL-UHFFFAOYSA-N;509;-0.27;53302364;CHEMBL4205584;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-5.82;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000015135612484362072
MM472845;MM472845;COc1ccccc1-c1nc(C)c(COc2ccccc2C(=O)O)o1;BQNCBDJCTMMQQF-UHFFFAOYSA-N;339.35;3.94;145978087;CHEMBL4205749;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.63;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00023442288153199226
MM472840;MM472840;COc1cccc(-c2nc(C)c(COc3ccccc3C(=O)O)o2)c1;NGLARNTYMMPJOU-UHFFFAOYSA-N;339.35;3.94;145975878;CHEMBL4205784;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.63;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00023442288153199226
MM474658;MM474658;COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;UDDYBHJZHUMVFR-UHFFFAOYSA-N;518.7;5.96;118613653;CHEMBL4206035;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.98;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000010471285480508985
MM474330;MM474330;CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1;WIXZFNIBMHEUJH-UHFFFAOYSA-N;478.55;3.31;137628670;CHEMBL4206272;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4190043/target=_blank>CHEMBL4190043</a>;;-3.41;Yang SM, Martinez NJ, Yasgar A, Danchik C, Johansson C, Wang Y, Baljinnyam B, Wang AQ, Xu X, Shah P, Cheff D, Wang XS, Roth J, Lal-Nag M, Dunford JE, Oppermann U, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ.: Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity. J Med Chem, Volume 61 (11), 2018;PAMPA;0.0003890451449942805
MM472830;MM472830;Cc1nc(N)c2ccn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1;BSMZMGQPZSLAMT-UHFFFAOYSA-N;417.47;2.46;145977396;CHEMBL4206295;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-4.99;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.000010232929922807536
MM474329;MM474329;CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1;XMNLWOQHMQRHDV-UHFFFAOYSA-N;521.62;3.15;134821685;CHEMBL4206892;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4190043/target=_blank>CHEMBL4190043</a>;;-3.14;Yang SM, Martinez NJ, Yasgar A, Danchik C, Johansson C, Wang Y, Baljinnyam B, Wang AQ, Xu X, Shah P, Cheff D, Wang XS, Roth J, Lal-Nag M, Dunford JE, Oppermann U, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ.: Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity. J Med Chem, Volume 61 (11), 2018;PAMPA;0.0007244359600749898
MM474652;MM474652;O=C(O)c1ccncc1NCC1CCCc2cc(Oc3ccccc3)ccc21;RUIDTLFWDJICDV-KRWDZBQOSA-N;374.44;5.1;145976182;CHEMBL4207071;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193849/target=_blank>CHEMBL4193849</a>;;-5.49;Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB.: Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.000003235936569296281
MM472834;MM472834;Nc1cc(OCCCNCc2ccc(S(=O)(=O)F)cc2)ccn1;ACXPNANZFJLCTM-UHFFFAOYSA-N;339.39;1.88;145978141;CHEMBL4207125;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-8;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.00000001
MM474664;MM474664;COc1cc2c(NC3C4CCC3CN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;KXENQCUVSMIIGA-UHFFFAOYSA-N;504.68;5.43;145975217;CHEMBL4207331;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.47;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000033884415613920275
MM472853;MM472853;COC(=O)c1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1;SRSMLFMLORSOQO-UHFFFAOYSA-N;353.37;4.02;145976191;CHEMBL4207360;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.35;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00044668359215096305
MM474668;MM474668;CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN(C)C)cc3n2)o1;AJHIQURHJXOCCP-UHFFFAOYSA-N;466.63;4.9;129085366;CHEMBL4207526;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.83;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000001479108388168207
MM474655;MM474655;COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;VMMRDFLDWHFNOX-UHFFFAOYSA-N;492.66;5.43;118613729;CHEMBL4208004;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.96;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000001096478196143185
MM474671;MM474671;COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1;RUPLHSKMNNTYKA-UHFFFAOYSA-N;464.61;4.7;118607373;CHEMBL4208010;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.54;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.00000028840315031266057
MM473498;MM473498;CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1;MZDVYDDLVZYLGV-UHFFFAOYSA-N;474.55;-0.92;71273460;CHEMBL4208064;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-5.45;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.000003548133892335753
MM473548;MM473548;Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2;LJLJARSDBHJRGG-UHFFFAOYSA-N;420.49;3.12;78425807;CHEMBL4208129;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.22;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000006025595860743581
MM473545;MM473545;Cn1cc2c3c(c[nH]c3c1=O)CN(C1CCC(F)(F)CC1)c1ccc(CS(C)(=O)=O)cc1-2;UBDHSLJGTMISPN-UHFFFAOYSA-N;461.53;3.98;86271129;CHEMBL4208136;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.14;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000007244359600749906
MM473507;MM473507;CN(C)C1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1;HIPFDFQYWKJHND-UHFFFAOYSA-N;450.55;4.1;89826796;CHEMBL4208246;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.19;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00006456542290346549
MM473523;MM473523;N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1;TVBANCDFRJJEKJ-UHFFFAOYSA-N;408.47;2.98;89835558;CHEMBL4208772;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.34;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000045708818961487516
MM474661;MM474661;COc1cc2c(NC3CCC34CCN(C)CC4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;FWEMDGGXZBEQDX-UHFFFAOYSA-N;518.7;5.96;118613658;CHEMBL4208812;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.8;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.000001584893192461114
MM473508;MM473508;CC(=O)N1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1;KJZWOUQMPQCYIK-UHFFFAOYSA-N;441.49;3.07;145964697;CHEMBL4208890;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-5.55;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000002818382931264455
MM472835;MM472835;Nc1cc(OCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)ccn1;OUEDRONOCICJBQ-UHFFFAOYSA-N;353.38;1.52;145967052;CHEMBL4208943;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-6.44;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.000000363078054770101
MM472847;MM472847;COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1;GFUKCIXVOZBJQK-UHFFFAOYSA-N;367.4;3.95;145965425;CHEMBL4209440;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.32;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00047863009232263854
MM473518;MM473518;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1;ZROBKNPXIOQRBD-UHFFFAOYSA-N;413.48;3.16;136623815;CHEMBL4209496;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.46;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00003467368504525317
MM472843;MM472843;COc1ccccc1-c1nc(C)c(COc2ccc(C(=O)O)cc2)o1;MFBJHAACEMGJFK-UHFFFAOYSA-N;339.35;3.94;145965895;CHEMBL4209627;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.67;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00021379620895022324
MM472833;MM472833;Nc1cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)ccn1;JZCRDRWTEAZDJD-UHFFFAOYSA-N;379.41;2.01;145964280;CHEMBL4209678;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.11;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.00000776247116628691
MM472823;MM472823;Nc1ncnc2c1ncn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1;NVKCMEFGMGNTPO-UHFFFAOYSA-N;404.43;1.54;145964953;CHEMBL4209693;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-8;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.00000001
MM473510;MM473510;O=C(c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1)N1CCOCC1;FXUCGEVPOQUSIH-UHFFFAOYSA-N;400.44;3.24;136273088;CHEMBL4209905;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.3;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00005011872336272725
MM474670;MM474670;CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCCC4)cc3n2)o1;HXTSAISPABOHHN-UHFFFAOYSA-N;506.69;5.83;129085365;CHEMBL4210033;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.08;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000008317637711026709
MM473544;MM473544;Cn1cc2c3c(c[nH]c(=O)c31)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2;PIHQGPVOVWMLAH-UHFFFAOYSA-N;397.5;2.81;78320817;CHEMBL4210131;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.6;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.0000025118864315095823
MM472842;MM472842;COc1ccccc1-c1nc(C)c(COc2ccc(CC(=O)O)cc2)o1;RFDFZQHRBRPMGD-UHFFFAOYSA-N;353.37;3.86;145965684;CHEMBL4210149;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.72;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00019054607179632462
MM472852;MM472852;COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1;GWVLKHYLZIYXAO-UHFFFAOYSA-N;367.4;3.95;145964530;CHEMBL4210210;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.56;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0002754228703338166
MM472824;MM472824;Cc1nc(N)c2ncn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1;NCBOVQFRUVFWEM-UHFFFAOYSA-N;404.47;2.21;145965950;CHEMBL4210973;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-4.05;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.00008912509381337459
MM472850;MM472850;COC(=O)c1ccccc1OCc1oc(-c2cccc(OC)c2)nc1C;WCDXOQLDSYHFNS-UHFFFAOYSA-N;353.37;4.02;145964785;CHEMBL4211209;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.29;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0005128613839913648
MM473503;MM473503;CN1CCN(c2ccc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc2)CC1;DUDGJCLIJOMHFB-UHFFFAOYSA-N;503.59;2.55;145965254;CHEMBL4211222;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4187220/target=_blank>CHEMBL4187220</a>;;-5.15;Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W.: Development of dual casein kinase 1Î´/1Îµ (CK1Î´/Îµ) inhibitors for treatment of breast cancer. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.000007079457843841373
MM473506;MM473506;Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1;CEBMEQPREMCWOL-UHFFFAOYSA-N;480.45;3.56;60196195;CHEMBL4211454;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4187220/target=_blank>CHEMBL4187220</a>;;-6.4;Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W.: Development of dual casein kinase 1Î´/1Îµ (CK1Î´/Îµ) inhibitors for treatment of breast cancer. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.0000003981071705534969
MM473520;MM473520;N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1;FWRFPHJSGLYXTD-UHFFFAOYSA-N;408.46;4.01;71766360;CHEMBL4211649;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.13;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00007413102413009176
MM474665;MM474665;CCc1ccc(-c2cc(NCC3C4CCC3CN(C)C4)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1;JWHZKAWJXRZCOW-UHFFFAOYSA-N;532.73;5.93;145967174;CHEMBL4211688;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.44;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000036307805477010103
MM472827;MM472827;Cc1nc(N)c2cnn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1;OLUFQLZXUKQCST-UHFFFAOYSA-N;404.47;2.21;145964588;CHEMBL4211713;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.15;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.000007079457843841373
MM473514;MM473514;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(Cl)cc5)cnc4cn3)cc2)CC1;KKUMLZFCIPKXAO-UHFFFAOYSA-N;431.93;4.1;117737365;CHEMBL4211757;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.15;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00007079457843841373
MM472836;MM472836;COc1cccc(-c2nc(C)c(COc3ccc(CCC(=O)O)cc3)o2)c1;VALUMKQQQXLNRL-UHFFFAOYSA-N;367.4;4.25;145965984;CHEMBL4211920;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.92;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00012022644346174131
MM474651;MM474651;COc1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O;NXQKMWGCRMQRSS-ZDUSSCGKSA-N;312.37;3.32;90253505;CHEMBL4211946;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193849/target=_blank>CHEMBL4193849</a>;;-5.73;Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB.: Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.0000018620871366628656
MM472848;MM472848;COC(=O)c1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1;SYFIGKNOBXITNY-UHFFFAOYSA-N;353.37;4.02;145964597;CHEMBL4211975;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.43;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0003715352290971724
MM473543;MM473543;Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2;AGRVPCMMHQFJTH-UHFFFAOYSA-N;397.5;2.81;118863314;CHEMBL4212062;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.37;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000004265795188015926
MM473513;MM473513;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)(F)F)cc5)cnc4cn3)cc2)CC1;PFHIDQUYVRCLAG-UHFFFAOYSA-N;465.48;4.47;117737362;CHEMBL4212200;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.06;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00008709635899560814
MM474663;MM474663;COc1cc2c(NC3CCC34CCN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;MJGRJTGEKSYWOA-UHFFFAOYSA-N;504.68;5.57;118613651;CHEMBL4212218;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.12;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000007585775750291836
MM473496;MM473496;CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1;XEBRAMSBPJUGET-UHFFFAOYSA-N;473.56;-0.32;67294297;CHEMBL4212439;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-6.03;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000009332543007969905
MM473519;MM473519;NC(=O)c1ccc(-c2cn3c(-c4ccc(O)cc4)cnc3cn2)cc1;LKFLRBIQIXBCCO-UHFFFAOYSA-N;330.35;2.87;145966011;CHEMBL4212480;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.64;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00002290867652767775
MM473546;MM473546;Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2;XGXZJWFQBZMXON-UHFFFAOYSA-N;437.5;3.87;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.18;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000006606934480075964
MM472849;MM472849;COC(=O)c1cccc(OCc2oc(-c3cccc(OC)c3)nc2C)c1;GIRBBNOMYMMYEM-UHFFFAOYSA-N;353.37;4.02;145963928;CHEMBL4212524;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.37;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00042657951880159257
MM474656;MM474656;CCc1ccc(-c2cc(NCC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)o1;PQJVPCANHLGIOZ-UHFFFAOYSA-N;506.69;5.68;129085358;CHEMBL4212905;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.79;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000016218100973589298
MM473499;MM473499;CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1;NOCRVEDBMWCMTR-UHFFFAOYSA-N;508.01;0.34;87343636;CHEMBL4212973;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-6.16;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000006918309709189363
MM473525;MM473525;CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1;PEHQJHHHTXOGJK-UHFFFAOYSA-N;422.49;3.32;89826982;CHEMBL4213168;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.6;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000025118864315095822
MM473550;MM473550;Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccccn1)C2;AUJSICQRNVBQDS-UHFFFAOYSA-N;420.49;3.12;145966522;CHEMBL4213481;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.23;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000005888436553555884
MM474648;MM474648;CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)CC1C1CC1;JVAKWUYUZCOCKR-XMMPIXPASA-N;457.53;2.89;137321203;CHEMBL4213809;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189297/target=_blank>CHEMBL4189297</a>;;-4.87;Law RP, Atkinson SJ, Bamborough P, Chung CW, Demont EH, Gordon LJ, Lindon M, Prinjha RK, Watson AJB, Hirst DJ.: Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000013489628825916533
MM473509;MM473509;N#Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1;DKRBCZRLAIEHLG-UHFFFAOYSA-N;409.45;3.41;71766212;CHEMBL4213819;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.37;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00004265795188015926
MM472851;MM472851;COC(=O)CCc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1;DZHLDLVIMLRUBO-UHFFFAOYSA-N;381.43;4.34;145964669;CHEMBL4213939;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.34;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0004570881896148752
MM474685;MM474685;Cc1onc(C(=O)O)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1;RHLHXHOGVCAPFR-UHFFFAOYSA-N;364.18;5.03;138393064;CHEMBL4214022;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4201138/target=_blank>CHEMBL4201138</a>;;-5.11;Vickers CF, Silva APG, Chakraborty A, Fernandez P, Kurepina N, Saville C, Naranjo Y, Pons M, Schnettger LS, Gutierrez MG, Park S, Kreiswith BN, Perlin DS, Thomas EJ, Cavet JS, Tabernero L.: Structure-Based Design of MptpB Inhibitors That Reduce Multidrug-Resistant Mycobacterium tuberculosis Survival and Infection Burden in Vivo. J Med Chem, Volume 61 (18), 2018;PAMPA;0.00000776247116628691
MM472832;MM472832;Nc1cc(OCCNC(=O)c2ccc(S(=O)(=O)F)cc2)ccn1;NACBDQGNOSECCI-UHFFFAOYSA-N;339.35;1.13;145972971;CHEMBL4214316;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-8;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.00000001
MM472844;MM472844;COc1ccccc1-c1nc(C)c(COc2cccc(C(=O)O)c2)o1;XSCVRDILABREMU-UHFFFAOYSA-N;339.35;3.94;145972041;CHEMBL4214540;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.58;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00026302679918953814
MM472837;MM472837;COc1cccc(-c2nc(C)c(COc3ccc(CC(=O)O)cc3)o2)c1;BTEJSQVRGFHBMU-UHFFFAOYSA-N;353.37;3.86;145974139;CHEMBL4214964;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.88;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00013182567385564074
MM474667;MM474667;Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(Cl)c(OCCCN4CCCC4)cc3n2)o1;FKRRYTPCUFOKGU-UHFFFAOYSA-N;483.06;5.83;129085361;CHEMBL4215377;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-5.61;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000024547089156850284
MM472826;MM472826;Cc1nc(N)c2ncn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1;XZQDVLFMAUJPRB-UHFFFAOYSA-N;418.45;1.85;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.59;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000025703957827688647
MM473504;MM473504;Fc1cccc(-n2cnc3c(NCc4ncc[nH]4)nc(N4CCOCC4)nc32)c1;BAKZCLXZBMYRGA-UHFFFAOYSA-N;394.41;2.13;145973036;CHEMBL4215749;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4187220/target=_blank>CHEMBL4187220</a>;;-7;Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W.: Development of dual casein kinase 1Î´/1Îµ (CK1Î´/Îµ) inhibitors for treatment of breast cancer. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.0000001
MM473549;MM473549;Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2;QGTJNNMFLDHNQH-UHFFFAOYSA-N;437.5;3.87;145972103;CHEMBL4215988;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-5.29;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000005128613839913648
MM474650;MM474650;CN(c1ccccc1)c1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O;XSMABFRQESMONQ-SFHVURJKSA-N;387.48;5.08;118598059;CHEMBL4216044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193849/target=_blank>CHEMBL4193849</a>;;-5.29;Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB.: Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.000005128613839913648
MM473517;MM473517;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5cccc(O)c5)cnc4cn3)cc2)CC1;NTKMBZXHYFBSOK-UHFFFAOYSA-N;413.48;3.16;145972578;CHEMBL4216093;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.48;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000033113112148259076
MM473522;MM473522;CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1;KTBKRHUBYKAUFQ-UHFFFAOYSA-N;450.55;4.1;71766208;CHEMBL4216109;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-4.12;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00007585775750291836
MM474660;MM474660;COc1cc2c(NC3CC4(CCN(C)C4)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;RDPYODVIYQQQFZ-UHFFFAOYSA-N;504.68;5.57;118613647;CHEMBL4216144;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.48;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.0000003311311214825908
MM474653;MM474653;O=C(O)c1ccncc1NCC1CCCc2cc(Sc3ccccc3)ccc21;DZVIPXUKOHSZJK-KRWDZBQOSA-N;390.51;5.46;145974200;CHEMBL4216399;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193849/target=_blank>CHEMBL4193849</a>;;-5.29;Chen YK, Bonaldi T, Cuomo A, Del Rosario JR, Hosfield DJ, Kanouni T, Kao SC, Lai C, Lobo NA, Matuszkiewicz J, McGeehan A, O'Connell SM, Shi L, Stafford JA, Stansfield RK, Veal JM, Weiss MS, Yuen NY, Wallace MB.: Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.000005128613839913648
MM472855;MM472855;COC(=O)c1ccccc1OCc1oc(-c2ccccc2OC)nc1C;PJVJIKFRSSTPHA-UHFFFAOYSA-N;353.37;4.02;145973067;CHEMBL4216710;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.33;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00046773514128719813
MM473515;MM473515;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1;LXZQZRCDEXIVBU-UHFFFAOYSA-N;422.49;3.32;89827041;CHEMBL4216991;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-3.99;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00010232929922807536
MM472821;MM472821;Nc1ncnc2c1ncn2CCCNC(=O)c1ccc(S(=O)(=O)F)cc1;JZXYQYYFJXLMJZ-UHFFFAOYSA-N;378.39;0.89;145972851;CHEMBL4217046;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.18;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.000006606934480075964
MM473505;MM473505;Fc1cccc(-n2cnc3c(NCc4ccccn4)nc(N4CCOCC4)nc32)c1;BKTDJFYZVSLYHT-UHFFFAOYSA-N;405.44;2.8;57411943;CHEMBL4217233;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4187220/target=_blank>CHEMBL4187220</a>;;-5.17;Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W.: Development of dual casein kinase 1Î´/1Îµ (CK1Î´/Îµ) inhibitors for treatment of breast cancer. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.000006760829753919819
MM474654;MM474654;COc1cc2c(NC3CCN(C)C(=O)C3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1;FDUSNRNFGPEONK-UHFFFAOYSA-N;492.62;4.71;118613626;CHEMBL4217332;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4195577/target=_blank>CHEMBL4195577</a>;;-6.47;Rabal O, SĂˇnchez-Arias JA, San JosĂ©-EnĂ©riz E, Agirre X, de Miguel I, Garate L, Miranda E, SĂˇez E, Roa S, MartĂ­nez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J.: Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces. J Med Chem, Volume 61 (15), 2018;PAMPA;0.00000033884415613920274
MM473516;MM473516;CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)O)cc5)cnc4cn3)cc2)CC1;PZNMULIOTSQSJK-UHFFFAOYSA-N;441.49;3.15;145972396;CHEMBL4217366;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189500/target=_blank>CHEMBL4189500</a>;;-7;Yang H, Chennamaneni LR, Ho MWT, Ang SH, Tan ESW, Jeyaraj DA, Yeap YS, Liu B, Ong EH, Joy JK, Wee JLK, Kwek P, Retna P, Dinie N, Nguyen TTH, Tai SJ, Manoharan V, Pendharkar V, Low CB, Chew YS, Vuddagiri S, Sangthongpitag K, Choong ML, Lee MA, Kannan S, Verma CS, Poulsen A, Lim S, Chuah C, Ong TS, Hill J, Matter A, Nacro K.: Optimization of Selective Mitogen-Activated Protein Kinase Interacting Kinases 1 and 2 Inhibitors for the Treatment of Blast Crisis Leukemia. J Med Chem, Volume 61 (10), 2018;PAMPA;0.0000001
MM472829;MM472829;Nc1ncnc2c1cnn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1;AKZZVXRTBVBUTI-UHFFFAOYSA-N;404.43;1.54;145973096;CHEMBL4217380;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-6.1;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000007943282347242822
MM473497;MM473497;CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1;LFNUJWZBIXHQJT-UHFFFAOYSA-N;474.55;-0.92;53353847;CHEMBL4217392;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4179671/target=_blank>CHEMBL4179671</a>;;-5.72;MartĂ­nez GonzĂˇlez S, HernĂˇndez AI, Ă�lvarez RM, RodrĂ­guez A, Ramos-Lima F, Bischoff JR, AlbarrĂˇn MI, CebriĂˇ A, HernĂˇndez-Encinas E, GarcĂ­a-Arocha J, CebriĂˇn D, Blanco-Aparicio C, Pastor J.: Identification of novel PI3K inhibitors through a scaffold hopping strategy. Bioorg Med Chem Lett, Volume 27 (21), 2017;PAMPA;0.0000019054607179632483
MM473547;MM473547;Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2;UNODBAFOZVBZBF-UHFFFAOYSA-N;455.49;4.01;86270928;CHEMBL4217457;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4194889/target=_blank>CHEMBL4194889</a>;;-4.89;Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.: Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000012882495516931348
MM472839;MM472839;COc1cccc(-c2nc(C)c(COc3cccc(C(=O)O)c3)o2)c1;KBDJKXRBZJTLTC-UHFFFAOYSA-N;339.35;3.94;145974732;CHEMBL4217487;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.88;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.00013182567385564074
MM472828;MM472828;Cc1nc(N)c2cnn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1;LOCKTYLDSLKJBO-UHFFFAOYSA-N;418.45;1.85;145968929;CHEMBL4218072;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.79;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000016218100973589298
MM472831;MM472831;Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1;STSQSRRMLHZFPL-UHFFFAOYSA-N;403.44;2.15;145968930;CHEMBL4218073;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-5.26;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000054954087385762485
MM472857;MM472857;OC1(CCc2ccccc2)CSC1;;194.3;2.1;83685594;CHEMBL4218181;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193832/target=_blank>CHEMBL4193832</a>;;-4.88;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.000013182567385564074
MM472857;MM472857;OC1(CCc2ccccc2)CSC1;;194.3;2.1;83685594;CHEMBL4218181;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193834/target=_blank>CHEMBL4193834</a>;;-4.88;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.000013182567385564074
MM472846;MM472846;COC(=O)CCc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1;JYYKAPLKPNEVIM-UHFFFAOYSA-N;381.43;4.34;145970080;CHEMBL4218638;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4184929/target=_blank>CHEMBL4184929</a>;;-3.34;Teske KA, Bogart JW, Arnold LA.: Novel VDR antagonists based on the GW0742 scaffold. Bioorg Med Chem Lett, Volume 28 (3), 2018;PAMPA;0.0004570881896148752
MM472856;MM472856;OC1(CCc2ccccc2)COC1;;178.23;1.38;83683318;CHEMBL4218714;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193832/target=_blank>CHEMBL4193832</a>;;-5.08;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.00000831763771102671
MM472856;MM472856;OC1(CCc2ccccc2)COC1;;178.23;1.38;83683318;CHEMBL4218714;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4193834/target=_blank>CHEMBL4193834</a>;;-5.08;Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.: Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group. ACS Med Chem Lett, Volume 8 (8), 2017;PAMPA;0.00000831763771102671
MM474649;MM474649;CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)CC1C1CC1;ARWMKZDWGIOCEU-AREMUKBSSA-N;417.55;3.71;137321204;CHEMBL4218735;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4189297/target=_blank>CHEMBL4189297</a>;;-4.96;Law RP, Atkinson SJ, Bamborough P, Chung CW, Demont EH, Gordon LJ, Lindon M, Prinjha RK, Watson AJB, Hirst DJ.: Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000010964781961431852
MM473593;MM473593;CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1;DYVRXKKGZCZAFB-UHFFFAOYSA-N;518.9;7.08;67504030;CHEMBL4224733;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-6.92;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.00000012022644346174132
MM473600;MM473600;Cc1ccccc1CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1;NTVLCEYGKMDMPJ-UHFFFAOYSA-N;391.44;4.8;126696273;CHEMBL4224741;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-2.92;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.001202264434617413
MM471750;MM471750;O=c1[nH][nH]c2cc(Cl)ccc12;;168.58;1.92;15219883;CHEMBL4224785;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221099/target=_blank>CHEMBL4221099</a>;;-5.02;SzilĂˇgyi B, KovĂˇcs P, Ferenczy GG, RĂˇcz A, NĂ©meth K, Visy J, SzabĂł P, Ilas J, Balogh GT, Monostory K, Vincze I, TĂˇbi T, SzĂ¶kĹ‘ Ă‰, KeserĹ± GM.: Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.000009549925860214369
MM472860;MM472860;CCc1c(C)nn(CCNC(=O)C2C(c3ccc(F)cc3)C2(C)C)c1C;GQZOLOMMBPRALU-UHFFFAOYSA-N;357.47;3.76;145968977;CHEMBL4224897;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223597/target=_blank>CHEMBL4223597</a>;;-4.4;Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF.: Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.000039810717055349695
MM473596;MM473596;CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1;RNSBVQNXRDUTET-UHFFFAOYSA-N;536.89;7.22;56970444;CHEMBL4224969;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-6.48;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.0000003311311214825908
MM473603;MM473603;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1;VKWPMMIKZVOWQM-UHFFFAOYSA-N;411.86;5.14;126696352;CHEMBL4225274;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-2.77;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0016982436524617442
MM474702;MM474702;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1;JDLXDLRUJFWBQX-QFIPXVFZSA-N;531.58;2.95;145967599;CHEMBL4225325;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-5.05;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00000891250938133746
MM473601;MM473601;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2Cl)CC1;WSXXWFWKCZIWBN-UHFFFAOYSA-N;411.86;5.14;126696265;CHEMBL4225341;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-3.08;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0008317637711026709
MM474689;MM474689;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1;GFNCBUDQFXZVNN-SVFBPWRDSA-N;516.64;2.73;129900323;CHEMBL4225470;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-5.57;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.0000026915348039269138
MM474342;MM474342;Cc1cc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1;MXUVYGOUNHBREQ-NIDJOPNUSA-N;791.78;3.23;67290636;CHEMBL4225524;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219998/target=_blank>CHEMBL4219998</a>;;-5.29;DeGoey DA, Chen HJ, Cox PB, Wendt MD.: Beyond the Rule of 5: Lessons Learned from AbbVie's Drugs and Compound Collection. J Med Chem, Volume 61 (7), 2018;PAMPA;0.000005128613839913648
MM474690;MM474690;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(C#N)CC2)C(C)(C)C)cc1;NDVQUNZCNAMROD-RZUBCFFCSA-N;523.66;2.53;122199236;CHEMBL4225537;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-5.71;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.0000019498445997580454
MM474704;MM474704;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1;FHPSMRJHTSYURF-DEOSSOPVSA-N;508.59;2.31;145970586;CHEMBL4225580;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-5.52;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.0000030199517204020193
MM474694;MM474694;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2COC2)C(C)(C)C)cc1;NKBZEWGYKXYCGU-RZUBCFFCSA-N;514.65;1.87;117719894;CHEMBL4225714;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-7.52;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.000000030199517204020194
MM473602;MM473602;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2F)CC1;AXQWAOFRIRMEQQ-UHFFFAOYSA-N;395.4;4.63;126696323;CHEMBL4225720;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-2.82;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0015135612484362087
MM474687;MM474687;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CO)C(C)(C)C)cc1;OFCMFZVSIVJIET-LVCYWYKZSA-N;488.61;1.22;129900321;CHEMBL4225856;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-8;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.00000001
MM471751;MM471751;O=c1[nH][nH]c2cc(F)ccc12;;152.13;1.41;24728218;CHEMBL4225929;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221099/target=_blank>CHEMBL4221099</a>;;-5.92;SzilĂˇgyi B, KovĂˇcs P, Ferenczy GG, RĂˇcz A, NĂ©meth K, Visy J, SzabĂł P, Ilas J, Balogh GT, Monostory K, Vincze I, TĂˇbi T, SzĂ¶kĹ‘ Ă‰, KeserĹ± GM.: Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.0000012022644346174132
MM473576;MM473576;COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F;VAWUMMRNRUYZAS-UHFFFAOYSA-N;463.49;3.73;141471200;CHEMBL4226082;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4220372/target=_blank>CHEMBL4220372</a>;;-5.32;Lin S, Wang C, Ji M, Wu D, Lv Y, Sheng L, Han F, Dong Y, Zhang K, Yang Y, Li Y, Chen X, Xu H.: Discovery of new thienopyrimidine derivatives as potent and orally efficacious phosphoinositide 3-kinase inhibitors. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.00000478630092322638
MM474706;MM474706;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1;ITOAEXJJBTZGFZ-NDEPHWFRSA-N;619.79;2.94;145970177;CHEMBL4226532;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-5.11;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00000776247116628691
MM473597;MM473597;Cc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4cc(C(F)(F)F)ccc4F)cc2[nH]1)OC(C)(C)C3;NEDYVEZMEJJRFC-UHFFFAOYSA-N;532.93;7.39;56970445;CHEMBL4226545;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-5.87;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.0000013489628825916533
MM473607;MM473607;O=C(Nc1cccc(-n2cccc2)c1)NC1CCN(Cc2ccccc2)CC1;XGNKUIUINUHCLE-UHFFFAOYSA-N;374.49;4.26;56505401;CHEMBL4226732;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-3.03;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0009332543007969915
MM474699;MM474699;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(-c3ccccc3)n2)CC1;FRCGVDAQVWFVTG-NDEPHWFRSA-N;539.68;3.6;145969956;CHEMBL4226785;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.66;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00002187761623949552
MM474710;MM474710;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1F)C(=O)N1CCN(c2cccc(C)n2)CC1;ARHYUUNSDCDOJQ-QHCPKHFHSA-N;495.6;2.38;145969733;CHEMBL4226871;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.94;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000011481536214968817
MM474701;MM474701;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(F)nc2)CC1;VBBPTJBIXWFFTD-QFIPXVFZSA-N;481.57;2.07;145969060;CHEMBL4227042;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-5.45;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000003548133892335753
MM474708;MM474708;C=CC(=O)NCCCCC(NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1;HWCPOPURFYACDJ-QFIPXVFZSA-N;481.57;2.45;145969753;CHEMBL4227587;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.9;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000012589254117941661
MM474707;MM474707;C=CC(=O)NCCCCC(NC(=O)Nc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1;WFNSMSYRZSTVOQ-QFIPXVFZSA-N;496.59;2.84;145970218;CHEMBL4227594;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.9;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000012589254117941661
MM473595;MM473595;Cc1cc(C(F)(F)F)ccc1NC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OC(C)(C)C2;IGHAUGKWUXJQHG-UHFFFAOYSA-N;532.93;7.39;56970656;CHEMBL4227610;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-6.51;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.0000003090295432513592
MM474344;MM474344;Cc1cc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccc(F)cc45)CN3C2=O)no1;SIFYZFMJVHIGMJ-MPWCDZDGSA-N;786.88;4.36;71041888;CHEMBL4227650;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219998/target=_blank>CHEMBL4219998</a>;;-6.72;DeGoey DA, Chen HJ, Cox PB, Wendt MD.: Beyond the Rule of 5: Lessons Learned from AbbVie's Drugs and Compound Collection. J Med Chem, Volume 61 (7), 2018;PAMPA;0.00000019054607179632483
MM472861;MM472861;Cc1ccnn1CCCCNC(=O)C1(C)CC1(Br)Br;OJCRHIAVGZRPPR-UHFFFAOYSA-N;393.12;2.98;145967930;CHEMBL4227726;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223597/target=_blank>CHEMBL4223597</a>;;-4.53;Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF.: Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia. Bioorg Med Chem Lett, Volume 28 (10), 2018;PAMPA;0.00002951209226666384
MM473604;MM473604;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(Cl)cc2)CC1;XBFANBVJNPHYGC-UHFFFAOYSA-N;411.86;5.14;126696376;CHEMBL4227811;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-2.89;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0012882495516931337
MM474695;MM474695;CC1c2[nH]ncc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1;RLIXQSWDLDFNLY-ZIFPNCEFSA-N;487.46;3.81;145969326;CHEMBL4227839;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222831/target=_blank>CHEMBL4222831</a>;;-4.83;Deaton DN, Haffner CD, Henke BR, Jeune MR, Shearer BG, Stewart EL, Stuart JD, Ulrich JC.: 2,4-Diamino-8-quinazoline carboxamides as novel, potent inhibitors of the NAD hydrolyzing enzyme CD38: Exploration of the 2-position structure-activity relationships. Bioorg Med Chem, Volume 26 (8), 2018;PAMPA;0.000014791083881682072
MM474711;MM474711;C=CC(=O)NCCCCC(NC(=O)Cc1cccc(F)c1)C(=O)N1CCN(c2cccc(C)n2)CC1;FDKHGRMWEAUKFJ-QHCPKHFHSA-N;495.6;2.38;145967705;CHEMBL4227882;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.9;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000012589254117941661
MM474688;MM474688;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2CC2)C(C)(C)C)cc1;TXHVAXXHWXOMKR-RZUBCFFCSA-N;498.65;2.64;129900322;CHEMBL4227893;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-6.21;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.0000006165950018614822
MM474709;MM474709;C=CC(=O)NCCCCC(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCN(c2cccc(C)n2)CC1;ILNDCUSHOUWBMI-QHCPKHFHSA-N;495.6;2.38;145970013;CHEMBL4228110;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.94;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000011481536214968817
MM474341;MM474341;Cc1cc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5nc4C)CN3C2=O)no1;ROLLVSISWGPMTH-GRIPIFRISA-N;719.82;2.39;145970944;CHEMBL4228137;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219998/target=_blank>CHEMBL4219998</a>;;-5.46;DeGoey DA, Chen HJ, Cox PB, Wendt MD.: Beyond the Rule of 5: Lessons Learned from AbbVie's Drugs and Compound Collection. J Med Chem, Volume 61 (7), 2018;PAMPA;0.000003467368504525317
MM474697;MM474697;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(F)n2)CC1;JPCKSGYJCGBAGG-NRFANRHFSA-N;481.57;2.07;145968648;CHEMBL4228168;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.88;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000013182567385564074
MM474705;MM474705;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(Cc2ccc(F)cc2)CC1;RRXFUAUMMDCRBT-VWLOTQADSA-N;494.61;2.67;145968416;CHEMBL4228357;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.99;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.000010232929922807536
MM474698;MM474698;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C(C)(C)C)n2)CC1;ALAZHWIZHNQBFD-DEOSSOPVSA-N;519.69;3.23;145968666;CHEMBL4228542;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-4.66;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00002187761623949552
MM474692;MM474692;CC(=O)NC1(C(=O)NC(C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1;SFLOLDSFURSREE-FUPPJEDESA-N;555.7;1.9;129900325;CHEMBL4228624;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-8;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.00000001
MM473605;MM473605;O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(C(=O)c2ccccc2)CC1;ASGWCWZMRINVOL-UHFFFAOYSA-N;391.39;4.13;126696386;CHEMBL4228632;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-3.04;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.0009120108393559096
MM473594;MM473594;CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1;DNVUWMRRGUVVRF-UHFFFAOYSA-N;536.89;7.22;86664693;CHEMBL4228804;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-6.21;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.0000006165950018614822
MM473577;MM473577;COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F;RGNZNWVPZKJPFW-UHFFFAOYSA-N;505.53;4.11;141471198;CHEMBL4228946;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4220372/target=_blank>CHEMBL4220372</a>;;-5.02;Lin S, Wang C, Ji M, Wu D, Lv Y, Sheng L, Han F, Dong Y, Zhang K, Yang Y, Li Y, Chen X, Xu H.: Discovery of new thienopyrimidine derivatives as potent and orally efficacious phosphoinositide 3-kinase inhibitors. Bioorg Med Chem, Volume 26 (3), 2018;PAMPA;0.000009549925860214369
MM474691;MM474691;CC(=O)C1(C(=O)NC(C(=O)N2CC(O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1;JNBFSDQPUBSKFV-FUPPJEDESA-N;540.69;2.6;129900324;CHEMBL4228950;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-5.82;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.0000015135612484362072
MM473598;MM473598;CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)O1;QEIIWOFOFSQYRJ-UHFFFAOYSA-N;536.34;6.99;56970442;CHEMBL4229061;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4221873/target=_blank>CHEMBL4221873</a>;;-6.2;Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2. Bioorg Med Chem Lett, Volume 28 (7), 2018;PAMPA;0.000000630957344480193
MM474703;MM474703;C=CC(=O)NCCCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccncc2)CC1;NMCYQGLOFWXBDX-QHCPKHFHSA-N;463.58;1.93;145987736;CHEMBL4229073;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-6.29;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.0000005128613839913648
MM474693;MM474693;Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2CCC2)C(C)(C)C)cc1;DKNMIOWXDLCWDG-FUPPJEDESA-N;512.68;3.03;129900326;CHEMBL4229211;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4219886/target=_blank>CHEMBL4219886</a>;;-5.94;Soares P, Gadd MS, Frost J, Galdeano C, Ellis L, Epemolu O, Rocha S, Read KD, Ciulli A.: Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J Med Chem, Volume 61 (2), 2018;PAMPA;0.0000011481536214968817
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-5.92;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.0000012022644346174132
MM474348;MM474348;COc1ccc(-c2ccc(SC3OC(CO)C(O)C(O)C3O)c(C)c2)cn1;KLVGDKOONMJQQH-RBPQIDMKSA-N;393.46;0.96;145985706;CHEMBL4240199;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4233910/target=_blank>CHEMBL4233910</a>;;-4.92;Sattigeri JA, Garg M, Bhateja P, Soni A, Rauf ARA, Gupta M, Deshmukh MS, Jain T, Alekar N, Barman TK, Jha P, Chaira T, Bambal RB, Upadhyay DJ, Nishi T.: Synthesis and evaluation of thiomannosides, potent and orally active FimH inhibitors. Bioorg Med Chem Lett, Volume 28 (17), 2018;PAMPA;0.000012022644346174132
MM472862;MM472862;CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1;IHQFYSBFEDCARV-UHFFFAOYSA-N;352.46;2.68;6470019;CHEMBL4245882;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4234721/target=_blank>CHEMBL4234721</a>;;-4.5;Ozen Z, Dash RC, McCarthy KR, Chow SA, Rizzo AA, Korzhnev DM, Hadden MK.: Small molecule scaffolds that disrupt the Rev1-CT/RIR protein-protein interaction. Bioorg Med Chem, Volume 26 (14), 2018;PAMPA;0.000031622776601683795
MM474347;MM474347;COc1ncc(-c2cc(OCC3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O;IHEZCWZVYIBFRC-HXUWFJFHSA-N;558.71;3.32;138319687;CHEMBL4250271;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4232717/target=_blank>CHEMBL4232717</a>;;-4.66;Hamajima T, Takahashi F, Kato K, Sugano Y, Yamaki S, Moritomo A, Kubo S, Nakamura K, Yamagami K, Hamakawa N, Yokoo K, Fukahori H.: Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3KÎ´ inhibitor. Bioorg Med Chem, Volume 26 (14), 2018;PAMPA;0.00002187761623949552
MM474380;MM474380;COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1OC;VFQDFESUBBNARZ-UHFFFAOYSA-N;372.4;2.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4273396/target=_blank>CHEMBL4273396</a>;;-6.05;Wang L, Tang J, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Xie J, Parniak MA, Sarafianos SG, Wang Z.: 6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity. Eur J Med Chem, Volume 156, 2018;PAMPA;0.0000008912509381337459
MM472869;MM472869;CN(c1ccc(-c2cc3cccnc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1;NBDLBNPFPBBYKY-UHFFFAOYSA-N;391.52;4.14;136607508;CHEMBL4277023;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-4.5;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.000031622776601683795
MM473617;MM473617;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc12;MIPSILMPJSYIFB-UHFFFAOYSA-N;483.6;4.33;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-4.1;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.00007943282347242822
MM472863;MM472863;CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1;HZYGUYMZIQSDQB-UHFFFAOYSA-N;406.44;3.05;138978963;CHEMBL4277929;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4256512/target=_blank>CHEMBL4256512</a>;;-4.1;Velcicky J, Schlapbach A, Heng R, Revesz L, Pflieger D, Blum E, Hawtin S, Huppertz C, Feifel R, Hersperger R.: Modulating ADME Properties by Fluorination: MK2 Inhibitors with Improved Oral Exposure. ACS Med Chem Lett, Volume 9 (4), 2018;PAMPA;0.00007943282347242822
MM474368;MM474368;CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1;OPDQSMNCCLSERS-UHFFFAOYSA-N;446.36;5.63;145982279;CHEMBL4277981;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.49;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000003235936569296281
MM473619;MM473619;CC(C)(CN1CCCCC1)Oc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1;DAFARWVYCHDMTM-UHFFFAOYSA-N;555.7;5.51;118664795;CHEMBL4278219;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-2.72;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.0019054607179632462
MM474367;MM474367;CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(C)c3ccccc3)c2n1;WMAZRAKOIJGGJC-UHFFFAOYSA-N;425.95;5.45;145981153;CHEMBL4278410;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.08;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.00000831763771102671
MM472870;MM472870;CN(c1ccc(-c2cc3cnccc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1;UISGQKNCYSNSMB-UHFFFAOYSA-N;391.52;4.14;136607554;CHEMBL4279018;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-4.3;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.00005011872336272725
MM473615;MM473615;CN(C)CCOc1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cn1;NEWWJMLDJTYMCU-UHFFFAOYSA-N;488.57;3.2;118664997;CHEMBL4279135;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-5.06;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.000008709635899560814
MM472874;MM472874;CC1(C)CC(Cc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1;SJIRMWMHWILMPD-UHFFFAOYSA-N;391.52;4.34;136598251;CHEMBL4279463;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-5.3;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.000005011872336272725
MM473614;MM473614;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)nc4)cnc23)c2ccccc12;XFJVPVBSVAEFDT-UHFFFAOYSA-N;485.57;2.67;118664846;CHEMBL4280585;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-5.08;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.00000831763771102671
MM473623;MM473623;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12;XWGDXVQVFWLJTN-UHFFFAOYSA-N;483.6;4.46;118664891;CHEMBL4281166;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-3.33;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.00046773514128719813
MM474718;MM474718;COc1ccc(-c2nc(C)ccc2OCc2cc(C)ccn2)cc1;FMOCTBWTIGZFKK-UHFFFAOYSA-N;320.39;4.35;145981987;CHEMBL4281815;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268687/target=_blank>CHEMBL4268687</a>;;-4.48;Barker MD, Liddle J, Atkinson FL, Wilson DM, Dickson MC, Ramirez-Molina C, Lewis H, Davis RP, Somers DO, Neu M, Jones E, Watson R.: Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000033113112148259076
MM474374;MM474374;Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;IEYDYHPFPKSECG-UHFFFAOYSA-N;511.05;4.68;145980898;CHEMBL4283149;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.35;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000004466835921509635
MM473622;MM473622;CC(C)(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1;AUMUDSIJXFAGAL-UHFFFAOYSA-N;457.56;4.06;118664858;CHEMBL4283315;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-5.03;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.000009332543007969906
MM472873;MM472873;CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1;XSBJQWNBBMWICJ-UHFFFAOYSA-N;406.53;3.98;136598218;CHEMBL4283367;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-5.4;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.000003981071705534969
MM474372;MM474372;OCCNc1nc(Nc2cc(O)ccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1;BSXZBINSNZUPHA-UHFFFAOYSA-N;459.34;4.31;145990977;CHEMBL4283564;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.57;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.0000026915348039269138
MM473624;MM473624;CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1;IPESYYFOXATSFJ-UHFFFAOYSA-N;497.62;5.02;138454752;CHEMBL4283638;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-2.95;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.001122018454301963
MM473618;MM473618;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12;ZFWFUCVUVAVKEL-UHFFFAOYSA-N;527.65;4.73;118664628;CHEMBL4285523;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-3.32;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.00047863009232263854
MM474366;MM474366;Oc1ccc(Cl)c(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1;VVZUXGYMJIQUBC-UHFFFAOYSA-N;400.27;4.91;145991326;CHEMBL4286320;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.36;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000004365158322401657
MM474722;MM474722;Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1;UGDKPWVVBKHRDK-UHFFFAOYSA-N;445.47;2.19;121334520;CHEMBL4286698;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4276466/target=_blank>CHEMBL4276466</a>;;-5.28;Rageot D, Bohnacker T, Melone A, Langlois JB, Borsari C, Hillmann P, Sele AM, Beaufils F, Zvelebil M, Hebeisen P, LĂ¶scher W, Burke J, Fabbro D, Wymann MP.: Discovery and Preclinical Characterization of 5-[4,6-Bis({3-oxa-8-azabicyclo[3.2.1]octan-8-yl})-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (PQR620), a Highly Potent and Selective mTORC1/2 Inhibitor for Cancer and Neurological Disorders. J Med Chem, Volume 61 (22), 2018;PAMPA;0.000005248074602497723
MM474716;MM474716;CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc(NCC4CC4)n3)s2)CC1;LIGMPEYLZKWWSR-UHFFFAOYSA-N;516.67;4.41;145991807;CHEMBL4286841;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4267046/target=_blank>CHEMBL4267046</a>;;-5.24;Tsagris DJ, Birchall K, Bouloc N, Large JM, Merritt A, Smiljanic-Hurley E, Wheldon M, Ansell KH, Kettleborough C, Whalley D, Stewart LB, Bowyer PW, Baker DA, Osborne SA.: Trisubstituted thiazoles as potent and selective inhibitors of Plasmodium falciparum protein kinase G (PfPKG). Bioorg Med Chem Lett, Volume 28 (19), 2018;PAMPA;0.000005754399373371567
MM474370;MM474370;Oc1ccc(Cl)c(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1;UIJQBIDJNBKOKC-UHFFFAOYSA-N;545.5;5.33;145992041;CHEMBL4286927;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.01;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000009772372209558111
MM472871;MM472871;CN(c1ccc(-c2ccc(-n3ccc(N)n3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1;IUQMBINWIGHFMS-UHFFFAOYSA-N;421.55;3.36;136377142;CHEMBL4286948;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-5.2;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.00000630957344480193
MM474717;MM474717;CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1;GJHIMWIYQKRLGZ-UHFFFAOYSA-N;529.69;5.37;145991173;CHEMBL4288103;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4267046/target=_blank>CHEMBL4267046</a>;;-5.12;Tsagris DJ, Birchall K, Bouloc N, Large JM, Merritt A, Smiljanic-Hurley E, Wheldon M, Ansell KH, Kettleborough C, Whalley D, Stewart LB, Bowyer PW, Baker DA, Osborne SA.: Trisubstituted thiazoles as potent and selective inhibitors of Plasmodium falciparum protein kinase G (PfPKG). Bioorg Med Chem Lett, Volume 28 (19), 2018;PAMPA;0.000007585775750291836
MM474721;MM474721;OC12CC3CC(C1)CC(NCc1ccc(Br)s1)(C3)C2;RMQRQXUFKDZJEU-UHFFFAOYSA-N;342.3;3.68;89613143;CHEMBL4288555;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4270391/target=_blank>CHEMBL4270391</a>;;-4.6;Hu Y, Hau RK, Wang Y, Tuohy P, Zhang Y, Xu S, Ma C, Wang J.: Structure-Property Relationship Studies of Influenza A Virus AM2-S31N Proton Channel Blockers. ACS Med Chem Lett, Volume 9 (11), 2018;PAMPA;0.000025118864315095822
MM474369;MM474369;CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(SCCN3CCOCC3)nc21)c1ccccc1;SKWOKWBIUUHOLJ-UHFFFAOYSA-N;525.08;5.16;145991889;CHEMBL4288646;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-4.95;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.00001122018454301963
MM473620;MM473620;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12;QBEIGPCAOHBNPR-UHFFFAOYSA-N;513.62;4.34;118664894;CHEMBL4288905;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-3.5;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.00031622776601683794
MM473613;MM473613;CC1CNCC(C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1;WFQFEVBCBPDEQQ-KDURUIRLSA-N;512.64;4.05;118664623;CHEMBL4288921;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-5.26;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.0000054954087385762485
MM474377;MM474377;O=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)n1O;KQVCAKJYDIYLPP-UHFFFAOYSA-N;270.7;1.58;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4273396/target=_blank>CHEMBL4273396</a>;;-6.46;Wang L, Tang J, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Xie J, Parniak MA, Sarafianos SG, Wang Z.: 6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity. Eur J Med Chem, Volume 156, 2018;PAMPA;0.00000034673685045253164
MM473625;MM473625;Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCO)c3)nc(N3CCOCC3c3ccccc3)c2c1;XGGMHAKFCUIDSF-UHFFFAOYSA-N;496.57;4.34;129182231;CHEMBL4289556;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4264649/target=_blank>CHEMBL4264649</a>;;-2.66;Yang SM, Urban DJ, Yoshioka M, Strovel JW, Fletcher S, Wang AQ, Xu X, Shah P, Hu X, Hall MD, Jadhav A, Maloney DJ.: Discovery and lead identification of quinazoline-based BRD4 inhibitors. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.002187761623949552
MM472875;MM472875;CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1;STWTUEAWRAIWJG-UHFFFAOYSA-N;393.49;3.93;135565042;CHEMBL4290141;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-4.9;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.000012589254117941661
MM474375;MM474375;CC(Cn1ncc2c(Nc3cccc(O)c3)nc(NCCO)nc21)c1ccccc1;AHATUIZODRKCIG-UHFFFAOYSA-N;404.47;3.48;145989101;CHEMBL4290337;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-6.7;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.00000019952623149688787
MM470959;MM470959;Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2ccnc2)cc1;BQLUXQRYHTVVRM-UHFFFAOYSA-N;322.76;3.37;118978782;CHEMBL4290485;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260561/target=_blank>CHEMBL4260561</a>;;-6.92;Muthukaman N, Deshmukh S, Tondlekar S, Tambe M, Pisal D, Sarode N, Mhatre S, Chakraborti S, Shah D, Bhosale VM, Kulkarni A, Mahat MYA, Jadhav SB, Gudi GS, Khairatkar-Joshi N, Gharat LA.: Discovery of 5-(2-chloro-4'-(1H-imidazol-1-yl)-[1,1'-biphenyl]-4-yl)-1H-tetrazole as potent and orally efficacious S-nitrosoglutathione reductase (GSNOR) inhibitors for the potential treatment of COPD. Bioorg Med Chem Lett, Volume 28 (23-24), 2018;PAMPA;0.00000012022644346174132
MM473616;MM473616;NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)nc4)cnc23)c2ccccc12;FXLGFEGZMVWCIO-UHFFFAOYSA-N;528.64;4.12;118664876;CHEMBL4290804;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-3.44;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.0003630780547701014
MM472872;MM472872;CN(c1ccc(-c2ccc(-n3cc(CO)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1;HVYYWJDRZBFWQO-UHFFFAOYSA-N;436.56;3.27;136598247;CHEMBL4291213;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4260939/target=_blank>CHEMBL4260939</a>;;-5.5;Cheung AK, Hurley B, Kerrigan R, Shu L, Chin DN, Shen Y, O'Brien G, Sung MJ, Hou Y, Axford J, Cody E, Sun R, Fazal A, Fridrich C, Sanchez CC, Tomlinson RC, Jain M, Deng L, Hoffmaster K, Song C, Van Hoosear M, Shin Y, Servais R, Towler C, Hild M, Curtis D, Dietrich WF, Hamann LG, Briner K, Chen KS, Kobayashi D, Sivasankaran R, Dales NA.: Discovery of Small Molecule Splicing Modulators of Survival Motor Neuron-2 (SMN2) for the Treatment of Spinal Muscular Atrophy (SMA). J Med Chem, Volume 61 (24), 2018;PAMPA;0.000003162277660168379
MM474373;MM474373;CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCN)nc21)c1ccccc1;YPVYLNANXKPTGX-UHFFFAOYSA-N;437.94;4.1;145989362;CHEMBL4291408;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-5.66;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.0000021877616239495517
MM474719;MM474719;Cc1ccnc(COc2ccc(C)nc2-c2ccc3c(c2)CCNCC3)c1;KUVJIFPAOJEBMN-UHFFFAOYSA-N;359.47;4.03;70665321;CHEMBL4291945;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268687/target=_blank>CHEMBL4268687</a>;;-4.36;Barker MD, Liddle J, Atkinson FL, Wilson DM, Dickson MC, Ramirez-Molina C, Lewis H, Davis RP, Somers DO, Neu M, Jones E, Watson R.: Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.000043651583224016566
MM474376;MM474376;Cc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1;ADEKHVBAFHNWSI-UHFFFAOYSA-N;250.28;1.23;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4273396/target=_blank>CHEMBL4273396</a>;;-6.04;Wang L, Tang J, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Xie J, Parniak MA, Sarafianos SG, Wang Z.: 6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity. Eur J Med Chem, Volume 156, 2018;PAMPA;0.0000009120108393559096
MM474379;MM474379;O=c1cc(Sc2ccc(-c3ccc(O)cc3)cc2)[nH]c(=O)n1O;MBXVAZICFZAFMX-UHFFFAOYSA-N;328.35;2.3;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4273396/target=_blank>CHEMBL4273396</a>;;-7.41;Wang L, Tang J, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Xie J, Parniak MA, Sarafianos SG, Wang Z.: 6-Arylthio-3-hydroxypyrimidine-2,4-diones potently inhibited HIV reverse transcriptase-associated RNase H with antiviral activity. Eur J Med Chem, Volume 156, 2018;PAMPA;0.00000003890451449942805
MM474720;MM474720;OC12CC3CC(C1)CC(NCc1ccc(I)s1)(C3)C2;YYXVKXPXGNYCLX-UHFFFAOYSA-N;389.3;3.53;145986518;CHEMBL4293041;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4270391/target=_blank>CHEMBL4270391</a>;;-4.69;Hu Y, Hau RK, Wang Y, Tuohy P, Zhang Y, Xu S, Ma C, Wang J.: Structure-Property Relationship Studies of Influenza A Virus AM2-S31N Proton Channel Blockers. ACS Med Chem Lett, Volume 9 (11), 2018;PAMPA;0.000020417379446695274
MM473621;MM473621;CC(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1;NEDLDPMBQCLFFX-UHFFFAOYSA-N;443.53;3.88;118665087;CHEMBL4293917;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4263980/target=_blank>CHEMBL4263980</a>;;-4.85;Jiang JK, Huang X, Shamim K, Patel PR, Lee A, Wang AQ, Nguyen K, Tawa G, Cuny GD, Yu PB, Zheng W, Xu X, Sanderson P, Huang W.: Discovery of 3-(4-sulfamoylnaphthyl)pyrazolo[1,5-a]pyrimidines as potent and selective ALK2 inhibitors. Bioorg Med Chem Lett, Volume 28 (20), 2018;PAMPA;0.000014125375446227555
MM474371;MM474371;CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(NCCO)nc21)c1ccccc1;ZAZXISVLNYMWGS-UHFFFAOYSA-N;438.92;4.14;145993898;CHEMBL4294817;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4268759/target=_blank>CHEMBL4268759</a>;;-7;Molinari A, Fallacara AL, Di Maria S, Zamperini C, Poggialini F, Musumeci F, Schenone S, Angelucci A, Colapietro A, Crespan E, Kissova M, Maga G, Botta M.: Efficient optimization of pyrazolo[3,4-d]pyrimidines derivatives as c-Src kinase inhibitors in neuroblastoma treatment. Bioorg Med Chem Lett, Volume 28 (21), 2018;PAMPA;0.0000001
MM472897;MM472897;COc1cc(Nc2c(C#N)cnc3cc(NCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl;PUEYQRUPNCJAHW-UHFFFAOYSA-N;529.47;5.22;10075657;CHEMBL429712;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL922057/target=_blank>CHEMBL922057</a>;;-4.97;Boschelli DH, Wu B, Ye F, Durutlic H, Golas JM, Lucas J, Boschelli F.: Facile preparation of new 4-phenylamino-3-quinolinecarbonitrile Src kinase inhibitors via 7-fluoro intermediates: identification of potent 7-amino analogs. Bioorg Med Chem, Volume 16 (1), 2008;PAMPA;0.00001071519305237607
MM473651;MM473651;CC(Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O;NEQYWYXGTJDAKR-JTQLQIEISA-N;354.8;2.92;118955396;CHEMBL4297610;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4325730/target=_blank>CHEMBL4325730</a>;;-4.7;Caravella JA, Lin J, Diebold RB, Campbell AM, Ericsson A, Gustafson G, Wang Z, Castro J, Clarke A, Gotur D, Josephine HR, Katz M, Kershaw M, Yao L, Toms AV, Barr KJ, Dinsmore CJ, Walker D, Ashwell S, Lu W.: Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor. J Med Chem, Volume 63 (4), 2020;PAMPA;0.000019952623149688786
MM473830;MM473830;CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1;VIQCWEGEHRBLAC-UHFFFAOYSA-N;520.62;3.42;44230999;CHEMBL4297666;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4326157/target=_blank>CHEMBL4326157</a>;;-4.55;Iwamura R, Tanaka M, Okanari E, Kirihara T, Odani-Kawabata N, Shams N, Yoneda K.: Identification of a Selective, Non-Prostanoid EP2 Receptor Agonist for the Treatment of Glaucoma: Omidenepag and its Prodrug Omidenepag Isopropyl. J Med Chem, Volume 61 (15), 2018;PAMPA;0.00002818382931264455
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4223782/target=_blank>CHEMBL4223782</a>;;-7.22;Wodtke R, Hauser C, Ruiz-GĂłmez G, JĂ¤ckel E, Bauer D, Lohse M, Wong A, Pufe J, Ludwig FA, Fischer S, Hauser S, Greif D, Pisabarro MT, Pietzsch J, Pietsch M, LĂ¶ser R.: N<sup>Îµ</sup>-Acryloyllysine Piperazides as Irreversible Inhibitors of Transglutaminase 2: Synthesis, Structure-Activity Relationships, and Pharmacokinetic Profiling. J Med Chem, Volume 61 (10), 2018;PAMPA;0.00000006025595860743581
MM473716;MM473716;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Br)cn(C)c(=O)c2[nH]1;ZOAMPPWASMABDR-UHFFFAOYSA-N;572.48;4.94;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.98;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000010471285480508985
MM472879;MM472879;O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4nnc(C5CCC5)o4)cn3)cc2)CC1;MPSPDEXLSVLZRT-QAQDUYKDSA-N;432.52;5.89;155511086;CHEMBL4434994;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4307359/target=_blank>CHEMBL4307359</a>;;-5.8;Harrison TJ, Bauer D, Berdichevsky A, Chen X, Duvadie R, Hoogheem B, Hatsis P, Liu Q, Mao J, Miduturu V, Rocheford E, Zecri F, Zessis R, Zheng R, Zhu Q, Streeper R, Patel SJ.: Successful Strategies for Mitigation of a Preclinical Signal for Phototoxicity in a DGAT1 Inhibitor. ACS Med Chem Lett, Volume 10 (8), 2019;PAMPA;0.000001584893192461114
MM473657;MM473657;CN(C)CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1;OTJCUPAITLBALS-UHFFFAOYSA-N;389.5;4.01;155511547;CHEMBL4436040;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.61;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.0000024547089156850284
MM473682;MM473682;O=C(c1ccccn1)N1CCCC(c2cc3ncccc3[nH]2)C1;BWWDNXKYAUAMIX-UHFFFAOYSA-N;306.37;2.98;155511843;CHEMBL4436506;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.63;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000023442288153199226
MM474726;MM474726;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCCC4)CC3)c[nH]c12;ROHVMXPLAXOWHS-UHFFFAOYSA-N;494.66;3.93;11705934;CHEMBL4436805;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.8;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00001584893192461114
MM473633;MM473633;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)CS(=O)(=O)O)CC2)n1;JCNVRKBMXOPADG-UHFFFAOYSA-N;697.24;2.36;155513533;CHEMBL4439020;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.56;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.00000002754228703338169
MM473718;MM473718;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C#N)cn(C)c(=O)c2[nH]1;GDGJQPSTAOPEFI-UHFFFAOYSA-N;518.6;4.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.82;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000015135612484362071
MM473681;MM473681;N#Cc1ccc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)cc1;JCACGVWVECBJKF-UHFFFAOYSA-N;330.39;3.45;155515502;CHEMBL4442071;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.42;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.00000038018939632056126
MM473687;MM473687;Cn1nccc1C(=O)N1CCCC(c2cc3ncccc3[nH]2)C1;DJGUBJNSDYCHOS-UHFFFAOYSA-N;309.37;2.32;110236411;CHEMBL4442402;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.99;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000010232929922807537
MM473728;MM473728;COc1cc2[nH]c(=O)c(C(C)Nc3ncc(C#N)c(OC)n3)cc2cc1Cl;DIDCUOGCZYTDKE-VIFPVBQESA-N;385.81;3.03;118953591;CHEMBL4442678;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4360263/target=_blank>CHEMBL4360263</a>;;-4.9;Lin J, Lu W, Caravella JA, Campbell AM, Diebold RB, Ericsson A, Fritzen E, Gustafson GR, Lancia DR, Shelekhin T, Wang Z, Castro J, Clarke A, Gotur D, Josephine HR, Katz M, Diep H, Kershaw M, Yao L, Kauffman G, Hubbs SE, Luke GP, Toms AV, Wang L, Bair KW, Barr KJ, Dinsmore C, Walker D, Ashwell S.: Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J Med Chem, Volume 62 (14), 2019;PAMPA;0.000012589254117941661
MM473697;MM473697;COc1ccc2[nH]c(C3CCCN(C(=O)c4ccc(F)cc4)C3)cc2n1;QWKVPQREGQLXFO-UHFFFAOYSA-N;353.4;3.73;155516518;CHEMBL4443863;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-4.84;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.00001445439770745928
MM473690;MM473690;O=C(c1cc(C(F)(F)F)no1)N1CCCC(c2cc3ncccc3[nH]2)C1;MNKDWPQWYVYQPR-UHFFFAOYSA-N;364.33;3.59;155516917;CHEMBL4444033;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.46;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000003467368504525317
MM473702;MM473702;CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O;AONMVAKCMAYUDD-UHFFFAOYSA-N;445.47;1.31;138594242;CHEMBL4445363;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-5.52;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.0000030199517204020193
MM473678;MM473678;O=C(c1ccccc1)N1CCCC(c2cc3ncccc3[nH]2)C1;PFNLTZRVHPTCMC-UHFFFAOYSA-N;305.38;3.58;155518206;CHEMBL4446224;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.54;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000002884031503126606
MM474738;MM474738;COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C;FSMTUHGXWGJNKK-UHFFFAOYSA-N;449.49;3.13;145925666;CHEMBL4446421;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4357144/target=_blank>CHEMBL4357144</a>;;-6.93;Jiang F, Hu Q, Zhang Z, Li H, Li H, Zhang D, Li H, Ma Y, Xu J, Chen H, Cui Y, Zhi Y, Zhang Y, Xu J, Zhu J, Lu T, Chen Y.: Discovery of Benzo[<i>cd</i>]indol-2(1<i>H</i>)-ones and Pyrrolo[4,3,2-<i>de</i>]quinolin-2(1<i>H</i>)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J Med Chem, Volume 62 (24), 2019;PAMPA;0.00000011748975549395303
MM473683;MM473683;O=C(c1cccc(C(F)(F)F)n1)N1CCCC(c2cc3ncccc3[nH]2)C1;IQZZJWFSJULHCV-UHFFFAOYSA-N;374.37;4;155518648;CHEMBL4446610;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.23;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000005888436553555884
MM473658;MM473658;COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1;JRVSFZKYQCETAH-OAHLLOKOSA-N;332.4;4.25;51003130;CHEMBL4448806;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.71;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000019498445997580456
MM473700;MM473700;O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2;FZQYCOUBRJEYBC-UHFFFAOYSA-N;416.47;2.28;137701512;CHEMBL4448872;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-5.7;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.0000019952623149688787
MM473704;MM473704;CC1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC(C)O1;KZUPFZKALLNBBV-CALCHBBNSA-N;510.61;2.42;138594194;CHEMBL4449082;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-4.91;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.00001230268770812381
MM473636;MM473636;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)C3C(C(=O)O)C(C(=O)O)C3C(=O)O)CC2)n1;CZCGARLOFSDTBA-UHFFFAOYSA-N;789.27;2.2;155522217;CHEMBL4451230;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.91;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000000012302687708123811
MM473727;MM473727;COc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N;QAFWVLDKBWIXLX-VIFPVBQESA-N;355.79;3.02;118953858;CHEMBL4451408;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4360263/target=_blank>CHEMBL4360263</a>;;-4.74;Lin J, Lu W, Caravella JA, Campbell AM, Diebold RB, Ericsson A, Fritzen E, Gustafson GR, Lancia DR, Shelekhin T, Wang Z, Castro J, Clarke A, Gotur D, Josephine HR, Katz M, Diep H, Kershaw M, Yao L, Kauffman G, Hubbs SE, Luke GP, Toms AV, Wang L, Bair KW, Barr KJ, Dinsmore C, Walker D, Ashwell S.: Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J Med Chem, Volume 62 (14), 2019;PAMPA;0.000018197008586099827
MM473695;MM473695;O=C(c1ccccc1)N1CCCC(c2cc3ncccn3n2)C1;GXMLCAAABYAZAI-UHFFFAOYSA-N;306.37;2.75;155522320;CHEMBL4451502;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-4.78;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000016595869074375598
MM473724;MM473724;CCNC(=O)c1cc2c(-c3ccccc3Cc3c(C)cccc3C)cn(C)c(=O)c2[nH]1;CESAFSCPFRQYED-UHFFFAOYSA-N;413.52;4.49;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.42;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000003801893963205613
MM473654;MM473654;CCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1;GMIZJSJFNDLUOV-UHFFFAOYSA-N;332.4;4.08;155523817;CHEMBL4454552;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.74;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000018197008586099827
MM473710;MM473710;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1;PAKGLIDSBPIWCA-UHFFFAOYSA-N;515.54;4.15;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.5;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000003162277660168379
MM473714;MM473714;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3F)cn(C)c(=O)c2[nH]1;CMCPHDRIQLBEGG-UHFFFAOYSA-N;511.58;4.32;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.81;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000015488166189124828
MM472936;MM472936;CCCCc1ccc(C(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1;NUEAGESSSAENGD-MGBGTMOVSA-N;631.86;4.45;44577896;CHEMBL445493;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967980/target=_blank>CHEMBL967980</a>;;-5.14;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;PAMPA;0.000007244359600749906
MM473725;MM473725;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3c(C)cccc3C)cn(C)c(=O)c2[nH]1;FSBNPJYGIOIOPL-UHFFFAOYSA-N;491.61;4.36;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.05;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00000891250938133746
MM474731;MM474731;NCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1;AWEOCCDQVPBWPZ-UHFFFAOYSA-N;426.54;2.4;11611619;CHEMBL4457925;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-6.52;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.0000003019951720402019
MM473699;MM473699;NCc1cccc(C2CCN(C(=O)C=Cc3ccc(O)c(O)c3)CC2)c1;VOAAOCWLJBGRLO-FNORWQNLSA-N;352.43;2.98;52933710;CHEMBL4459083;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4344458/target=_blank>CHEMBL4344458</a>;;-8;Giardina SF, Werner DS, Pingle M, Feinberg PB, Foreman KW, Bergstrom DE, Arnold LD, Barany F.: Novel, Self-Assembling Dimeric Inhibitors of Human Î˛ Tryptase. J Med Chem, Volume 63 (6), 2020;PAMPA;0.00000001
MM473659;MM473659;COc1cccc(C(C)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1;JEFRBITWIOXMNQ-CQSZACIVSA-N;350.39;4.39;68515257;CHEMBL4459800;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.83;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000014791083881682072
MM473689;MM473689;CC(C)(C)c1cc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)on1;SEEMNNCNSOUAFK-UHFFFAOYSA-N;352.44;3.87;155527689;CHEMBL4460126;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.53;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000002951209226666384
MM473661;MM473661;COc1cccc(C(C)NC(=O)c2ccc(-c3ccncn3)cc2)c1;MBRVCJRFWYHVHE-CQSZACIVSA-N;333.39;3.64;155527821;CHEMBL4460511;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.71;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000019498445997580456
MM474723;MM474723;c1ccc(CCc2nc3ncc(-c4ccco4)cc3[nH]2)cc1;ZZFHGBAWBUYRGR-UHFFFAOYSA-N;289.34;4;23025554;CHEMBL4461223;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323082/target=_blank>CHEMBL4323082</a>;;-4.48;Takada H, Kaieda A, Tawada M, Nagino T, Sasa K, Oikawa T, Oki A, Sameshima T, Miyamoto K, Miyamoto M, Kokubu Y, Tozawa R, Sakurai H, Saito B.: Identification of 2,6-Disubstituted 3H-Imidazo[4,5-b]pyridines as Therapeutic Agents for Dysferlinopathies through Phenotypic Screening on Patient-Derived Induced Pluripotent Stem Cells. J Med Chem, Volume 62 (20), 2019;PAMPA;0.000033113112148259076
MM473720;MM473720;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3cc(C)cc(C)c3)cn(C)c(=O)c2[nH]1;TXUGGVDAFKSHBC-UHFFFAOYSA-N;507.61;4.49;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.51;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000003090295432513592
MM474727;MM474727;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCCCC4)CC3)c[nH]c12;VPANJYSDPHFHOO-UHFFFAOYSA-N;508.69;4.32;11555269;CHEMBL4462412;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.62;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.0000239883291901949
MM473717;MM473717;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1;OPEBMJVHBSSVLY-UHFFFAOYSA-N;507.61;4.49;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.11;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00000776247116628691
MM473691;MM473691;CC(C)(O)c1cc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)on1;ALQNTWYDXLVNEG-UHFFFAOYSA-N;354.41;2.8;155529693;CHEMBL4463006;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.35;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000004466835921509635
MM473639;MM473639;Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCCC3C)ccc2n1;NJNBEEGJKOFJCB-HXUWFJFHSA-N;451.62;3.43;155529825;CHEMBL4463918;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.61;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000000024547089156850285
MM473665;MM473665;COc1cccc(C(C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCCC(CN)C2)c1;GVEIJKANJLOMJH-MOPGFXCFSA-N;445.57;3.82;155531372;CHEMBL4465725;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.6;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.0000025118864315095823
MM474728;MM474728;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCOCC4)CC3)c[nH]c12;GMIQJWKIKIPZJZ-UHFFFAOYSA-N;510.66;3.17;11598695;CHEMBL4465957;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.5;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000031622776601683795
MM472881;MM472881;Cc1ncnc2c1c1c(ccn1C)n2C1OC(CO)C(O)C1O;FFIKXEFPABQZHN-QGMIFYJMSA-N;318.33;-0.16;134229912;CHEMBL4467186;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4330289/target=_blank>CHEMBL4330289</a>;;-6.87;Tokarenko A, LiĹˇkovĂˇ B, SmoleĹ„ S, TĂˇborskĂˇ N, TichĂ˝ M, GurskĂˇ S, PerlĂ­kovĂˇ P, Frydrych I, TlouĹˇt'ovĂˇ E, Znojek P, MertlĂ­kovĂˇ-KaiserovĂˇ H, PoĹˇtovĂˇ SlavÄ›tĂ­nskĂˇ L, Pohl R, KlepetĂˇĹ™ovĂˇ B, Khalid NU, Wenren Y, Laposa RR, DĹľubĂˇk P, HajdĂşch M, Hocek M.: Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides. J Med Chem, Volume 61 (20), 2018;PAMPA;0.00000013489628825916533
MM473668;MM473668;CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1;VAMDLIMJLAPZGX-QGZVFWFLSA-N;360.46;5.03;155533862;CHEMBL4469434;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.73;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000018620871366628657
MM473715;MM473715;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Cl)cn(C)c(=O)c2[nH]1;OCYNKQMSOZDDMV-UHFFFAOYSA-N;528.03;4.83;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.56;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000002754228703338169
MM473631;MM473631;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCNC(=O)OC(C)(C)C)CC2)n1;ZKQTVBGLURSDIR-UHFFFAOYSA-N;675.26;4.88;155534423;CHEMBL4469856;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-8.19;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000000006456542290346562
MM473711;MM473711;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1;YHGHNENRTHFHIW-UHFFFAOYSA-N;493.59;4.18;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.43;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.0000037153522909717276
MM473685;MM473685;Cc1nc(C)c(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)o1;HAZWCBBZPXYGHA-UHFFFAOYSA-N;324.38;3.19;155534937;CHEMBL4471120;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.81;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000015488166189124828
MM473634;MM473634;NCc1cccc(C(=O)N2CCC(CCCCNC(=O)C=Cc3cccnc3)CC2)c1;WEPGGNXWWVQUNN-MDZDMXLPSA-N;420.56;3.39;155534963;CHEMBL4471163;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.04;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.00000009120108393559096
MM473660;MM473660;COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1;HSMAACWXVBSPJQ-CQSZACIVSA-N;350.39;4.39;68513301;CHEMBL4472858;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.67;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000021379620895022323
MM473679;MM473679;O=C(c1ccc(F)cc1)N1CCCC(c2cc3ncccc3[nH]2)C1;YDVZODJEUINLGA-UHFFFAOYSA-N;323.37;3.72;155536318;CHEMBL4473162;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.2;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000000630957344480193
MM474739;MM474739;COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccc(C)o4)cc13)C(=O)N2C;LXMRIQOUXRGUQR-UHFFFAOYSA-N;448.5;4.81;155536305;CHEMBL4473458;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4357144/target=_blank>CHEMBL4357144</a>;;-8.22;Jiang F, Hu Q, Zhang Z, Li H, Li H, Zhang D, Li H, Ma Y, Xu J, Chen H, Cui Y, Zhi Y, Zhang Y, Xu J, Zhu J, Lu T, Chen Y.: Discovery of Benzo[<i>cd</i>]indol-2(1<i>H</i>)-ones and Pyrrolo[4,3,2-<i>de</i>]quinolin-2(1<i>H</i>)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis. J Med Chem, Volume 62 (24), 2019;PAMPA;0.000000006025595860743569
MM474733;MM474733;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCN4CCOCC4)CC3)c[nH]c12;IBHBSLBQSHEYEW-UHFFFAOYSA-N;496.63;2.78;11641780;CHEMBL4473469;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.51;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00003090295432513592
MM473632;MM473632;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCN)CC2)n1;VYEYNLSRVXXGPW-UHFFFAOYSA-N;575.14;3.31;118226293;CHEMBL4474070;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.25;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000000056234132519034905
MM473655;MM473655;CCCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1;LFGRESLGCGHUEH-UHFFFAOYSA-N;346.43;4.47;155538567;CHEMBL4476761;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.79;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.0000162181009735893
MM473721;MM473721;CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1;MYOFYUNIPWRAOL-UHFFFAOYSA-N;493.59;4.1;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.97;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00001071519305237607
MM472923;MM472923;Clc1ccccc1C1Cc2nccn2C1;SPZWSHWMHHYVPO-UHFFFAOYSA-N;218.69;2.88;44574935;CHEMBL449284;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.29;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00005128613839913648
MM472931;MM472931;CC(C)CNc1nc(C#N)nc(N2CCOCC2)c1N;LADNPCFYVROVIW-UHFFFAOYSA-N;276.34;0.83;25256832;CHEMBL450061;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021996/target=_blank>CHEMBL1021996</a>;;-4.57;Morley AD, Kenny PW, Burton B, Heald RA, Macfaul PA, Mullett J, Page K, Porres SS, Ribeiro LR, Smith P, Ward S, Wilkinson TJ.: 5-Aminopyrimidin-2-ylnitriles as cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 19 (6), 2009;PAMPA;0.00002691534803926914
MM472026;MM472026;Cc1cc(CC(NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12;;644.8;4.62;44593666;CHEMBL450668;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3773901/target=_blank>CHEMBL3773901</a>;;-5.96;Civiello RL, Han X, Beno BR, Chaturvedula PV, Herbst JJ, Xu C, Conway CM, Macor JE, Dubowchik GM.: Synthesis and SAR of calcitonin gene-related peptide (CGRP) antagonists containing substituted aryl-piperazines and piperidines. Bioorg Med Chem Lett, Volume 26 (4), 2016;PAMPA;0.000001096478196143185
MM473701;MM473701;CN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O;VXRWQCMYTRYKQD-UHFFFAOYSA-N;431.49;1.78;138594235;CHEMBL4518341;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-5.48;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.0000033113112148259077
MM473656;MM473656;O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1;FWFHXPGGGOSSPF-UHFFFAOYSA-N;346.39;3.45;134823958;CHEMBL4522042;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.83;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000014791083881682072
MM474730;MM474730;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCNC4CCCC4)CC3)c[nH]c12;XQIGPOYHURHPMV-UHFFFAOYSA-N;508.69;4.37;68790681;CHEMBL4522110;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.85;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000014125375446227555
MM474729;MM474729;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCCCCC4)CC3)c[nH]c12;RZYUQVVDRRDXNT-UHFFFAOYSA-N;522.72;4.71;68794144;CHEMBL4522601;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.54;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000028840315031266056
MM474732;MM474732;CN(C)CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1;MJWPHYZQZROWPH-UHFFFAOYSA-N;454.6;3;11496203;CHEMBL4529539;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.57;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00002691534803926914
MM473692;MM473692;COc1cc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)on1;SOOXOFOIQRSLHO-UHFFFAOYSA-N;326.36;2.58;155547470;CHEMBL4532870;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.2;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.00000630957344480193
MM474725;MM474725;CCN(CC)CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1;VQIIDCSRXUTGCN-UHFFFAOYSA-N;496.68;4.17;68792332;CHEMBL4536493;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.7;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000019952623149688786
MM473673;MM473673;CCC(C)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)CN(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)NC1=O;XAYYGPXTFXAIPJ-DCUUSGBQSA-N;788;2.16;155548136;CHEMBL4537565;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328889/target=_blank>CHEMBL4328889</a>;;-5.23;Naylor MR, Ly AM, Handford MJ, Ramos DP, Pye CR, Furukawa A, Klein VG, Noland RP, Edmondson Q, Turmon AC, Hewitt WM, Schwochert J, Townsend CE, Kelly CN, Blanco MJ, Lokey RS.: Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000005888436553555884
MM473630;MM473630;Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1;DOBZFFWLHXORTB-UHFFFAOYSA-N;443.96;3.61;11669430;CHEMBL4538000;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.43;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.00000003715352290971728
MM473726;MM473726;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3ccccc3C)cn(C)c(=O)c2[nH]1;OANIEISAWKUQBJ-UHFFFAOYSA-N;477.59;4.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.99;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000010232929922807536
MM473696;MM473696;O=C(c1ccccc1)N1CCCC(c2cn3cccnc3n2)C1;FKGXERUHEQMSPS-UHFFFAOYSA-N;306.37;2.75;155552164;CHEMBL4546859;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.56;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000002754228703338169
MM473684;MM473684;O=C(c1ccc(C(F)(F)F)nc1)N1CCCC(c2cc3ncccc3[nH]2)C1;OUPIDEAYKWCYML-UHFFFAOYSA-N;374.37;4;155552690;CHEMBL4547057;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.05;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000008912509381337459
MM473706;MM473706;CC1CC(C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1;SZOQWJDRAIBTQM-IYBDPMFKSA-N;473.02;4.17;151934891;CHEMBL4547183;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345702/target=_blank>CHEMBL4345702</a>;;-4.44;Bellenie BR, Cheung KJ, Varela A, Pierrat OA, Collie GW, Box GM, Bright MD, Gowan S, Hayes A, Rodrigues MJ, Shetty KN, Carter M, Davis OA, Henley AT, Innocenti P, Johnson LD, Liu M, de Klerk S, Le Bihan YV, Lloyd MG, McAndrew PC, Shehu E, Talbot R, Woodward HL, Burke R, Kirkin V, van Montfort RLM, Raynaud FI, Rossanese OW, Hoelder S.: Achieving In Vivo Target Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J Med Chem, Volume 63 (8), 2020;PAMPA;0.0000363078054770101
MM473694;MM473694;O=C(c1ccccc1)N1CCCC(c2cn3ncccc3n2)C1;MCFCCBZLJGOXFC-UHFFFAOYSA-N;306.37;2.75;155553281;CHEMBL4547396;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-4.86;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000013803842646028839
MM473719;MM473719;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)(F)F)cn(C)c(=O)c2[nH]1;RNNIEDANKZEVPX-UHFFFAOYSA-N;561.58;5.2;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.82;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000015135612484362071
MM473712;MM473712;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3Cl)cn(C)c(=O)c2[nH]1;CVLVVVZJWFPMCQ-UHFFFAOYSA-N;514;4.52;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.86;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000013803842646028839
MM473663;MM473663;COc1cccc(C(C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC(CN)C2)c1;PKLARINHGWEPSR-MSOLQXFVSA-N;431.54;3.43;155550541;CHEMBL4550282;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.85;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.0000014125375446227554
MM474391;MM474391;CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C;WDEFBBTXULIOBB-DOTOQJQBSA-N;273.38;2.77;12546498;CHEMBL4550731;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.5;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000031622776601683795
MM473709;MM473709;CCN(C)C(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1;NVEKHYPVMGLKLG-UHFFFAOYSA-N;515.54;4.1;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-4.8;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00001584893192461114
MM473680;MM473680;COc1ccc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)cc1OC;XDKXEEXTLWFEGQ-UHFFFAOYSA-N;365.43;3.6;155555590;CHEMBL4551602;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.8;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000001584893192461114
MM473713;MM473713;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C(C)(C)C)cn(C)c(=O)c2[nH]1;JXZVUCMTCJJHJS-UHFFFAOYSA-N;535.67;5.17;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.25;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.000005623413251903491
MM473666;MM473666;COc1cccc(C(C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1;SCOXTVBTPMVBKV-QGZVFWFLSA-N;401.51;5.07;155556732;CHEMBL4556370;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.29;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000005128613839913648
MM473664;MM473664;COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@H](CN)C2)c1;GVEIJKANJLOMJH-RTBURBONSA-N;445.57;3.82;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.59;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.0000025703957827688647
MM472880;MM472880;O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cn4)cc3)(CC1)CO2;CQDYBKWJJPPSNB-UHFFFAOYSA-N;460.53;5.2;72188386;CHEMBL4563171;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4307359/target=_blank>CHEMBL4307359</a>;;-7.1;Harrison TJ, Bauer D, Berdichevsky A, Chen X, Duvadie R, Hoogheem B, Hatsis P, Liu Q, Mao J, Miduturu V, Rocheford E, Zecri F, Zessis R, Zheng R, Zhu Q, Streeper R, Patel SJ.: Successful Strategies for Mitigation of a Preclinical Signal for Phototoxicity in a DGAT1 Inhibitor. ACS Med Chem Lett, Volume 10 (8), 2019;PAMPA;0.00000007943282347242822
MM474735;MM474735;NC(=O)c1cc(-c2ccc(F)cc2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12;CKNZVFDNPYSVSS-UHFFFAOYSA-N;386.45;3.37;25071914;CHEMBL4564744;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.55;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00002818382931264455
MM473722;MM473722;CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)C4CC4)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1;OVBFFNLXWQHEOI-UHFFFAOYSA-N;519.62;4.63;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.08;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.00000831763771102671
MM473628;MM473628;NCCOCCOCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1;BXZXQGJRHFJBKR-UHFFFAOYSA-N;511.55;0.93;155559886;CHEMBL4564916;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-8.92;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.0000000012022644346174132
MM474737;MM474737;CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4ccc(F)cc4)cc23)CCS1(=O)=O;YGYGASJNJTYNOL-CQSZACIVSA-N;414.5;4.14;59332591;CHEMBL4565091;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.55;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00002818382931264455
MM472882;MM472882;CSc1ncnc2c1c1c(ccn1C)n2C1OC(CO)C(O)C1O;UZNOKGGVHLKRMJ-PMXXHBEXSA-N;350.4;0.26;134229903;CHEMBL4567695;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4330289/target=_blank>CHEMBL4330289</a>;;-5.69;Tokarenko A, LiĹˇkovĂˇ B, SmoleĹ„ S, TĂˇborskĂˇ N, TichĂ˝ M, GurskĂˇ S, PerlĂ­kovĂˇ P, Frydrych I, TlouĹˇt'ovĂˇ E, Znojek P, MertlĂ­kovĂˇ-KaiserovĂˇ H, PoĹˇtovĂˇ SlavÄ›tĂ­nskĂˇ L, Pohl R, KlepetĂˇĹ™ovĂˇ B, Khalid NU, Wenren Y, Laposa RR, DĹľubĂˇk P, HajdĂşch M, Hocek M.: Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides. J Med Chem, Volume 61 (20), 2018;PAMPA;0.0000020417379446695273
MM473723;MM473723;CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Nc3c(C)cccc3C)cn(C)c(=O)c2[nH]1;SYQXWMGRKFNROA-UHFFFAOYSA-N;492.6;4.05;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4346341/target=_blank>CHEMBL4346341</a>;;-5.44;Sheppard GS, Wang L, Fidanze SD, Hasvold LA, Liu D, Pratt JK, Park CH, Longenecker K, Qiu W, Torrent M, Kovar PJ, Bui M, Faivre E, Huang X, Lin X, Wilcox D, Zhang L, Shen Y, Albert DH, Magoc TJ, Rajaraman G, Kati WM, McDaniel KF.: Discovery of <i>N</i>-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1<i>H</i>-pyrrolo[2,3-<i>c</i>]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain. J Med Chem, Volume 63 (10), 2020;PAMPA;0.0000036307805477010103
MM474298;MM474298;O=C(NC1CCC(O)CC1)c1[nH]ncc1NC(=O)c1c(F)cccc1F;IZIPWCFRXVNDNX-MGCOHNPYSA-N;364.35;1.97;24971320;CHEMBL457177;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151788/target=_blank>CHEMBL4151788</a>;;-4.51;Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J.: Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss. J Med Chem, Volume 61 (17), 2018;PAMPA;0.00003090295432513592
MM473693;MM473693;O=C(c1ccccc1)N1CCCC(c2nc3ncccc3[nH]2)C1;JZHLZZNVUDHUFP-UHFFFAOYSA-N;306.37;2.98;155563662;CHEMBL4574040;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.61;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000024547089156850284
MM473642;MM473642;CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1;KHNUPLUQJFLSLN-UHFFFAOYSA-N;458.61;4.89;155560887;CHEMBL4574818;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4324521/target=_blank>CHEMBL4324521</a>;;-5.96;Tassini S, Langron E, Delang L, Mirabelli C, Lanko K, Crespan E, Kissova M, Tagliavini G, FontĂ˛ G, Bertoni S, Palese S, Giorgio C, Ravanetti F, Ragionieri L, Zamperini C, Mancini A, Dreassi E, Maga G, Vergani P, Neyts J, Radi M.: Multitarget CFTR Modulators Endowed with Multiple Beneficial Side Effects for Cystic Fibrosis Patients: Toward a Simplified Therapeutic Approach â€ . J Med Chem, Volume 62 (23), 2019;PAMPA;0.000001096478196143185
MM474736;MM474736;CC1(C)CC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CCS1(=O)=O;PZNOTHUZGPKYEZ-UHFFFAOYSA-N;396.51;4;59332600;CHEMBL4577079;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.48;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.000033113112148259076
MM473640;MM473640;Cc1nn(CCOCCOCCNC(=O)OC(C)(C)C)cc1-c1ccc2cc(CCN3CCCC3C)ccc2n1;AFOHSYLABSAJBV-HSZRJFAPSA-N;551.73;4.99;155565722;CHEMBL4579195;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-6.06;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.0000008709635899560814
MM473686;MM473686;O=C(c1cc(C(F)(F)F)[nH]n1)N1CCCC(c2cc3ncccc3[nH]2)C1;UCYDPBRUQDHQIG-UHFFFAOYSA-N;363.34;3.32;155561248;CHEMBL4581455;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-6.06;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.0000008709635899560814
MM473703;MM473703;CN1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1;PAMGRUFJDHRZSY-UHFFFAOYSA-N;495.6;1.56;138594570;CHEMBL4582280;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4345400/target=_blank>CHEMBL4345400</a>;;-4.89;Shirai F, Mizutani A, Yashiroda Y, Tsumura T, Kano Y, Muramatsu Y, Chikada T, Yuki H, Niwa H, Sato S, Washizuka K, Koda Y, Mazaki Y, Jang MK, Yoshida H, Nagamori A, Okue M, Watanabe T, Kitamura K, Shitara E, Honma T, Umehara T, Shirouzu M, Fukami T, Seimiya H, Yoshida M, Koyama H.: Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer. J Med Chem, Volume 63 (8), 2020;PAMPA;0.000012882495516931348
MM473698;MM473698;NCc1cccc(C2CCN(C(=O)c3cccc4ccc(B(O)O)cc34)CC2)c1;GNVCVDWHRVFTIC-UHFFFAOYSA-N;388.28;2;52933216;CHEMBL4584645;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4344458/target=_blank>CHEMBL4344458</a>;;-5.69;Giardina SF, Werner DS, Pingle M, Feinberg PB, Foreman KW, Bergstrom DE, Arnold LD, Barany F.: Novel, Self-Assembling Dimeric Inhibitors of Human Î˛ Tryptase. J Med Chem, Volume 63 (6), 2020;PAMPA;0.0000020417379446695273
MM473662;MM473662;COc1cccc(C(C)NC(=O)c2ccc(-c3ccnnc3)cc2)c1;FCHCWQPKXAUAEQ-CQSZACIVSA-N;333.39;3.64;155557555;CHEMBL4584824;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-4.9;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000012589254117941661
MM472883;MM472883;Cc1ncnc2c1c1occc1n2C1OC(CO)C(O)C1O;FFRYCGOSSQOBHH-IDTAVKCVSA-N;305.29;0.1;134229890;CHEMBL4585910;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4330289/target=_blank>CHEMBL4330289</a>;;-6.88;Tokarenko A, LiĹˇkovĂˇ B, SmoleĹ„ S, TĂˇborskĂˇ N, TichĂ˝ M, GurskĂˇ S, PerlĂ­kovĂˇ P, Frydrych I, TlouĹˇt'ovĂˇ E, Znojek P, MertlĂ­kovĂˇ-KaiserovĂˇ H, PoĹˇtovĂˇ SlavÄ›tĂ­nskĂˇ L, Pohl R, KlepetĂˇĹ™ovĂˇ B, Khalid NU, Wenren Y, Laposa RR, DĹľubĂˇk P, HajdĂşch M, Hocek M.: Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides. J Med Chem, Volume 61 (20), 2018;PAMPA;0.00000013182567385564074
MM473667;MM473667;COc1cccc(C(C)NC(=O)c2ccc(-c3ccnc(NCCCO)c3)cc2)c1;JITJVUCWRMTDAV-QGZVFWFLSA-N;405.5;4.04;155567304;CHEMBL4588929;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4328672/target=_blank>CHEMBL4328672</a>;;-5.04;Hobson AD, Judge RA, Aguirre AL, Brown BS, Cui Y, Ding P, Dominguez E, DiGiammarino E, Egan DA, Freiberg GM, Gopalakrishnan SM, Harris CM, Honore MP, Kage KL, Kapecki NJ, Ling C, Ma J, Mack H, Mamo M, Maurus S, McRae B, Moore NS, Mueller BK, Mueller R, Namovic MT, Patel K, Pratt SD, Putman CB, Queeney KL, Sarris KK, Schaffter LM, Stoll V, Vasudevan A, Wang L, Wang L, Wirthl W, Yach K.: Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem, Volume 61 (24), 2018;PAMPA;0.000009120108393559096
MM473637;MM473637;Cc1nn(CCOCCOCCNC(=O)C2C(C(=O)O)C(C(=O)O)C2C(=O)O)cc1-c1ccc2cc(CCN3CCCC3C)ccc2n1;UPIRPVAFRMKUTD-QNYSQSKBSA-N;665.74;2.32;155567862;CHEMBL4590119;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.88;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000000013182567385564074
MM474734;MM474734;NC(=O)c1cc(-c2ccccc2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12;XNXQMKGGFGDFEC-UHFFFAOYSA-N;368.46;3.23;24944518;CHEMBL4590548;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4329666/target=_blank>CHEMBL4329666</a>;;-4.56;Kerns JK, Busch-Petersen J, Fu W, Boehm JC, Nie H, Muratore M, Bullion A, Lin G, Li H, Davis R, Lin X, Lakdawala AS, Cousins R, Field R, Payne J, Miller DD, Bamborough P, Christopher JA, Baldwin I, Osborn RR, Yonchuk J, Webb E, Rumsey WL.: 3,5-Disubstituted-indole-7-carboxamides as IKKÎ˛ Inhibitors: Optimization of Oral Activity via the C3 Substituent. ACS Med Chem Lett, Volume 9 (12), 2018;PAMPA;0.00002754228703338169
MM473688;MM473688;O=C(c1cc(C2CC2)no1)N1CCCC(c2cc3ncccc3[nH]2)C1;GEMRJPCLJHHBIJ-UHFFFAOYSA-N;336.4;3.45;155568600;CHEMBL4591379;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4343676/target=_blank>CHEMBL4343676</a>;;-5.5;Koovits PJ, Dessoy MA, Matheeussen A, Maes L, Caljon G, Mowbray CE, Kratz JM, Dias LC.: Structure-activity relationship of 4-azaindole-2-piperidine derivatives as agents against Trypanosoma cruzi. Bioorg Med Chem Lett, Volume 30 (1), 2020;PAMPA;0.000003162277660168379
MM472884;MM472884;CSc1ncnc2c1c1occc1n2C1OC(CO)C(O)C1O;SWQLIPCORWXTQV-AKAIJSEGSA-N;337.36;0.51;134229926;CHEMBL4591383;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4330289/target=_blank>CHEMBL4330289</a>;;-5.99;Tokarenko A, LiĹˇkovĂˇ B, SmoleĹ„ S, TĂˇborskĂˇ N, TichĂ˝ M, GurskĂˇ S, PerlĂ­kovĂˇ P, Frydrych I, TlouĹˇt'ovĂˇ E, Znojek P, MertlĂ­kovĂˇ-KaiserovĂˇ H, PoĹˇtovĂˇ SlavÄ›tĂ­nskĂˇ L, Pohl R, KlepetĂˇĹ™ovĂˇ B, Khalid NU, Wenren Y, Laposa RR, DĹľubĂˇk P, HajdĂşch M, Hocek M.: Synthesis and Cytotoxic and Antiviral Profiling of Pyrrolo- and Furo-Fused 7-Deazapurine Ribonucleosides. J Med Chem, Volume 61 (20), 2018;PAMPA;0.0000010232929922807537
MM472965;MM472965;Cc1ccc(C)c(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1;WQCDXFCLSJKPFB-GUYCJALGSA-N;555.48;1.59;44570509;CHEMBL464037;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.38;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000004168693834703355
MM472964;MM472964;Cc1ccc(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)cc1C;PDYZTSBNHZTQRX-GUYCJALGSA-N;555.48;1.59;44570510;CHEMBL464038;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.43;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000037153522909717276
MM472962;MM472962;CC(NC(=O)C(=O)NCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;KQRRQQVJYJAUOH-VFZGTOFNSA-N;596.32;2.28;44570542;CHEMBL465092;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.57;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000026915348039269138
MM472974;MM472974;CC(NC(=O)C(=O)NCc1c(Cl)cccc1Cl)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;OXXVIIFSOFDDMQ-VFZGTOFNSA-N;596.32;2.28;44570589;CHEMBL465449;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.34;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000004570881896148752
MM472975;MM472975;CC(NC(=O)C(=O)NCc1cc(Cl)cc(Cl)c1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;HOUYHRJRNPINGW-VFZGTOFNSA-N;596.32;2.28;44570590;CHEMBL465450;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.59;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000025703957827688647
MM472920;MM472920;Clc1ccccc1C1CCc2nc[nH]c2C1;QJISVABLQCOWQF-UHFFFAOYSA-N;232.71;3.34;44574874;CHEMBL465599;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.47;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.000033884415613920276
MM472963;MM472963;CC(NC(=O)C(=O)NCc1cccc(Cl)c1Cl)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;TZXQGLNSFUEYKD-XPTSAGLGSA-N;596.32;2.28;44570541;CHEMBL465933;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.51;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000003090295432513592
MM472918;MM472918;c1ccc(C2CCc3nc[nH]c3C2)cc1;FNAMNTIDTBOHMV-UHFFFAOYSA-N;198.27;2.68;44593577;CHEMBL466296;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.33;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00004677351412871981
MM472933;MM472933;Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1;JTRRVYQZHXAOGI-UHFFFAOYSA-N;550.44;7.91;25220917;CHEMBL466323;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL980678/target=_blank>CHEMBL980678</a>;;-6.72;Feng S, Yang M, Zhang Z, Wang Z, Hong D, Richter H, Benson GM, Bleicher K, Grether U, Martin RE, Plancher JM, Kuhn B, Rudolph MG, Chen L.: Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist. Bioorg Med Chem Lett, Volume 19 (9), 2009;PAMPA;0.00000019054607179632483
MM472979;MM472979;Cc1ccc(C)c(CCNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1;IRXSNMCFWBVFSF-KSSFIOAISA-N;569.51;1.63;44569932;CHEMBL466408;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.37;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000004265795188015926
MM472935;MM472935;COc1ccc(Cl)c(-c2noc(C(C)C)c2COc2ccc(-c3ccc4c(C(=O)O)cn(C)c4c3)c(C)c2)n1;LOUFJUUIECUECD-UHFFFAOYSA-N;546.02;7.27;44143580;CHEMBL466887;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL980678/target=_blank>CHEMBL980678</a>;;-6.15;Feng S, Yang M, Zhang Z, Wang Z, Hong D, Richter H, Benson GM, Bleicher K, Grether U, Martin RE, Plancher JM, Kuhn B, Rudolph MG, Chen L.: Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist. Bioorg Med Chem Lett, Volume 19 (9), 2009;PAMPA;0.0000007079457843841374
MM473122;MM473122;Cc1nc(N)c2ncn(C3OC(CN(C)CC=CCN)C(O)C3O)c2n1;MTDBNJKMVASAKC-LNNUBQDUSA-N;363.42;-1.22;44574108;CHEMBL467047;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1653937/target=_blank>CHEMBL1653937</a>;;-6.66;Barker RH, Liu H, Hirth B, Celatka CA, Fitzpatrick R, Xiang Y, Willert EK, Phillips MA, Kaiser M, Bacchi CJ, Rodriguez A, Yarlett N, Klinger JD, Sybertz E.: Novel S-adenosylmethionine decarboxylase inhibitors for the treatment of human African trypanosomiasis. Antimicrob Agents Chemother, Volume 53 (5), 2009;PAMPA;0.0000002187761623949552
MM472939;MM472939;Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12;LTGPAFCQBMWTBC-UHFFFAOYSA-N;466.59;4.78;24825721;CHEMBL467069;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007491/target=_blank>CHEMBL1007491</a>;;-6.55;Boschelli DH, Wang D, Prashad AS, Subrath J, Wu B, Niu C, Lee J, Yang X, Brennan A, Chaudhary D.: Optimization of 5-phenyl-3-pyridinecarbonitriles as PKCtheta inhibitors. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000002818382931264455
MM472924;MM472924;Clc1ccc(C2Cc3nccn3C2)cc1;NMYFTUWMFYFIEY-UHFFFAOYSA-N;218.69;2.88;44574936;CHEMBL467495;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.47;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.000033884415613920276
MM472925;MM472925;COc1ccccc1C1Cc2nccn2C1;JOZLKCRZSXEYJL-UHFFFAOYSA-N;214.27;2.23;44574937;CHEMBL467688;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.24;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.000057543993733715664
MM472928;MM472928;FC(F)Oc1ccccc1C1Cc2nccn2C1;DCZFXJLVCNQIPP-UHFFFAOYSA-N;250.25;2.82;44574987;CHEMBL467915;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.46;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00003467368504525317
MM472929;MM472929;N#Cc1ccccc1C1Cc2nccn2C1;KMOFNRDXTFJLAO-UHFFFAOYSA-N;209.25;2.09;44219719;CHEMBL467916;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.64;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00002290867652767775
MM473123;MM473123;CN(CC=CCN)CC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O;DVPZNDPOWUEVAP-UKSTWOGXSA-N;383.84;-0.87;25141896;CHEMBL468092;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1653937/target=_blank>CHEMBL1653937</a>;;-6.44;Barker RH, Liu H, Hirth B, Celatka CA, Fitzpatrick R, Xiang Y, Willert EK, Phillips MA, Kaiser M, Bacchi CJ, Rodriguez A, Yarlett N, Klinger JD, Sybertz E.: Novel S-adenosylmethionine decarboxylase inhibitors for the treatment of human African trypanosomiasis. Antimicrob Agents Chemother, Volume 53 (5), 2009;PAMPA;0.000000363078054770101
MM474396;MM474396;CC(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4ncsc34)o2)c1;KODBDIFHMBDFOH-LBPRGKRZSA-N;513.51;4.18;44219611;CHEMBL468927;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971421/target=_blank>CHEMBL971421</a>;;-4.57;Huynh T, Chen Z, Pang S, Geng J, Bandiera T, Bindi S, Vianello P, Roletto F, Thieffine S, Galvani A, Vaccaro W, Poss MA, Trainor GL, Lorenzi MV, Gottardis M, Jayaraman L, Purandare AV.: Optimization of pyrazole inhibitors of Coactivator Associated Arginine Methyltransferase 1 (CARM1). Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00002691534803926914
MM472932;MM472932;CC(C)c1onc(-c2c(Cl)cncc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)O)c2)c(Cl)c1;CCOJMMHFLKMSGW-VOTSOKGWSA-N;543.83;8.27;44143575;CHEMBL469135;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL980678/target=_blank>CHEMBL980678</a>;;-7.05;Feng S, Yang M, Zhang Z, Wang Z, Hong D, Richter H, Benson GM, Bleicher K, Grether U, Martin RE, Plancher JM, Kuhn B, Rudolph MG, Chen L.: Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist. Bioorg Med Chem Lett, Volume 19 (9), 2009;PAMPA;0.00000008912509381337459
MM472976;MM472976;Cc1ccccc1CCNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;RNKVSYPRGAILIK-GUYCJALGSA-N;555.48;1.32;44570622;CHEMBL472828;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.8;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000001584893192461114
MM472977;MM472977;Cc1cccc(CCNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1;XVZQSTFHSSMRCP-GUYCJALGSA-N;555.48;1.32;44570623;CHEMBL473032;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.77;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000001698243652461746
MM472978;MM472978;Cc1ccc(CCNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1;FIWUHSLZKDSRRX-KSSFIOAISA-N;569.51;1.63;44570624;CHEMBL473033;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.13;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000007413102413009177
MM472966;MM472966;Cc1ccc(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c(C)c1;ZQBGZBYBWNWBDJ-GUYCJALGSA-N;555.48;1.59;44570508;CHEMBL474056;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.4;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000003981071705534969
MM472930;MM472930;CC(C)CNc1nc(C#N)nc(N2CCNCC2)c1N;PCCGUZVUPBIHJH-UHFFFAOYSA-N;275.36;0.41;25256833;CHEMBL474484;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021996/target=_blank>CHEMBL1021996</a>;;-5.7;Morley AD, Kenny PW, Burton B, Heald RA, Macfaul PA, Mullett J, Page K, Porres SS, Ribeiro LR, Smith P, Ward S, Wilkinson TJ.: 5-Aminopyrimidin-2-ylnitriles as cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 19 (6), 2009;PAMPA;0.0000019952623149688787
MM472970;MM472970;CC(NC(=O)C(=O)NCc1ccccc1F)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;PTMBHNACBLDOOT-BONVTDFDSA-N;545.42;1.11;44570427;CHEMBL479621;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-6.52;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000003019951720402019
MM472938;MM472938;COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1;ZZARJEJPLRJJQO-UHFFFAOYSA-N;467.6;6.44;44570884;CHEMBL479835;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL991262/target=_blank>CHEMBL991262</a>;;-5.98;Wu B, Boschelli DH, Lee J, Yang X, Chaudhary D.: Second generation 4-(4-methyl-1H-indol-5-ylamino)-2-phenylthieno[2,3-b]pyridine-5-carbonitrile PKCtheta inhibitors. Bioorg Med Chem Lett, Volume 19 (3), 2009;PAMPA;0.0000010471285480508985
MM472972;MM472972;Cc1cccc(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1;QLZYBGAPTZHWPU-LRDDRELGSA-N;541.45;1.28;44570425;CHEMBL480401;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.92;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000012022644346174132
MM472971;MM472971;Cc1ccc(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)cc1;YWIHNJYCSCLNBC-LRDDRELGSA-N;541.45;1.28;44570426;CHEMBL480402;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.96;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000001096478196143185
MM472973;MM472973;Cc1ccccc1CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;TZZWQKUMLBKMAW-LRDDRELGSA-N;541.45;1.28;44570380;CHEMBL480989;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.89;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000001288249551693135
MM472969;MM472969;CC(NC(=O)C(=O)NCc1cccc(F)c1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;SEDSCLRDBPXFSO-BONVTDFDSA-N;545.42;1.11;44570465;CHEMBL481975;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-6.52;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000003019951720402019
MM472968;MM472968;CC(NC(=O)C(=O)NCc1ccc(F)cc1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;CUUQUNCVQNLLLW-BONVTDFDSA-N;545.42;1.11;44570466;CHEMBL481976;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-6.4;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000003981071705534969
Codeine;MM00470;COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314;OROGSEYTTFOCAN-DNJOTXNNSA-N;299.37;1.5;5284371;CHEMBL485;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.1;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000007943282347242822
MM474297;MM474297;Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C;WJRRGYBTGDJBFX-UHFFFAOYSA-N;371.47;3.38;16747683;CHEMBL488436;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4151788/target=_blank>CHEMBL4151788</a>;;-3.52;Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J.: Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss. J Med Chem, Volume 61 (17), 2018;PAMPA;0.0003019951720402016
MM472954;MM472954;CCN1CCN(CCC=Cc2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1;OYAMULIHRWEUAR-GQCTYLIASA-N;558.16;6.43;25211064;CHEMBL489058;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL991687/target=_blank>CHEMBL991687</a>;;-6.35;Berger DM, Dutia M, Powell D, Floyd MB, Torres N, Mallon R, Wojciechowicz D, Kim S, Feldberg L, Collins K, Chaudhary I.: 4-Anilino-7-alkenylquinoline-3-carbonitriles as potent MEK1 kinase inhibitors. Bioorg Med Chem, Volume 16 (20), 2008;PAMPA;0.0000004466835921509635
MM472820;MM472820;Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccc(S(=O)(=O)F)cc2)C(O)C1O;AQZGKOBMIMVGMG-XNIJJKJLSA-N;453.41;-0.46;133129;CHEMBL490985;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4182564/target=_blank>CHEMBL4182564</a>;;-7.2;Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.: Small molecule inhibitors of anthrax edema factor. Bioorg Med Chem Lett, Volume 28 (2), 2018;PAMPA;0.0000000630957344480193
MM473627;MM473627;O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1;MFFUYEOGICAKCK-UHFFFAOYSA-N;366.4;1.7;11726399;CHEMBL493045;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-7.09;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.00000008128305161640995
MM472951;MM472951;N#Cc1cnc2c(Cl)cc(NCc3cn(CC(=O)O)nn3)cc2c1Nc1ccc(F)c(Cl)c1;BFAVZGMITXUKBS-UHFFFAOYSA-N;486.29;4.58;44143349;CHEMBL495584;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-7.4;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.00000003981071705534969
MM472943;MM472943;N#Cc1cnc2c(Cl)cc(NCc3cn(CCC4CCCN4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;MNOSVXZMVQUZQR-UHFFFAOYSA-N;525.42;5.64;44143350;CHEMBL495585;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.24;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000005754399373371567
MM472944;MM472944;CCCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1;DATRTCJGCFQUHH-UHFFFAOYSA-N;553.47;6.55;44143371;CHEMBL495617;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.32;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.000000478630092322638
MM472940;MM472940;N#Cc1cnc2c(Br)cc(NCc3cn(CC(=O)O)nn3)cc2c1Nc1ccc(F)c(Cl)c1;SHTIVTKXVWFHIV-UHFFFAOYSA-N;530.75;4.69;44143354;CHEMBL495867;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-5.74;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000018197008586099826
MM472900;MM472900;CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1;RBFGIFBKMSGFGJ-UHFFFAOYSA-N;490.56;1.47;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007116/target=_blank>CHEMBL1007116</a>;;-5.48;Pinard E, Alberati D, Borroni E, Fischer H, Hainzl D, Jolidon S, Moreau JL, Narquizian R, Nettekoven M, Norcross RD, Stalder H, Thomas AW.: Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;PAMPA;0.0000033113112148259077
MM472950;MM472950;CC(C)(C)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1;SRNSJXJGQHZBMC-UHFFFAOYSA-N;484.37;6.25;44143346;CHEMBL496590;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-7;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000001
MM472903;MM472903;CC(=O)c1ccc(N2CCN(C(=O)c3cc(C#N)ccc3N3CCOCC3)CC2)c(F)c1;UIOCFWCJDKQTSI-UHFFFAOYSA-N;436.49;2.7;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007116/target=_blank>CHEMBL1007116</a>;;-5.21;Pinard E, Alberati D, Borroni E, Fischer H, Hainzl D, Jolidon S, Moreau JL, Narquizian R, Nettekoven M, Norcross RD, Stalder H, Thomas AW.: Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;PAMPA;0.000006165950018614822
MM472942;MM472942;N#Cc1cnc2c(Br)cc(NCc3cn(CCC4CCCN4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;FIMFYDKNWOUFLC-UHFFFAOYSA-N;569.87;5.75;44143355;CHEMBL497883;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.14;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000007244359600749906
MM472902;MM472902;CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1;WIGSBOSBGAGALY-UHFFFAOYSA-N;504.58;1.74;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007116/target=_blank>CHEMBL1007116</a>;;-5.28;Pinard E, Alberati D, Borroni E, Fischer H, Hainzl D, Jolidon S, Moreau JL, Narquizian R, Nettekoven M, Norcross RD, Stalder H, Thomas AW.: Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;PAMPA;0.000005248074602497723
MM472904;MM472904;CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1;IOSCQMWDOQVSFE-UHFFFAOYSA-N;457.53;2.85;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007116/target=_blank>CHEMBL1007116</a>;;-5.49;Pinard E, Alberati D, Borroni E, Fischer H, Hainzl D, Jolidon S, Moreau JL, Narquizian R, Nettekoven M, Norcross RD, Stalder H, Thomas AW.: Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;PAMPA;0.000003235936569296281
MM472952;MM472952;N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCNCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;YIFLRNURKJVDHB-UHFFFAOYSA-N;511.39;5.42;44143368;CHEMBL498028;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-7.52;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.000000030199517204020194
MM472946;MM472946;CN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1;ZLCJQOQCUYDZNR-UHFFFAOYSA-N;525.42;5.77;44143369;CHEMBL498029;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.41;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000003890451449942805
MM472948;MM472948;N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;XWHXNBMNAZBIQQ-UHFFFAOYSA-N;519.37;5.94;44143351;CHEMBL498222;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.74;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.00000018197008586099824
Quercetin;MM00047;O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12;REFJWTPEDVJJIY-UHFFFAOYSA-N;302.24;1.99;5280343;CHEMBL50;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398996/target=_blank>CHEMBL2398996</a>;;-4.44;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.0000363078054770101
Quercetin;MM00047;O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12;REFJWTPEDVJJIY-UHFFFAOYSA-N;302.24;1.99;5280343;CHEMBL50;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398998/target=_blank>CHEMBL2398998</a>;;-4.14;Cho SY, Kim MK, Park KS, Choo H, Chong Y.: Quercetin-POC conjugates: Differential stability and bioactivity profiles between breast cancer (MCF-7) and colorectal carcinoma (HCT116) cell lines. Bioorg Med Chem, Volume 21 (7), 2013;PAMPA;0.00007244359600749906
MM472945;MM472945;N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCN(C5CCC5)CC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;YGHNIYXOYMJYDH-UHFFFAOYSA-N;565.48;6.69;44143373;CHEMBL501709;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.37;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.00000042657951880159254
MM472927;MM472927;COc1ccc(C2Cc3nccn3C2)cc1;CQPRHMLRHXLMEL-UHFFFAOYSA-N;214.27;2.23;44574985;CHEMBL501920;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.24;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.000057543993733715664
MM472921;MM472921;Clc1cccc(C2CCc3nc[nH]c3C2)c1;SNFFBYPCULSUGT-UHFFFAOYSA-N;232.71;3.34;44574875;CHEMBL503269;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.41;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.000038904514499428046
MM472937;MM472937;CCCCc1ccc(C(=O)NC2(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1;FNWMFLJWSOZBPX-UUWRZZSWSA-N;630.87;5.05;44577895;CHEMBL507077;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL967980/target=_blank>CHEMBL967980</a>;;-5.8;Porcelloni M, D'Andrea P, Altamura M, Catalioto RM, Giuliani S, Meini S, Fattori D.: Cinnamic acids and mono-substituted benzoic acids as useful capping groups for the preparation of hNK2 receptor antagonists. Bioorg Med Chem Lett, Volume 18 (16), 2008;PAMPA;0.000001584893192461114
MM472926;MM472926;COc1cccc(C2Cc3nccn3C2)c1;OZJCKBRXCUUNCT-UHFFFAOYSA-N;214.27;2.23;44574938;CHEMBL507755;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>;;-4.33;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00004677351412871981
MM474058;MM474058;COc1cccc(OC)c1-c1cc(C(=O)NC(CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;44157038;CHEMBL508044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101938/target=_blank>CHEMBL3101938</a>;;-5.32;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.00000478630092322638
MM474058;MM474058;COc1cccc(OC)c1-c1cc(C(=O)NC(CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;44157038;CHEMBL508044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101942/target=_blank>CHEMBL3101942</a>;;-4.15;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.00007079457843841373
MM474058;MM474058;COc1cccc(OC)c1-c1cc(C(=O)NC(CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;44157038;CHEMBL508044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101943/target=_blank>CHEMBL3101943</a>;;-3.14;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0007244359600749898
MM474058;MM474058;COc1cccc(OC)c1-c1cc(C(=O)NC(CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12;;522.99;4.99;44157038;CHEMBL508044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3101944/target=_blank>CHEMBL3101944</a>;;-2.9;Hershberger PM, Hedrick MP, Peddibhotla S, Mangravita-Novo A, Gosalia P, Li Y, Gray W, Vicchiarelli M, Smith LH, Chung TD, Thomas JB, Caron MG, Pinkerton AB, Barak LS, Roth GP.: Imidazole-derived agonists for the neurotensin 1 receptor. Bioorg Med Chem Lett, Volume 24 (1), 2014;PAMPA;0.0012589254117941675
MM474395;MM474395;CC(N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1;KRZYPYCEMGWWDP-ZDUSSCGKSA-N;456.43;3.57;44574239;CHEMBL511550;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL971421/target=_blank>CHEMBL971421</a>;;-4.97;Huynh T, Chen Z, Pang S, Geng J, Bandiera T, Bindi S, Vianello P, Roletto F, Thieffine S, Galvani A, Vaccaro W, Poss MA, Trainor GL, Lorenzi MV, Gottardis M, Jayaraman L, Purandare AV.: Optimization of pyrazole inhibitors of Coactivator Associated Arginine Methyltransferase 1 (CARM1). Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00001071519305237607
MM472967;MM472967;Cc1cccc(CNC(=O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1C;ULKKTMITCULOQW-GUYCJALGSA-N;555.48;1.59;44570467;CHEMBL515568;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.52;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.0000030199517204020193
MM472957;MM472957;CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1;GCTTXJNUVGNBBQ-UHFFFAOYSA-N;458.57;3.23;44561397;CHEMBL516479;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL963648/target=_blank>CHEMBL963648</a>;;-6.22;Pelletier JC, Chengalvala M, Cottom J, Feingold I, Garrick L, Green D, Hauze D, Huselton C, Jetter J, Kao W, Kopf GS, Lundquist JT, Mann C, Mehlmann J, Rogers J, Shanno L, Wrobel J.: 2-phenyl-4-piperazinylbenzimidazoles: orally active inhibitors of the gonadotropin releasing hormone (GnRH) receptor. Bioorg Med Chem, Volume 16 (13), 2008;PAMPA;0.0000006025595860743581
MM472961;MM472961;CC(NC(=O)C(=O)NCc1cc(Cl)ccc1Cl)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F;ZZSAMDYIJUUGQK-VFZGTOFNSA-N;596.32;2.28;44570543;CHEMBL518096;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1021345/target=_blank>CHEMBL1021345</a>;;-5.49;Ueno H, Kawai M, Shimokawa H, Hirota M, Ohmi M, Sudo R, Ohta A, Arano Y, Hattori K, Ohmi T, Kato N, Kojima M, Ueno Y, Yamamoto M, Moriguchi Y, Eda H, Masubuchi K.: Synthesis and structure-activity relationships of oxamyl dipeptide caspase inhibitors developed for the treatment of liver disease. Bioorg Med Chem Lett, Volume 19 (1), 2009;PAMPA;0.000003235936569296281
MM473067;MM473067;CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C;IDBJLYFVNIELJW-UHFFFAOYSA-N;456.64;5.37;24825725;CHEMBL521674;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1115141/target=_blank>CHEMBL1115141</a>;;-5.57;Vera MD, Lundquist JT, Chengalvala MV, Cottom JE, Feingold IB, Garrick LM, Green DM, Hauze DB, Mann CW, Mehlmann JF, Rogers JF, Shanno L, Wrobel JE, Pelletier JC.: Synthesis and biological evaluation of piperazinyl heterocyclic antagonists of the gonadotropin releasing hormone (GnRH) receptor. Bioorg Med Chem Lett, Volume 20 (8), 2010;PAMPA;0.0000026915348039269138
MM472941;MM472941;N#Cc1cnc2c(Br)cc(NCc3cn(-c4ccccc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;KWNJYWRZSXRMEA-UHFFFAOYSA-N;548.81;6.6;44143353;CHEMBL522217;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-5.92;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.0000012022644346174132
Dextromethorphan;MM00475;COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3;MKXZASYAUGDDCJ-UHFFFAOYSA-N;271.4;3.38;5360696;CHEMBL52440;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.2;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.00006309573444801929
MM472949;MM472949;N#Cc1cnc2c(Br)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1;NDZILMRCELWAKE-UHFFFAOYSA-N;563.82;6.05;44143356;CHEMBL524638;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.89;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.00000012882495516931348
MM472899;MM472899;CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1;TUPJMQWUSDJIDL-UHFFFAOYSA-N;489.57;2.23;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1007116/target=_blank>CHEMBL1007116</a>;;-5.51;Pinard E, Alberati D, Borroni E, Fischer H, Hainzl D, Jolidon S, Moreau JL, Narquizian R, Nettekoven M, Norcross RD, Stalder H, Thomas AW.: Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors. Bioorg Med Chem Lett, Volume 18 (18), 2008;PAMPA;0.000003090295432513592
MM472947;MM472947;CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1;PHNZIIMWDVXPGG-UHFFFAOYSA-N;539.45;6.16;44143370;CHEMBL527026;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1000660/target=_blank>CHEMBL1000660</a>;;-6.44;Wu J, Green N, Hotchandani R, Hu Y, Condon J, Huang A, Kaila N, Li HQ, Guler S, Li W, Tam SY, Wang Q, Pelker J, Marusic S, Hsu S, Perry Hall J, Telliez JB, Cui J, Lin LL.: Selective inhibitors of tumor progression loci-2 (Tpl2) kinase with potent inhibition of TNF-alpha production in human whole blood. Bioorg Med Chem Lett, Volume 19 (13), 2009;PAMPA;0.000000363078054770101
Benzene-1,4-diol;MM00951;Oc1ccc(O)cc1;QIGBRXMKCJKVMJ-UHFFFAOYSA-N;110.11;1.1;785;CHEMBL537;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-5.14;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000007244359600749906
MM472991;MM472991;CSc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(CC=CCOc3ccc(C(=O)O)cc3)c2c1;PEDRGXMPMZOSLJ-CMDGGOBGSA-N;564.66;5.86;45271743;CHEMBL538432;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-5.35;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.000004466835921509635
MM472988;MM472988;O=C(O)c1ccc(OCC=CCn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc(N4CCOCC4)cc32)cc1;ZQPKBYQQGAQUAK-BQYQJAHWSA-N;603.68;4.97;45268336;CHEMBL541436;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-6;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.000001
MM473752;MM473752;CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1;WPBLHQJDLOPHGT-UHFFFAOYSA-N;382.5;3.56;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1055927/target=_blank>CHEMBL1055927</a>;;-5.6;RodrĂ­guez Sarmiento RM, Nettekoven MH, Taylor S, Plancher JM, Richter H, Roche O.: Selective naphthalene H(3) receptor inverse agonists with reduced potential to induce phospholipidosis and their quinoline analogs. Bioorg Med Chem Lett, Volume 19 (15), 2009;PAMPA;0.0000025118864315095823
MM473756;MM473756;CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;DWCBYHSUKCYVPJ-UHFFFAOYSA-N;374.42;1.88;135598606;CHEMBL549309;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.66;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000021877616239495517
MM473762;MM473762;CC(=O)N1CCN(C)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1;NFEPQYVYHPMREC-UHFFFAOYSA-N;431.47;0.56;54712038;CHEMBL549592;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.24;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000005754399373371567
MM472984;MM472984;Nc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(CC=CCOc3ccc(C(=O)O)cc3)c2c1;HOZIQVZNFYBTSZ-BQYQJAHWSA-N;533.58;4.72;45270074;CHEMBL550187;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-6.4;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.0000003981071705534969
MM473758;MM473758;Cc1nc(C)c(C(=O)N2CCCCC2(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1;ICPPCODEZYGZTO-UHFFFAOYSA-N;499.57;3.16;135598604;CHEMBL550202;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.39;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000407380277804113
MM473754;MM473754;CC(=O)N1CCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;VSANFJNPTKNGGX-IBGZPJMESA-N;388.4;1.4;135598650;CHEMBL550674;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.91;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.00001230268770812381
MM473761;MM473761;CN1CCN(C(=O)c2cnccn2)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1;HJVVPRFMGAXBBU-UHFFFAOYSA-N;481.49;0.64;135601608;CHEMBL551942;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.27;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000005370317963702533
MM472986;MM472986;O=C(O)c1ccc(OCC=CCn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc(-n4cncn4)cc32)cc1;VEJRGNIFKIKVEQ-BQYQJAHWSA-N;585.62;4.72;45267478;CHEMBL552704;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-5.8;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.000001584893192461114
MM472989;MM472989;COc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(CC=CCOc3ccc(C(=O)O)cc3)c2c1;FUNJNMYYSNZGQH-CMDGGOBGSA-N;548.6;5.14;45268335;CHEMBL553702;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-5.74;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.0000018197008586099826
MM472990;MM472990;CS(=O)(=O)c1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(CC=CCOc3ccc(C(=O)O)cc3)c2c1;HSWBYAFNAMYGMZ-CMDGGOBGSA-N;596.66;4.54;45269210;CHEMBL554365;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-6.52;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.0000003019951720402019
MM473753;MM473753;CC1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCN1;UBSNJOHDWFHFOY-KRWDZBQOSA-N;346.36;1.14;135966015;CHEMBL554522;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.19;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000006456542290346549
MM472992;MM472992;CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1;PXUAIMJAHKAYPP-UHFFFAOYSA-N;394.56;4.97;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1055927/target=_blank>CHEMBL1055927</a>;;-5.59;RodrĂ­guez Sarmiento RM, Nettekoven MH, Taylor S, Plancher JM, Richter H, Roche O.: Selective naphthalene H(3) receptor inverse agonists with reduced potential to induce phospholipidosis and their quinoline analogs. Bioorg Med Chem Lett, Volume 19 (15), 2009;PAMPA;0.0000025703957827688647
MM472524;MM472524;COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C;;368.48;4.21;;CHEMBL55772;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL905612/target=_blank>CHEMBL905612</a>;;-4.72;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000019054607179632484
MM472524;MM472524;COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C;;368.48;4.21;;CHEMBL55772;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.72;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000019054607179632484
MM474400;MM474400;CC(C(=O)NCCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1;COWWJJYAVDPTMJ-UHFFFAOYSA-N;373.45;4.09;44191206;CHEMBL558753;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1176651/target=_blank>CHEMBL1176651</a>;;-4.22;Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.: Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway. Bioorg Med Chem, Volume 18 (13), 2010;PAMPA;0.000060255958607435806
MM473747;MM473747;O=C(NCC(NS(=O)(=O)c1cccc(Cl)c1Cl)C(=O)O)c1ccsc1;VKUPUJBOOYACFB-SNVBAGLBSA-N;423.3;2.22;45273612;CHEMBL558917;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053406/target=_blank>CHEMBL1053406</a>;;-7.34;Elliot D, Henshaw E, MacFaul PA, Morley AD, Newham P, Oldham K, Page K, Rankine N, Sharpe P, Ting A, Wood CM.: Novel inhibitors of the alphavbeta3 integrin--lead identification strategy. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.00000004570881896148752
MM472987;MM472987;COC(=O)C1CCN(c2ccc3c(=O)n(C(c4ccccc4)c4ccccc4)c(=O)n(CC=CCOc4ccc(C(=O)O)cc4)c3c2)CC1;IQFLLOYPBGABOZ-CMDGGOBGSA-N;659.74;5.52;45269211;CHEMBL559347;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-6;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.000001
MM473760;MM473760;CC(=O)N1CCN(C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;ZJNVQCQCAACIOY-UHFFFAOYSA-N;417.44;0.55;135598609;CHEMBL559492;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.67;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000021379620895022323
MM473770;MM473770;Cc1nc(C)c(C(=O)N2CCCCC2c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1;PRWHXEBMSODDSY-UHFFFAOYSA-N;485.54;2.99;135598605;CHEMBL559493;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.24;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000005754399373371567
MM474416;MM474416;COC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1;SASYBZIIPQSWBV-HJDNSYGMSA-N;501.4;0.88;45268391;CHEMBL560329;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1261497/target=_blank>CHEMBL1261497</a>;;-8.15;Sofia MJ, Bao D, Chang W, Du J, Nagarathnam D, Rachakonda S, Reddy PG, Ross BS, Wang P, Zhang HR, Bansal S, Espiritu C, Keilman M, Lam AM, Steuer HM, Niu C, Otto MJ, Furman PA.: Discovery of a Î˛-d-2'-deoxy-2'-Î±-fluoro-2'-Î˛-C-methyluridine nucleotide prodrug (PSI-7977) for the treatment of hepatitis C virus. J Med Chem, Volume 53 (19), 2010;PAMPA;0.0000000070794578438413736
MM473772;MM473772;CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;NPQLJDQNIHSLCI-UHFFFAOYSA-N;403.41;0.38;135965939;CHEMBL560944;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-6.4;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000003981071705534969
MM472983;MM472983;Cc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(CC=CCOc3ccc(C(=O)O)cc3)c2c1;FFTITOILIQABQD-CMDGGOBGSA-N;532.6;5.44;45269217;CHEMBL561993;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1059836/target=_blank>CHEMBL1059836</a>;;-5.7;Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC.: Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties. Bioorg Med Chem, Volume 17 (13), 2009;PAMPA;0.0000019952623149688787
Chembl562476;MM469505;CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21;ANOKEIWYHCYLAM-MSOLQXFVSA-N;280.37;2.81;;Chembl562476;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1038305/target=_blank>CHEMBL1038305</a>;;-5.34;Kim CY, Mahaney PE, McConnell O, Zhang Y, Manas E, Ho DM, Deecher DC, Trybulski EJ.: Discovery of a new series of monoamine reuptake inhibitors, the 1-amino-3-(1H-indol-1-yl)-3-phenylpropan-2-ols. Bioorg Med Chem Lett, Volume 19 (17), 2009;PAMPA;0.000004570881896148752
MM473759;MM473759;CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C;JIVXNDNOKBOVOD-UHFFFAOYSA-N;388.44;1.89;54735570;CHEMBL562482;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.82;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000015135612484362071
MM473763;MM473763;CN1CCN(S(=O)(=O)N(C)C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C;JDWXOQZIHBLXRS-UHFFFAOYSA-N;496.57;-0.18;54736248;CHEMBL562595;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.24;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000057543993733715664
MM473766;MM473766;CC(=O)N1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;UTWNIOAXAGJMTO-UHFFFAOYSA-N;374.37;1.23;135965909;CHEMBL563628;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.46;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.000003467368504525317
MM473757;MM473757;CC(=O)N1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;OZQLTBGFEMVVPY-UHFFFAOYSA-N;402.43;1.79;135598610;CHEMBL563757;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.2;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.00000630957344480193
MM473769;MM473769;CC(=O)N1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1;OSTKSXZFVKVFBY-UHFFFAOYSA-N;388.4;1.62;135601584;CHEMBL563898;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.43;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000037153522909717276
MM473764;MM473764;CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C;ZUEYJJHLMMKJSS-UHFFFAOYSA-N;467.52;-0.02;54712030;CHEMBL564267;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-4.46;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.00003467368504525317
MM473765;MM473765;O=C(NCc1ccc(F)cc1)c1nc(C2CCCN2)[nH]c(=O)c1O;ZLOFMAVYNFGKRE-UHFFFAOYSA-N;332.34;0.97;135446320;CHEMBL564984;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-6.15;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000007079457843841374
MM473755;MM473755;CC1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCN1;AWXUJSKCZCJLCA-UHFFFAOYSA-N;360.39;1.53;135966017;CHEMBL565220;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1060104/target=_blank>CHEMBL1060104</a>;;-5.72;Nizi E, Orsale MV, Crescenzi B, Pescatore G, Muraglia E, Alfieri A, Gardelli C, Spieser SA, Summa V.: Dihydroxy-pyrimidine and N-methylpyrimidone HIV-integrase inhibitors: improving cell based activity by the quaternarization of a chiral center. Bioorg Med Chem Lett, Volume 19 (16), 2009;PAMPA;0.0000019054607179632483
MM472616;MM472616;CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1;OAVGBZOFDPFGPJ-UHFFFAOYSA-N;438.49;2.43;10296883;CHEMBL565612;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2156137/target=_blank>CHEMBL2156137</a>;;-5.3;Wagner J, von Matt P, Faller B, Cooke NG, Albert R, Sedrani R, Wiegand H, Jean C, Beerli C, Weckbecker G, Evenou JP, Zenke G, Cottens S.: Structure-activity relationship and pharmacokinetic studies of sotrastaurin (AEB071), a promising novel medicine for prevention of graft rejection and treatment of psoriasis. J Med Chem, Volume 54 (17), 2011;PAMPA;0.000005011872336272725
MM473635;MM473635;O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1;KPBNHDGDUADAGP-VAWYXSNFSA-N;391.52;3.93;6914657;CHEMBL566757;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4312050/target=_blank>CHEMBL4312050</a>;;-4.4;Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.: Controlling cellular distribution of drugs with permeability modifying moieties. Medchemcomm, Volume 10 (6), 2019;PAMPA;0.000039810717055349695
MM473009;MM473009;Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12;TUKOILYAIRACKC-VOTSOKGWSA-N;492.63;5.28;45485083;CHEMBL567124;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1039951/target=_blank>CHEMBL1039951</a>;;-5.48;Niu C, Boschelli DH, Tumey LN, Bhagirath N, Subrath J, Shim J, Wang Y, Wu B, Eid C, Lee J, Yang X, Brennan A, Chaudhary D.: First generation 5-vinyl-3-pyridinecarbonitrile PKCtheta inhibitors. Bioorg Med Chem Lett, Volume 19 (20), 2009;PAMPA;0.0000033113112148259077
MM473003;MM473003;CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1;UFDQFCNUXSHUFA-UHFFFAOYSA-N;415.47;4.98;44818310;CHEMBL568799;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.89;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.000001288249551693135
MM473001;MM473001;CNc1nc(NCc2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2n1;YAZBQMNCOQXTIS-UHFFFAOYSA-N;397.48;4.84;25025912;CHEMBL568823;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.24;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.000005754399373371567
MM473005;MM473005;CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2cc(C)ccc2n1;RGPXAJSDCKQSRK-UHFFFAOYSA-N;431.93;5.5;25025710;CHEMBL568853;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.62;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000023988329190194897
MM473011;MM473011;CC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1;RGXRFMDVMGSEIH-JOCHJYFZSA-N;535.62;3.51;54728372;CHEMBL568894;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048128/target=_blank>CHEMBL1048128</a>;;-5.85;de Vicente J, Hendricks RT, Smith DB, Fell JB, Fischer J, Spencer SR, Stengel PJ, Mohr P, Robinson JE, Blake JF, Hilgenkamp RK, Yee C, Zhao J, Elworthy TR, Tracy J, Chin E, Li J, Lui A, Wang B, Oshiro C, Harris SF, Ghate M, Leveque VJ, Najera I, Le Pogam S, Rajyaguru S, Ao-Ieong G, Alexandrova L, Fitch B, Brandl M, Masjedizadeh M, Wu SY, de Keczer S, Voronin T.: Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.0000014125375446227554
MM472995;MM472995;CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1;WWBNWNFPDKAYDJ-UHFFFAOYSA-N;401.45;4.68;44818131;CHEMBL569102;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.38;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.000004168693834703355
MM473016;MM473016;CCOC(=O)c1ncn2c1Cc1cnc(C)nc1-c1cc(Br)ccc1-2;GOISDWFECBXUAU-UHFFFAOYSA-N;399.25;3.48;10222545;CHEMBL569477;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040221/target=_blank>CHEMBL1040221</a>;;-5.44;Achermann G, Ballard TM, Blasco F, Broutin PE, BĂĽttelmann B, Fischer H, Graf M, Hernandez MC, Hilty P, Knoflach F, Koblet A, Knust H, Kurt A, Martin JR, Masciadri R, Porter RH, Stadler H, Thomas AW, Trube G, Wichmann J.: Discovery of the imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4]benzodiazepine scaffold as a novel, potent and selective GABA(A) alpha5 inverse agonist series. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.0000036307805477010103
MM473006;MM473006;CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2c(C)cccc2n1;GSIFXTHXPURSBY-UHFFFAOYSA-N;431.93;5.5;44818314;CHEMBL569532;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-6.05;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000008912509381337459
MM473007;MM473007;CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1;LLKZNBPLCIOFFO-UHFFFAOYSA-N;432.92;4.89;44818495;CHEMBL569533;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-6.7;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00000019952623149688787
MM472998;MM472998;CNc1nc(NCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc2n1;ISTRBVPLLRSCKS-UHFFFAOYSA-N;451.45;5.55;25025909;CHEMBL570417;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.28;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.000005248074602497723
MM472999;MM472999;CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1;ITHDRVHVMMIWSS-UHFFFAOYSA-N;417.9;5.19;25026107;CHEMBL570418;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.52;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000030199517204020193
MM473002;MM473002;CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cccc(C)c2n1;SOZJMQJCCKPSJW-UHFFFAOYSA-N;415.47;4.98;44818132;CHEMBL570656;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.38;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.000004168693834703355
MM472994;MM472994;NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1;QHLITPHIARVDJI-UHFFFAOYSA-N;318.42;3.47;25199517;CHEMBL570667;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1043430/target=_blank>CHEMBL1043430</a>;;-5.23;Pelletier JC, Lundquist JT, Gilbert AM, Alon N, Bex FJ, Bhat BM, Bursavich MG, Coleburn VE, Felix LA, Green DM, Green P, Hauze DB, Kharode YP, Lam HS, Lockhead SR, Magolda RL, Matteo JJ, Mehlmann JF, Milligan C, Murrills RJ, Pirrello J, Selim S, Sharp MC, Unwalla RJ, Vera MD, Wrobel JE, Yaworsky P, Bodine PV.: (1-(4-(Naphthalen-2-yl)pyrimidin-2-yl)piperidin-4-yl)methanamine: a wingless beta-catenin agonist that increases bone formation rate. J Med Chem, Volume 52 (22), 2009;PAMPA;0.000005888436553555884
MM473012;MM473012;CC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)c(Cl)c1;LRWXMBVWGHQXJC-JOCHJYFZSA-N;570.06;4.16;54728373;CHEMBL570934;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048128/target=_blank>CHEMBL1048128</a>;;-6.01;de Vicente J, Hendricks RT, Smith DB, Fell JB, Fischer J, Spencer SR, Stengel PJ, Mohr P, Robinson JE, Blake JF, Hilgenkamp RK, Yee C, Zhao J, Elworthy TR, Tracy J, Chin E, Li J, Lui A, Wang B, Oshiro C, Harris SF, Ghate M, Leveque VJ, Najera I, Le Pogam S, Rajyaguru S, Ao-Ieong G, Alexandrova L, Fitch B, Brandl M, Masjedizadeh M, Wu SY, de Keczer S, Voronin T.: Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.000000977237220955811
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3859791/target=_blank>CHEMBL3859791</a>;;-5.66;Li DD, Wang ZH, Chen WL, Xie YY, You QD, Guo XK.: Structure-based design of ester compounds to inhibit MLL complex catalytic activity by targeting mixed lineage leukemia 1 (MLL1)-WDR5 interaction. Bioorg Med Chem, Volume 24 (22), 2016;PAMPA;0.0000021877616239495517
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-5.55;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.000002818382931264455
MM473015;MM473015;Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12;DZIUPOCVDSYPSY-UHFFFAOYSA-N;476.58;5.65;23627212;CHEMBL571581;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047202/target=_blank>CHEMBL1047202</a>;;-5.4;Prashad AS, Wang D, Subrath J, Wu B, Lin M, Zhang MY, Kagan N, Lee J, Yang X, Brennan A, Chaudhary D, Xu X, Leung L, Wang J, Boschelli DH.: C-5 substituted heteroaryl-3-pyridinecarbonitriles as PKCtheta inhibitors: part II. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.000003981071705534969
MM473013;MM473013;Cc1cc(CN2C(=O)C(C3=CS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)C2C(C)(C)C)ccc1F;XXQOBDSNGHCQOE-HSZRJFAPSA-N;549.65;3.82;54728374;CHEMBL571825;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048128/target=_blank>CHEMBL1048128</a>;;-5.79;de Vicente J, Hendricks RT, Smith DB, Fell JB, Fischer J, Spencer SR, Stengel PJ, Mohr P, Robinson JE, Blake JF, Hilgenkamp RK, Yee C, Zhao J, Elworthy TR, Tracy J, Chin E, Li J, Lui A, Wang B, Oshiro C, Harris SF, Ghate M, Leveque VJ, Najera I, Le Pogam S, Rajyaguru S, Ao-Ieong G, Alexandrova L, Fitch B, Brandl M, Masjedizadeh M, Wu SY, de Keczer S, Voronin T.: Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.0000016218100973589298
MM472996;MM472996;CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1;KAMBUPZZPWFSKM-UHFFFAOYSA-N;417.9;5.19;25025707;CHEMBL571994;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.85;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000014125375446227554
MM473014;MM473014;CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)C1C(C)(C)C;GXOQIGPYISLRPV-HXUWFJFHSA-N;511.67;3.6;54728379;CHEMBL572246;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048128/target=_blank>CHEMBL1048128</a>;;-5.74;de Vicente J, Hendricks RT, Smith DB, Fell JB, Fischer J, Spencer SR, Stengel PJ, Mohr P, Robinson JE, Blake JF, Hilgenkamp RK, Yee C, Zhao J, Elworthy TR, Tracy J, Chin E, Li J, Lui A, Wang B, Oshiro C, Harris SF, Ghate M, Leveque VJ, Najera I, Le Pogam S, Rajyaguru S, Ao-Ieong G, Alexandrova L, Fitch B, Brandl M, Masjedizadeh M, Wu SY, de Keczer S, Voronin T.: Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.0000018197008586099826
MM472549;MM472549;CCN(CC)S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1;SLAIZTDQGUFKDC-UHFFFAOYSA-N;516.69;5.03;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5.9;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.0000012589254117941661
MM472557;MM472557;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccs4)cc3)sc2n1;GVPVGDNTJTUVOY-UHFFFAOYSA-N;556.74;5.54;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5.1;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000007943282347242822
MM472564;MM472564;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)CCO)cc3)sc2n1;ZUWZPKWHGCQWQZ-UHFFFAOYSA-N;518.66;3.62;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.4;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000039810717055349695
MM472545;MM472545;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(N)(=O)=O)cc3)sc2n1;MBGKLTPGMKMMBY-UHFFFAOYSA-N;460.58;3.65;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.4;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000039810717055349695
MM472550;MM472550;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)sc2n1;JBPRBDOCDYFVCJ-UHFFFAOYSA-N;536.68;5.8;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-3.8;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00015848931924611142
MM472558;MM472558;COCCNS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1;PMCDFNOKUMRKOJ-UHFFFAOYSA-N;518.66;3.93;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00001
MM472555;MM472555;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccncc4)cc3)sc2n1;XINJOXSXDSZPPN-UHFFFAOYSA-N;551.69;4.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.3;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00005011872336272725
MM472563;MM472563;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2n1;HYJRDIDWEFMXIE-UHFFFAOYSA-N;554.69;5.42;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5.1;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000007943282347242822
MM472561;MM472561;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCC(=O)O)cc3)sc2n1;ZVHJDDHGLAAUHM-UHFFFAOYSA-N;532.64;3.76;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.3;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00005011872336272725
MM472547;MM472547;CCCC(=O)NS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1;PNEQOGFCKMWIML-UHFFFAOYSA-N;530.67;4.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.4;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000039810717055349695
MM472562;MM472562;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2n1;WMAFUOVYGLDQIV-UHFFFAOYSA-N;564.73;5.82;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5.4;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000003981071705534969
MM472548;MM472548;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N(C)C)cc3)sc2n1;PQQWGZZSLXLGEQ-UHFFFAOYSA-N;488.64;4.25;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-3.3;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.0005011872336272725
MM472553;MM472553;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CC4)cc3)sc2n1;BFVMMROZEZLKNK-UHFFFAOYSA-N;500.65;4.44;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-5.2;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00000630957344480193
MM472560;MM472560;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCC(=O)O)cc3)sc2n1;YKLGWSWDUMWHGE-UHFFFAOYSA-N;518.62;3.37;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.4;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000039810717055349695
MM474397;MM474397;CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;;461.51;3.61;24785538;CHEMBL575448;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>;;-4.2;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00006309573444801929
MM474397;MM474397;CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;;461.51;3.61;24785538;CHEMBL575448;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050154/target=_blank>CHEMBL1050154</a>;;-4.41;Wittman MD, Carboni JM, Yang Z, Lee FY, Antman M, Attar R, Balimane P, Chang C, Chen C, Discenza L, Frennesson D, Gottardis MM, Greer A, Hurlburt W, Johnson W, Langley DR, Li A, Li J, Liu P, Mastalerz H, Mathur A, Menard K, Patel K, Sack J, Sang X, Saulnier M, Smith D, Stefanski K, Trainor G, Velaparthi U, Zhang G, Zimmermann K, Vyas DM.: Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development. J Med Chem, Volume 52 (23), 2009;PAMPA;0.000038904514499428046
MM472556;MM472556;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4ccco4)cc3)sc2n1;VYCOWOUFZJFBOD-UHFFFAOYSA-N;540.67;5.07;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.9;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000012589254117941661
MM472551;MM472551;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CCCCC4)cc3)sc2n1;COHVEEIHPAJPAS-UHFFFAOYSA-N;542.73;5.61;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-7;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.0000001
MM472552;MM472552;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NC4CCOCC4)cc3)sc2n1;LPTWSMUFAICRJY-UHFFFAOYSA-N;544.7;4.46;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.5;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000031622776601683795
MM473000;MM473000;CNc1nc(NCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2ccccc2n1;BUCKBHOWKWDMMK-UHFFFAOYSA-N;408.47;4.41;25026108;CHEMBL576864;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-6.7;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00000019952623149688787
MM472559;MM472559;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCCN(C)C)cc3)sc2n1;SNNHMOIYFKPOKT-UHFFFAOYSA-N;531.7;3.84;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.8;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00001584893192461114
MM472546;MM472546;CCC(=O)NS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1;DEWIUZLCJUAFLD-UHFFFAOYSA-N;516.65;4.22;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.1;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.00007943282347242822
MM472554;MM472554;COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)NCc4cccnc4)cc3)sc2n1;VPAHKACDRIEKRM-UHFFFAOYSA-N;551.69;4.88;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1053633/target=_blank>CHEMBL1053633</a>;;-4.6;Bebernitz GR, Beaulieu V, Dale BA, Deacon R, Duttaroy A, Gao J, Grondine MS, Gupta RC, Kakmak M, Kavana M, Kirman LC, Liang J, Maniara WM, Munshi S, Nadkarni SS, Schuster HF, Stams T, St Denny I, Taslimi PM, Vash B, Caplan SL.: Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes. J Med Chem, Volume 52 (19), 2009;PAMPA;0.000025118864315095822
MM471071;MM471071;NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12;UFWSJOVQEPTPNE-UHFFFAOYSA-N;290.37;2.36;11543843;CHEMBL582044;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042919/target=_blank>CHEMBL1042919</a>;;-6;Nowak P, Cole DC, Aulabaugh A, Bard J, Chopra R, Cowling R, Fan KY, Hu B, Jacobsen S, Jani M, Jin G, Lo MC, Malamas MS, Manas ES, Narasimhan R, Reinhart P, Robichaud AJ, Stock JR, Subrath J, Svenson K, Turner J, Wagner E, Zhou P, Ellingboe JW.: Discovery and initial optimization of 5,5'-disubstituted aminohydantoins as potent beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.000001
MM472997;MM472997;CNc1nc(NCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2n1;CICSICZXJDAQLA-UHFFFAOYSA-N;459.55;6.2;25025911;CHEMBL582809;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.92;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000012022644346174132
MM473008;MM473008;CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1;GXJWTRQQFNHPOC-UHFFFAOYSA-N;432.92;4.89;44818493;CHEMBL583242;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-6.52;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000003019951720402019
MM472565;MM472565;CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1;QIPWTYSOANVUKJ-WZONZLPQSA-N;428.54;4.51;45482789;CHEMBL584554;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1046698/target=_blank>CHEMBL1046698</a>;;-4;Thoma G, Baenteli R, Lewis I, Wagner T, Oberer L, Blum W, Glickman F, Streiff MB, Zerwes HG.: Special ergolines are highly selective, potent antagonists of the chemokine receptor CXCR3: discovery, characterization and preliminary SAR of a promising lead. Bioorg Med Chem Lett, Volume 19 (21), 2009;PAMPA;0.0001
MM473004;MM473004;CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2c(C)cccc2n1;JSCRFRPIEAQXHA-UHFFFAOYSA-N;415.47;4.98;44818311;CHEMBL584735;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1047017/target=_blank>CHEMBL1047017</a>;;-5.59;Dehnhardt CM, Venkatesan AM, Chen Z, Ayral-Kaloustian S, Dos Santos O, Delos Santos E, Curran K, Follettie MT, Diesl V, Lucas J, Geng Y, Dejoy SQ, Petersen R, Chaudhary I, Brooijmans N, Mansour TS, Arndt K, Chen L.: Design and synthesis of novel diaminoquinazolines with in vivo efficacy for beta-catenin/T-cell transcriptional factor 4 pathway inhibition. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000025703957827688647
MM473010;MM473010;CC(C)(C)C1C(O)=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccccc1;ALABQWJNSWBAKG-JOCHJYFZSA-N;517.63;3.37;54728371;CHEMBL585384;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048128/target=_blank>CHEMBL1048128</a>;;-5.74;de Vicente J, Hendricks RT, Smith DB, Fell JB, Fischer J, Spencer SR, Stengel PJ, Mohr P, Robinson JE, Blake JF, Hilgenkamp RK, Yee C, Zhao J, Elworthy TR, Tracy J, Chin E, Li J, Lui A, Wang B, Oshiro C, Harris SF, Ghate M, Leveque VJ, Najera I, Le Pogam S, Rajyaguru S, Ao-Ieong G, Alexandrova L, Fitch B, Brandl M, Masjedizadeh M, Wu SY, de Keczer S, Voronin T.: Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioorg Med Chem Lett, Volume 19 (19), 2009;PAMPA;0.0000018197008586099826
MM471074;MM471074;CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N;IAMIFCZOYVOTFD-UHFFFAOYSA-N;277.41;2.67;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042919/target=_blank>CHEMBL1042919</a>;;-5.54;Nowak P, Cole DC, Aulabaugh A, Bard J, Chopra R, Cowling R, Fan KY, Hu B, Jacobsen S, Jani M, Jin G, Lo MC, Malamas MS, Manas ES, Narasimhan R, Reinhart P, Robichaud AJ, Stock JR, Subrath J, Svenson K, Turner J, Wagner E, Zhou P, Ellingboe JW.: Discovery and initial optimization of 5,5'-disubstituted aminohydantoins as potent beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.000002884031503126606
MM471080;MM471080;O=C(c1ccc(Cn2ccc3cccc(Cl)c32)cc1)N1CCC(N2CCCC2)C1;QRZWUPXCLYWBIP-NRFANRHFSA-N;407.95;4.65;24825718;CHEMBL589908;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-5.19;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.000006456542290346549
MM471081;MM471081;O=C(c1ccc(Cn2ccc3ccc(Cl)cc32)cc1)N1CCC(N2CCCC2)C1;HHPYIWPWLUUFOK-QFIPXVFZSA-N;407.95;4.65;46230692;CHEMBL590625;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-5.14;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.000007244359600749906
MM471075;MM471075;Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1;CZSNUKITORTJBZ-UHFFFAOYSA-N;394.48;3.4;16051586;CHEMBL590830;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042919/target=_blank>CHEMBL1042919</a>;;-5.85;Nowak P, Cole DC, Aulabaugh A, Bard J, Chopra R, Cowling R, Fan KY, Hu B, Jacobsen S, Jani M, Jin G, Lo MC, Malamas MS, Manas ES, Narasimhan R, Reinhart P, Robichaud AJ, Stock JR, Subrath J, Svenson K, Turner J, Wagner E, Zhou P, Ellingboe JW.: Discovery and initial optimization of 5,5'-disubstituted aminohydantoins as potent beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.0000014125375446227554
MM474388;MM474388;CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13;JAQUASYNZVUNQP-USXIJHARSA-N;257.38;3.08;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.04;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000009120108393559096
MM473023;MM473023;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl;VYLVEERKOLDJOU-UHFFFAOYSA-N;451.95;4.59;25054307;CHEMBL592709;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-4.62;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000239883291901949
MM472590;MM472590;Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2;KMKBEESNZAPKMP-UHFFFAOYSA-N;454.57;6.79;9868580;CHEMBL593013;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1655207/target=_blank>CHEMBL1655207</a>;;-6.2;Dhanya RP, Sidique S, Sheffler DJ, Nickols HH, Herath A, Yang L, Dahl R, Ardecky R, Semenova S, Markou A, Conn PJ, Cosford ND.: Design and synthesis of an orally active metabotropic glutamate receptor subtype-2 (mGluR2) positive allosteric modulator (PAM) that decreases cocaine self-administration in rats. J Med Chem, Volume 54 (1), 2011;PAMPA;0.000000630957344480193
MM473774;MM473774;Cc1c(Nc2c(C#N)cncc2C=CCCCN2CCNCC2)ccc2[nH]ccc12;IFLKFPIAJMOXTG-HWKANZROSA-N;400.53;4.19;44473010;CHEMBL593162;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-6.8;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.0000001584893192461114
MM473783;MM473783;Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12;XUDDPIKSCLCQKJ-NSCUHMNNSA-N;386.5;3.92;44253797;CHEMBL593163;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.52;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.000000030199517204020194
MM473786;MM473786;Cc1c(Nc2c(C#N)cncc2C=CCN2CCNCC2)ccc2[nH]ccc12;MODWLWDUUDGOEB-NSCUHMNNSA-N;372.48;3.41;44251637;CHEMBL593619;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.7;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.000000019952623149688786
MM473782;MM473782;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12;SZJIXBKHTOPEKG-DUXPYHPUSA-N;400.53;4.31;44473011;CHEMBL593883;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.4;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000003981071705534969
MM473785;MM473785;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12;KRSQMQFKFCQXKG-DUXPYHPUSA-N;401.51;4.35;44252054;CHEMBL593890;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.7;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.000000019952623149688786
MM474510;MM474510;CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1;HYAFETHFCAUJAY-UHFFFAOYSA-N;356.45;3.16;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3431937/target=_blank>CHEMBL3431937</a>;;-5.13;CHEMBL dataset: 10.6019/CHEMBL3431459;PAMPA;0.000007413102413009177
MM473773;MM473773;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(C)CC2)ccc2[nH]ccc12;COOZRRUJSWPFHC-HWKANZROSA-N;400.53;4.14;44253666;CHEMBL595521;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-6.07;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.0000008511380382023759
MM473777;MM473777;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12;KEUYDWVTHJQHIH-NLJSWGTCSA-N;387.49;3.96;44473021;CHEMBL595724;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.15;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000007079457843841373
MM473784;MM473784;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12;SUMGTNPLBQXBDN-HWKANZROSA-N;464.6;3.47;44251776;CHEMBL595734;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.7;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.000000019952623149688786
MM473022;MM473022;OCC(Cc1cnc[nH]1)Nc1nccc(-c2ccc3ccccc3c2)n1;DHVJXBQMTJFSTJ-SFHVURJKSA-N;345.41;3.04;25121149;CHEMBL595986;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067308/target=_blank>CHEMBL1067308</a>;;-6.89;Gilbert AM, Bursavich MG, Alon N, Bhat BM, Bex FJ, Cain M, Coleburn V, Gironda V, Green P, Hauze DB, Kharode Y, Krishnamurthy G, Kirisits M, Lam HS, Liu YB, Lombardi S, Matteo J, Murrills R, Robinson JA, Selim S, Sharp M, Unwalla R, Varadarajan U, Zhao W, Yaworsky PJ.: Hit to lead studies on (hetero)arylpyrimidines--agonists of the canonical Wnt-beta-catenin cellular messaging system. Bioorg Med Chem Lett, Volume 20 (1), 2010;PAMPA;0.00000012882495516931348
Fentanyl;MM00493;CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1;PJMPHNIQZUBGLI-UHFFFAOYSA-N;336.48;4.14;3345;CHEMBL596;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.24;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000057543993733715664
MM473780;MM473780;Cc1c(Nc2c(C#N)cncc2C=CCCN2CC(N)C2)ccc2[nH]ccc12;NDPCMXFATSKLHE-DUXPYHPUSA-N;372.48;3.53;44251906;CHEMBL596172;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.22;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000006025595860743581
MM473781;MM473781;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12;NEBLJCMPKZILIG-GQCTYLIASA-N;506.68;4.68;44251772;CHEMBL596173;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.3;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000005011872336272725
MM473776;MM473776;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N(C)C)CC2)ccc2[nH]ccc12;CLAXUCQFRATVEQ-GQCTYLIASA-N;428.58;4.92;44252053;CHEMBL596397;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.1;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000007943282347242822
MM473030;MM473030;CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2;KOLSEKSFVMGHDV-UHFFFAOYSA-N;530.66;0.41;46233287;CHEMBL597754;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1072889/target=_blank>CHEMBL1072889</a>;;-4.92;Traquandi G, Ciomei M, Ballinari D, Casale E, Colombo N, Croci V, Fiorentini F, Isacchi A, Longo A, Mercurio C, Panzeri A, Pastori W, Pevarello P, Volpi D, Roussel P, Vulpetti A, Brasca MG.: Identification of potent pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors. J Med Chem, Volume 53 (5), 2010;PAMPA;0.000012022644346174132
MM471076;MM471076;CN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1;UYKJSYAQDGARFD-UHFFFAOYSA-N;424.55;4.53;25032264;CHEMBL597879;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-5.36;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.000004365158322401657
MM471078;MM471078;Cc1nc2ccccc2n1Cc1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1;KUCJGGHJCKSUBY-NRFANRHFSA-N;388.52;3.7;25031073;CHEMBL598979;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-6.52;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.0000003019951720402019
MM471077;MM471077;O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CCC(N2CCCC2)C1;NUVVLNOBNYNPKB-FQEVSTJZSA-N;374.49;3.39;46230602;CHEMBL599589;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-6.52;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.0000003019951720402019
MM473025;MM473025;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC;RUVNTEGYLMYXCF-UHFFFAOYSA-N;459.55;3.87;25057933;CHEMBL599791;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-4.8;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00001584893192461114
MM473027;MM473027;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC;MMRPIWYTUYGTFQ-UHFFFAOYSA-N;447.54;3.95;25054032;CHEMBL599792;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-5;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00001
MM471073;MM471073;CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N;FEZQZQTWDYTJPE-UHFFFAOYSA-N;271.36;2.25;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1042919/target=_blank>CHEMBL1042919</a>;;-5.14;Nowak P, Cole DC, Aulabaugh A, Bard J, Chopra R, Cowling R, Fan KY, Hu B, Jacobsen S, Jani M, Jin G, Lo MC, Malamas MS, Manas ES, Narasimhan R, Reinhart P, Robichaud AJ, Stock JR, Subrath J, Svenson K, Turner J, Wagner E, Zhou P, Ellingboe JW.: Discovery and initial optimization of 5,5'-disubstituted aminohydantoins as potent beta-secretase (BACE1) inhibitors. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.000007244359600749906
MM471082;MM471082;O=C(c1ccc(Cn2ccc3cc(Cl)ccc32)cc1)N1CCC(N2CCCC2)C1;CFVRXCVXEIVWEA-QFIPXVFZSA-N;407.95;4.65;46230693;CHEMBL600250;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-5.11;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.00000776247116628691
MM471079;MM471079;O=C(c1ccc(Cn2ccc3ccccc32)cc1)N1CCC(N2CCCC2)C1;LRYZIKHXEUKDPW-QFIPXVFZSA-N;373.5;4;46230691;CHEMBL602515;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1069493/target=_blank>CHEMBL1069493</a>;;-5.08;Cole DC, Gross JL, Comery TA, Aschmies S, Hirst WD, Kelley C, Kim JI, Kubek K, Ning X, Platt BJ, Robichaud AJ, Solvibile WR, Stock JR, Tawa G, Williams MJ, Ellingboe JW.: Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists. Bioorg Med Chem Lett, Volume 20 (3), 2010;PAMPA;0.00000831763771102671
MM472634;MM472634;O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1;MOQCFMZWVKQBAP-UHFFFAOYSA-N;478.82;5.87;46190808;CHEMBL603141;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-10;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.0000000001
MM473778;MM473778;Cc1c(Nc2c(C#N)cncc2C=CCCCN2CCN(C)CC2)ccc2[nH]ccc12;LBDMJMNVJZNONC-GQCTYLIASA-N;414.56;4.53;44251778;CHEMBL603217;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.15;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000007079457843841373
MM473775;MM473775;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCNCC2)ccc2[nH]ccc12;BUCGAQTZOOCIRW-DUXPYHPUSA-N;386.5;3.8;44473009;CHEMBL603418;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-6.96;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000010964781961431852
MM473028;MM473028;COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC;ULXYUIOTBNWJFH-UHFFFAOYSA-N;425.53;2.75;44819015;CHEMBL598336;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-6.22;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000006025595860743581
MM473029;MM473029;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC;AOTJVGQNGQYEAY-UHFFFAOYSA-N;445.52;3.53;25057409;CHEMBL604087;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-5.44;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.0000036307805477010103
MM473024;MM473024;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C;ZHYPMHNQQRIWRP-UHFFFAOYSA-N;431.54;4.25;25054568;CHEMBL604249;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-4.68;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00002089296130854041
MM473026;MM473026;COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC;OKHVXBABEFQOCR-UHFFFAOYSA-N;420.47;3.38;44819193;CHEMBL605360;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066165/target=_blank>CHEMBL1066165</a>;;-5;Morwick T, BĂĽttner FH, Cywin CL, Dahmann G, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Mao W, Marshall D, Paw Z, Shih CK, Wu F, Young E.: Hit to lead account of the discovery of bisbenzamide and related ureidobenzamide inhibitors of Rho kinase. J Med Chem, Volume 53 (2), 2010;PAMPA;0.00001
MM473787;MM473787;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCCNCC2)ccc2[nH]ccc12;HFSXGAKDODZJBV-GORDUTHDSA-N;400.53;4.19;44251907;CHEMBL606133;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-8;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000001
MM473779;MM473779;Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12;DNZGKSANTHABGF-GVTIMSHASA-N;386.5;3.92;44473015;CHEMBL606148;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1067370/target=_blank>CHEMBL1067370</a>;;-7.22;Tumey LN, Bhagirath N, Brennan A, Brooijmans N, Lee J, Yang X, Boschelli DH.: 5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem, Volume 17 (23), 2009;PAMPA;0.00000006025595860743581
Ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;MM00511;CCOC(=O)C1(c2ccccc2)CCN(C)CC1;XADCESSVHJOZHK-UHFFFAOYSA-N;247.34;2.21;4058;CHEMBL607;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.4;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000039810717055349695
MM472629;MM472629;O=C(CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1;OOAQCUJVRKPEEO-UHFFFAOYSA-N;438.76;5.14;46225304;CHEMBL608266;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2398830/target=_blank>CHEMBL2398830</a>;;-10;Bell JL, Haak AJ, Wade SM, Kirchhoff PD, Neubig RR, Larsen SD.: Optimization of novel nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway as potential anti-metastasis agents. Bioorg Med Chem Lett, Volume 23 (13), 2013;PAMPA;0.0000000001
MM473021;MM473021;Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1;MGILTQRFNXGDIM-UHFFFAOYSA-N;471.33;3.93;24752505;CHEMBL611631;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1074697/target=_blank>CHEMBL1074697</a>;;-5.44;Kitas E, Mohr P, Kuhn B, Hebeisen P, Wessel HP, Haap W, Ruf A, Benz J, Joseph C, Huber W, Sanchez RA, Paehler A, Benardeau A, Gubler M, Schott B, Tozzo E.: Sulfonylureido thiazoles as fructose-1,6-bisphosphatase inhibitors for the treatment of type-2 diabetes. Bioorg Med Chem Lett, Volume 20 (2), 2010;PAMPA;0.0000036307805477010103
Sufentanil;MM00304;CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1;GGCSSNBKKAUURC-UHFFFAOYSA-N;386.56;4.21;41693;CHEMBL658;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-4.42;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000038018939632056124
Morphine;MM00524;CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5;BQJCRHHNABKAKU-UHFFFAOYSA-N;285.34;1.2;5288826;CHEMBL70;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-6.7;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.00000019952623149688787
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3066824/target=_blank>CHEMBL3066824</a>;;-4.77;Akamatsu M.: Importance of physicochemical properties for the design of new pesticides. J Agric Food Chem, Volume 59 (7), 2011;PAMPA;0.00001698243652461746
MM474149;MM474149;O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12;GZUITABIAKMVPG-UHFFFAOYSA-N;473.59;6.08;5035;CHEMBL81;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3536106/target=_blank>CHEMBL3536106</a>;;-5.52;Nakamori F, Naritomi Y, Hosoya K, Moriguchi H, Tetsuka K, Furukawa T, Kadono K, Yamano K, Terashita S, Teramura T.: Quantitative prediction of human intestinal glucuronidation effects on intestinal availability of UDP-glucuronosyltransferase substrates using in vitro data. Drug Metab Dispos, Volume 40 (9), 2012;PAMPA;0.0000030199517204020193
Chlorothiazide;MM00641;NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O;JBMKAUGHUNFTOL-UHFFFAOYSA-N;295.73;0.13;2720;CHEMBL842;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1769838/target=_blank>CHEMBL1769838</a>;;-7.52;Flaten GE, Kottra G, Stensen W, Isaksen G, Karstad R, Svendsen JS, Daniel H, Svenson J.: In vitro characterization of human peptide transporter hPEPT1 interactions and passive permeation studies of short cationic antimicrobial peptides. J Med Chem, Volume 54 (7), 2011;PAMPA;0.000000030199517204020194
MM472953;MM472953;COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O;MBNGWHIJMBWFHU-UHFFFAOYSA-N;300.27;2.59;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988140/target=_blank>CHEMBL988140</a>;;-4.12;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;PAMPA;0.00007585775750291836
MM473606;MM473606;O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1;FBRUCPZAISLOOV-UHFFFAOYSA-N;309.41;3.47;4064342;CHEMBL91621;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4222546/target=_blank>CHEMBL4222546</a>;;-2.85;Hammill JT, Scott DC, Min J, Connelly MC, Holbrook G, Zhu F, Matheny A, Yang L, Singh B, Schulman BA, Guy RK.: Piperidinyl Ureas Chemically Control Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem, Volume 61 (7), 2018;PAMPA;0.001412537544622754
Naringenin;MM00673;O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21;FTVWIRXFELQLPI-UHFFFAOYSA-N;272.26;2.51;439246;CHEMBL9352;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL988140/target=_blank>CHEMBL988140</a>;;-4.59;Serra H, Mendes T, Bronze MR, SimplĂ­cio AL.: Prediction of intestinal absorption and metabolism of pharmacologically active flavones and flavanones. Bioorg Med Chem, Volume 16 (7), 2008;PAMPA;0.000025703957827688645
MM474386;MM474386;CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5;UQCNKQCJZOAFTQ-ISWURRPUSA-N;301.34;0.75;;;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4323355/target=_blank>CHEMBL4323355</a>;;-5.49;Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, BrockmĂ¶ller J, Tzvetkov MV.: Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1. J Med Chem, Volume 62 (21), 2019;PAMPA;0.000003235936569296281
MM474411;MM474411;O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1;;446.49;4.13;;CHEMBL1222791;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1228262/target=_blank>CHEMBL1228262</a>,meanlogPermvalue;;-4.18;Sampognaro AJ, Wittman MD, Carboni JM, Chang C, Greer AF, Hurlburt WW, Sack JS, Vyas DM.: Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase. Bioorg Med Chem Lett, Volume 20 (17), 2010;PAMPA;0.00006606934480075965
MM474632;MM474632;NCC1CC1CN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21;;376.55;3.07;145956824;CHEMBL4163770;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4144850/target=_blank>CHEMBL4144850</a>,meanlogPermvalue;;-5.58;Jecs E, Miller EJ, Wilson RJ, Nguyen HH, Tahirovic YA, Katzman BM, Truax VM, Kim MB, Kuo KM, Wang T, Sum CS, Cvijic ME, Schroeder GM, Wilson LJ, Liotta DC.: Synthesis of Novel Tetrahydroisoquinoline CXCR4 Antagonists with Rigidified Side-Chains. ACS Med Chem Lett, Volume 9 (2), 2018;PAMPA;0.0000026302679918953817
MM472919;MM472919;c1ccc(C2Cc3nccn3C2)cc1;;184.24;2.22;12764879;CHEMBL465963;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>,meanlogPermvalue;;-4.43;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00003715352290971728
MM472922;MM472922;COCc1ccccc1C1CCc2nc[nH]c2C1;;242.32;2.83;44593580;CHEMBL466876;GENER;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015850/target=_blank>CHEMBL1015850</a>,meanlogPermvalue;;-4.46;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;PAMPA;0.00003467368504525317
Ethanolamine;MM00490;NCCO;HZAXFHJVJLSVMW-UHFFFAOYSA-N;61.08;-1.06;700;CHEMBL104943;GENER;ELIP;25;;renalliposomes;;-4.89;Piqueras AI, Somers M, Hammond TG, Strange K, Harris HW, Gawryl M, Zeidel ML.: Permeability properties of rat renal lysosomes. Am J Physiol, Volume 266 (1 pt 1), 1994;BLM;0.000012882495516931348
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one;MM00331;Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C;RMMXTBMQSGEXHJ-UHFFFAOYSA-N;231.3;1.55;6009;CHEMBL288470;LEC;EPAM;25;0;;;-4.76;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000017378008287493764
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;LEC;EPAM;25;0;;;-4.95;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001122018454301963
Coumarin;MM00042;O=c1ccc2ccccc2o1;ZYGHJZDHTFUPRJ-UHFFFAOYSA-N;146.15;1.79;323;CHEMBL6466;LEC;EPAM;25;0;;;-4.55;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00002818382931264455
2-methylphenol;MM01283;Cc1ccccc1O;QWVGKYWNOKOFNN-UHFFFAOYSA-N;108.14;1.7;335;;LEC;EPAM;25;0;;;-4.28;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00005248074602497723
Benzene-1,4-diol;MM00951;Oc1ccc(O)cc1;QIGBRXMKCJKVMJ-UHFFFAOYSA-N;110.11;1.1;785;CHEMBL537;LEC;EPAM;25;0;;;-5.14;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000007244359600749906
1H-indole;MM01048;c1ccc2[nH]ccc2c1;SIKJAQJRHWYJAI-UHFFFAOYSA-N;117.15;2.17;798;;LEC;EPAM;25;0;;;-4.5;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000031622776601683795
Phenol;MM00206;Oc1ccccc1;ISWSIDIOOBJBQZ-UHFFFAOYSA-N;94.11;1.39;996;CHEMBL14060;LEC;EPAM;25;0;;;-4.33;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00004677351412871981
Phenytoin;MM00406;O=C1N=C(O)NC1(c1ccccc1)c1ccccc1;CXOFVDLJLONNDW-UHFFFAOYSA-N;252.27;1.97;1775;CHEMBL16;LEC;EPAM;25;0;;;-4.41;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000038904514499428046
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;LEC;EPAM;25;0;;;-6.04;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000009120108393559096
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;LEC;EPAM;25;0;;;-5.31;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000004897788193684467
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;LEC;EPAM;25;0;;;-5.54;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000002884031503126606
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;MM01050;CCNc1nc(Cl)nc(NC(C)C)n1;MXWJVTOOROXGIU-UHFFFAOYSA-N;215.69;1.78;2256;;LEC;EPAM;25;0;;;-4.53;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00002951209226666384
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;LEC;EPAM;25;0;;;-5.41;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000003890451449942805
Diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane;MM00931;CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1;FHIVAFMUCKRCQO-UHFFFAOYSA-N;304.35;3.58;3017;;LEC;EPAM;25;0;;;-5.28;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000005248074602497723
Hydrochlorothiazide;MM00373;NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O;JZUFKLXOESDKRF-UHFFFAOYSA-N;297.75;-0.35;3639;CHEMBL435;LEC;EPAM;25;0;;;-6.59;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000002570395782768865
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;LEC;EPAM;25;0;;;-5.37;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000004265795188015926
Corticosterone;MM00346;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12;OMFXVFTZEKFJBZ-UHFFFAOYSA-N;346.47;2.67;5753;CHEMBL110739;LEC;EPAM;25;0;;;-4.77;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001698243652461746
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;LEC;EPAM;25;0;;;-5.45;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000003548133892335753
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;LEC;EPAM;25;0;;;-5.47;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000033884415613920275
Chloramphenicol;MM00342;O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl;WIIZWVCIJKGZOK-UHFFFAOYSA-N;323.13;0.91;5959;CHEMBL130;LEC;EPAM;25;0;;;-5.41;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000003890451449942805
Aniline;MM00039;Nc1ccccc1;PAYRUJLWNCNPSJ-UHFFFAOYSA-N;93.13;1.27;6115;CHEMBL538;LEC;EPAM;25;0;;;-4.12;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00007585775750291836
Diethyl Phthalate;MM00195;CCOC(=O)c1ccccc1C(=O)OCC;FLKPEMZONWLCSK-UHFFFAOYSA-N;222.24;2.04;6781;;LEC;EPAM;25;0;;;-4.82;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000015135612484362071
2-Nitroaniline;MM01055;Nc1ccccc1[N+](=O)[O-];DPJCXCZTLWNFOH-UHFFFAOYSA-N;138.13;1.18;6946;;LEC;EPAM;25;0;;;-4.54;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000028840315031266056
2-Nitrophenol;MM01056;O=[N+]([O-])c1ccccc1O;IQUPABOKLQSFBK-UHFFFAOYSA-N;139.11;1.3;6947;;LEC;EPAM;25;0;;;-4.24;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000057543993733715664
2,5-Dichloronitrobenzene;MM01057;O=[N+]([O-])c1cc(Cl)ccc1Cl;RZKKOBGFCAHLCZ-UHFFFAOYSA-N;192;2.9;6977;;LEC;EPAM;25;0;;;-5.11;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00000776247116628691
1,1'-biphenyl;MM01058;c1ccc(-c2ccccc2)cc1;ZUOUZKKEUPVFJK-UHFFFAOYSA-N;154.21;3.35;7095;;LEC;EPAM;25;0;;;-5.95;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000001122018454301963
2-Chloroaniline;MM01059;Nc1ccccc1Cl;AKCRQHGQIJBRMN-UHFFFAOYSA-N;127.57;1.92;7240;;LEC;EPAM;25;0;;;-4.48;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000033113112148259076
2-Chlorophenol;MM00219;Oc1ccccc1Cl;ISPYQTSUDJAMAB-UHFFFAOYSA-N;128.56;2.05;7245;CHEMBL108877;LEC;EPAM;25;0;;;-4.3;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00005011872336272725
3-Nitroaniline;MM00137;Nc1cccc([N+](=O)[O-])c1;XJCVRTZCHMZPBD-UHFFFAOYSA-N;138.13;1.18;7423;;LEC;EPAM;25;0;;;-4.67;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000021379620895022323
4-Nitroaniline;MM01060;Nc1ccc([N+](=O)[O-])cc1;TYMLOMAKGOJONV-UHFFFAOYSA-N;138.13;1.18;7475;;LEC;EPAM;25;0;;;-4.68;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00002089296130854041
5-Ethyl-2-methylpyridine;MM01061;CCc1ccc(C)nc1;NTSLROIKFLNUIJ-UHFFFAOYSA-N;121.18;1.95;7728;;LEC;EPAM;25;0;;;-5.55;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000002818382931264455
2,4-Dimethylphenol;MM01062;Cc1ccc(O)c(C)c1;KUFFULVDNCHOFZ-UHFFFAOYSA-N;122.17;2.01;7771;;LEC;EPAM;25;0;;;-4.61;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000024547089156850286
4-Chloroaniline;MM00811;Nc1ccc(Cl)cc1;QSNSCYSYFYORTR-UHFFFAOYSA-N;127.57;1.92;7812;;LEC;EPAM;25;0;;;-4.38;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00004168693834703355
3-Chloroaniline;MM01063;Nc1cccc(Cl)c1;PNPCRKVUWYDDST-UHFFFAOYSA-N;127.57;1.92;7932;;LEC;EPAM;25;0;;;-4.44;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000363078054770101
2,4-Dichlorophenol;MM00800;Oc1ccc(Cl)cc1Cl;HFZWRUODUSTPEG-UHFFFAOYSA-N;163;2.7;8449;;LEC;EPAM;25;0;;;-4.93;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000011748975549395302
Dimethyl Phthalate;MM00938;COC(=O)c1ccccc1C(=O)OC;NIQCNGHVCWTJSM-UHFFFAOYSA-N;194.19;1.26;8554;;LEC;EPAM;25;0;;;-4.36;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000043651583224016566
2-(1H-indol-3-yl)ethanol;MM01064;OCCc1c[nH]c2ccccc12;MBBOMCVGYCRMEA-UHFFFAOYSA-N;161.2;1.7;10685;;LEC;EPAM;25;0;;;-4.72;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000019054607179632484
3-Nitrophenol;MM00225;O=[N+]([O-])c1cccc(O)c1;RTZZCYNQPHTPPL-UHFFFAOYSA-N;139.11;1.3;11137;;LEC;EPAM;25;0;;;-4.77;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001698243652461746
N-phenylaniline;MM01065;c1ccc(Nc2ccccc2)cc1;DMBHHRLKUKUOEG-UHFFFAOYSA-N;169.23;3.43;11487;;LEC;EPAM;25;0;;;-5.51;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000003090295432513592
4-cyanophenol;MM00231;N#Cc1ccc(O)cc1;CVNOWLNNPYYEOH-UHFFFAOYSA-N;119.12;1.26;13019;;LEC;EPAM;25;0;;;-4.77;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001698243652461746
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one;MM01067;COc1nn(CSP(=S)(OC)OC)c(=O)s1;MEBQXILRKZHVCX-UHFFFAOYSA-N;302.34;1.52;13709;;LEC;EPAM;25;0;;;-4.97;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001071519305237607
(2-butan-2-ylphenyl) N-methylcarbamate;MM01068;CCC(C)c1ccccc1OC(=O)NC;DIRFUJHNVNOBMY-UHFFFAOYSA-N;207.27;2.92;19588;;LEC;EPAM;25;0;;;-4.91;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001230268770812381
2-methoxy-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinine;MM01069;COP1(=S)OCc2ccccc2O1;OUNSASXJZHBGAI-UHFFFAOYSA-N;216.2;2.47;19657;;LEC;EPAM;25;0;;;-5.03;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000009332543007969906
Pyrene;MM00163;c1cc2ccc3cccc4ccc(c1)c2c34;BBEAQIROQSPTKN-UHFFFAOYSA-N;202.26;4.58;31423;;LEC;EPAM;25;0;;;-5.65;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000022387211385683376
Di(propan-2-yloxy)phosphorylsulfanylmethylbenzene;MM01070;CC(C)OP(=O)(OC(C)C)SCc1ccccc1;FCOAHACKGGIURQ-UHFFFAOYSA-N;288.35;4.88;33294;;LEC;EPAM;25;0;;;-4.93;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000011748975549395302
S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate;MM01071;CCN(CC)C(=O)SCc1ccc(Cl)cc1;QHTQREMOGMZHJV-UHFFFAOYSA-N;257.79;4.04;34192;;LEC;EPAM;25;0;;;-4.69;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000020417379446695274
1,2-Dibenzoyl-1-tert-butylhydrazine;MM01073;CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1;NISLLQUWIJASOV-UHFFFAOYSA-N;296.37;3.27;86307;;LEC;EPAM;25;0;;;-4.78;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000016595869074375598
N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;MM01074;O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1;YWTYJOPNNQFBPC-UHFFFAOYSA-N;255.67;0.69;86418;;LEC;EPAM;25;0;;;-5.34;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000004570881896148752
Tebufenozide;MM01075;CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1;QYPNKSZPJQQLRK-UHFFFAOYSA-N;352.48;4.45;91773;;LEC;EPAM;25;0;;;-4.8;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00001584893192461114
Methoxyfenozide;MM01077;COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C;QCAWEPFNJXQPAN-UHFFFAOYSA-N;368.48;4.21;105010;;LEC;EPAM;25;0;;;-4.72;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000019054607179632484
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;MM01078;CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1;CNKHSLKYRMDDNQ-UHFFFAOYSA-N;330.82;3.93;114994;;LEC;EPAM;25;0;;;-4.76;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000017378008287493764
L-Tryptophanamide;MM01079;NC(=O)C(N)Cc1c[nH]c2ccccc12;JLSKPBDKNIXMBS-UHFFFAOYSA-N;203.25;0.52;439356;;LEC;EPAM;25;0;;;-5.56;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000002754228703338169
Indole-3-carboxamide;MM01080;NC(=O)c1c[nH]c2ccccc12;LSGKMZLPZFPAIN-UHFFFAOYSA-N;160.18;1.27;2192542;;LEC;EPAM;25;0;;;-5.21;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000006165950018614822
Gly-Trp-NH2;MM01081;NCC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O;YZMFLZVJQTUTKK-UHFFFAOYSA-N;260.3;-0.36;3081965;;LEC;EPAM;25;0;;;-6.38;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000004168693834703355
Cyclo(-Gly-Trp);MM01082;O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)N1;IFQZEERDQXQTLJ-UHFFFAOYSA-N;243.27;0.33;6997508;;LEC;EPAM;25;0;;;-6.02;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000009549925860214369
Cyclo(-Trp-Trp);MM01084;O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12;DNHODRZUCGXYKU-UHFFFAOYSA-N;372.43;2.42;7091706;;LEC;EPAM;25;0;;;-5.04;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000009120108393559096
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide;MM01085;Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1;HPNSNYBUADCFDR-UHFFFAOYSA-N;394.52;4.52;10157484;;LEC;EPAM;25;0;;;-4.78;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.000016595869074375598
Ac-Tyr-Phe-NH2;MM01086;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(N)=O;QJOFRQKWYZAXIZ-UHFFFAOYSA-N;369.42;0.65;11068626;;LEC;EPAM;25;0;;;-6.92;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00000012022644346174132
Cyclo(-Trp-Tyr);MM01087;O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1;ZJDMXAAEAVGGSK-ROUUACIJSA-N;349.39;1.64;;;LEC;EPAM;25;0;;;-6.17;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000006760829753919819
Ac-Tyr-Leu-NH2;MM01088;CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(N)=O;WGDDMZFVKNOORS-UHFFFAOYSA-N;335.4;0.46;14562813;;LEC;EPAM;25;0;;;-6.54;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.00000028840315031266057
Ac-Trp-Val-NH2;MM01093;CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C;ZFFQYIRICYOHAN-UHFFFAOYSA-N;344.42;0.84;44424860;;LEC;EPAM;25;0;;;-6.18;Fujikawa M, Nakao K, Shimizu R, Akamatsu M.: QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg Med Chem, Volume 15 (11), 3756-3767, 2007;PAMPA;0.0000006606934480075964
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;PL-A;EPAM;25;0;;;-5.74;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.0000018197008586099826
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;PL-A;EPAM;25;0;;;-7.37;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.00000004265795188015925
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;PL-A;EPAM;25;0;;;-5.09;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000008128305161640995
Colchicine;MM00345;COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2;IAKHMKGGTNLKSZ-UHFFFAOYSA-N;399.44;2.87;6167;CHEMBL87;PL-A;EPAM;25;0;;;-7.6;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.00000002511886431509582
Dexamethasone;MM00355;C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO;UREBDLICKHMUKA-CXSFZGCWSA-N;392.47;1.9;5743;CHEMBL384467;PL-A;EPAM;25;0;;;-6.39;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.00000040738027780411303
Etoposide;MM00361;COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O;VJJPUSNTGOMMGY-UHFFFAOYSA-N;588.56;1.34;36462;CHEMBL44657;PL-A;EPAM;25;0;;;-6.48;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.0000003311311214825908
Loperamide;MM00509;CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1;RDOIQAHITMMDAJ-UHFFFAOYSA-N;477.05;5.09;3955;CHEMBL841;PL-A;EPAM;25;0;;;-5.23;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000005888436553555884
Loratadine;MM00385;CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1;JCCNYMKQOSZNPW-UHFFFAOYSA-N;382.89;4.89;3957;CHEMBL998;PL-A;EPAM;25;0;;;-5.52;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.0000030199517204020193
Methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;MM01377;COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1;OPXLLQIJSORQAM-UHFFFAOYSA-N;295.3;2.97;4030;;PL-A;EPAM;25;0;;;-5.02;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000009549925860214369
Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;MM00397;COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-];HYIMSNHJOBLJNT-UHFFFAOYSA-N;346.34;2.18;4485;CHEMBL193;PL-A;EPAM;25;0;;;-4.96;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000010964781961431852
Reserpine;MM01381;COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC;QEVHRUUCFGRFIF-UHFFFAOYSA-N;608.69;4.17;5770;CHEMBL772;PL-A;EPAM;25;0;;;-5.21;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000006165950018614822
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;PL-A;EPAM;25;0;;;-4.74;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000018197008586099827
Yohimbine;MM01382;COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21;BLGXFZZNTVWLAY-UHFFFAOYSA-N;354.45;2.65;8969;;PL-A;EPAM;25;0;;;-5.31;Kerns E. H., Di L., Petusky S., Farris M., Ley R., Jupp P.: Combined Application of Parallel Artificial Membrane Permeability Assay and Caco-2 Permeability Assays in Drug Discovery. J. Pharm. Sci., 93(6), 1440-1453, 2004.;PAMPA;0.000004897788193684467
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1044750/target=_blank>CHEMBL1044750</a>;;-6;Jeong HC, Park NJ, Chae CH, Musilek K, Kassa J, Kuca K, Jung YS.: Fluorinated pyridinium oximes as potential reactivators for acetylcholinesterases inhibited by paraoxon organophosphorus agent. Bioorg Med Chem, Volume 17 (17), 2009;PAMPA;0.000001
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901113/target=_blank>CHEMBL901113</a>;;-8;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;PAMPA;0.00000001
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1044750/target=_blank>CHEMBL1044750</a>;;-5.1;Jeong HC, Park NJ, Chae CH, Musilek K, Kassa J, Kuca K, Jung YS.: Fluorinated pyridinium oximes as potential reactivators for acetylcholinesterases inhibited by paraoxon organophosphorus agent. Bioorg Med Chem, Volume 17 (17), 2009;PAMPA;0.000007943282347242822
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-4.85;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000014125375446227555
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901113/target=_blank>CHEMBL901113</a>;;-5.93;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;PAMPA;0.0000011748975549395304
MM472730;MM472730;CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C1=O;;755.01;3.57;53356537;CHEMBL3221410;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580063/target=_blank>CHEMBL3580063</a>;;-5.52;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.0000030199517204020193
MM474157;MM474157;CC(C)CC1NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)CC(O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)N(C)C(=O)CC1O;GQRZGXQUKPLNJS-AVXDTYAOSA-N;793.1;3.17;122177356;CHEMBL3576959;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-6;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000001
MM474158;MM474158;CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-VTGDPKQBSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.1;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000007943282347242822
MM474159;MM474159;CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-QZTRYRPESA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-4.92;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000012022644346174132
MM474160;MM474160;CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-GWYBMRKGSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.15;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000007079457843841373
MM474161;MM474161;CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-GTOQBJDISA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.7;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.0000019952623149688787
MM474162;MM474162;CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-MUISJDQHSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-4.7;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000019952623149688786
MM474163;MM474163;CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-FZGOKCJASA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.22;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000006025595860743581
MM474164;MM474164;CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]1O;GQRZGXQUKPLNJS-NIVRRFDCSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.4;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000003981071705534969
MM474165;MM474165;CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-UCIOJSPUSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.52;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.0000030199517204020193
MM474166;MM474166;CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H]1O;GQRZGXQUKPLNJS-YWNYESAZSA-N;793.1;3.17;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.15;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000007079457843841373
MM474167;MM474167;C/C1=C\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O;MBKSSZAQPAQEDO-BFMADXGOSA-N;789.12;4.37;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.52;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.0000030199517204020193
MM474168;MM474168;CC1=CC(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)N(C)C(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C1=O;MBKSSZAQPAQEDO-YODRVHRQSA-N;789.12;4.37;122177367;CHEMBL3576970;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-4.96;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.000010964781961431852
MM474169;MM474169;C/C1=C\[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O;MBKSSZAQPAQEDO-HBHUAFJWSA-N;789.12;4.37;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5.52;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.0000030199517204020193
MM474170;MM474170;C/C1=C\[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O;MBKSSZAQPAQEDO-GUPKISLBSA-N;789.12;4.37;;;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3580062/target=_blank>CHEMBL3580062</a>;;-5;Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.: Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products. J Med Chem, Volume 58 (11), 2015;PAMPA;0.00001
Testosterone;MM00423;CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12;MUMGGOZAMZWBJJ-UHFFFAOYSA-N;288.43;3.88;6013;CHEMBL386630;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL901113/target=_blank>CHEMBL901113</a>;;-5.06;Hess S, Ovadia O, Shalev DE, Senderovich H, Qadri B, Yehezkel T, Salitra Y, Sheynis T, Jelinek R, Gilon C, Hoffman A.: Effect of structural and conformation modifications, including backbone cyclization, of hydrophilic hexapeptides on their intestinal permeability and enzymatic stability. J Med Chem, Volume 50 (24), 2007;PAMPA;0.000008709635899560814
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;LEC;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2379911/target=_blank>CHEMBL2379911</a>;;-4.99;Ramanujulu PM, Yang T, Yap SQ, Wong FC, Casey PJ, Wang M, Go ML.: Functionalized indoleamines as potent, drug-like inhibitors of isoprenylcysteine carboxyl methyltransferase (Icmt). Eur J Med Chem, Volume 63, 2013;PAMPA;0.000010232929922807536
MM474184;MM474184;O=C(O)c1ccc(O)c2ncccc12;JGRPKOGHYBAVMW-UHFFFAOYSA-N;189.17;1.64;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.7;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0000019952623149688787
MM474767;MM474767;CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21;HKAUEDVXIIXVGY-UHFFFAOYSA-N;407.61;5.88;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL2379914/target=_blank>CHEMBL2379914</a>;;-4.85;Ramanujulu PM, Yang T, Yap SQ, Wong FC, Casey PJ, Wang M, Go ML.: Functionalized indoleamines as potent, drug-like inhibitors of isoprenylcysteine carboxyl methyltransferase (Icmt). Eur J Med Chem, Volume 63, 2013;PAMPA;0.000014125375446227555
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-3.95;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0001122018454301963
MM474075;MM474075;CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Cl)c3)c2-c2ccccc2S1(=O)=O;;558.04;3.96;86578575;CHEMBL3233234;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3241273/target=_blank>CHEMBL3241273</a>;;-5.64;Manfroni G, Manvar D, Barreca ML, Kaushik-Basu N, Leyssen P, Paeshuyse J, Cannalire R, Iraci N, Basu A, Chudaev M, Zamperini C, Dreassi E, Sabatini S, Tabarrini O, Neyts J, Cecchetti V.: New pyrazolobenzothiazine derivatives as hepatitis C virus NS5B polymerase palm site I inhibitors. J Med Chem, Volume 57 (8), 2014;PAMPA;0.0000022908676527677747
MM474075;MM474075;CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Cl)c3)c2-c2ccccc2S1(=O)=O;;558.04;3.96;86578575;CHEMBL3233234;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3241274/target=_blank>CHEMBL3241274</a>;;-5.38;Manfroni G, Manvar D, Barreca ML, Kaushik-Basu N, Leyssen P, Paeshuyse J, Cannalire R, Iraci N, Basu A, Chudaev M, Zamperini C, Dreassi E, Sabatini S, Tabarrini O, Neyts J, Cecchetti V.: New pyrazolobenzothiazine derivatives as hepatitis C virus NS5B polymerase palm site I inhibitors. J Med Chem, Volume 57 (8), 2014;PAMPA;0.000004168693834703355
MM474185;MM474185;O=C(Nc1ccccn1)c1ccc2c(C(=O)O)ccc(O)c2n1;KWECDLRNPWIXNI-UHFFFAOYSA-N;309.28;2.29;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.54;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.000002884031503126606
MM474186;MM474186;CN(C)C(=O)c1ccc2c(C(=O)O)ccc(O)c2n1;RTCKZHLVNQLLSJ-UHFFFAOYSA-N;260.25;1.34;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.52;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0000030199517204020193
MM474187;MM474187;Cc1ccccc1NC(=O)c1ccc2c(C(=O)O)ccc(O)c2n1;QXFOWWOUEVOISF-UHFFFAOYSA-N;322.32;3.2;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.41;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.000003890451449942805
MM474188;MM474188;O=C(Nc1nc2ccccc2[nH]1)c1ccc2c(C(=O)O)ccc(O)c2n1;RKWHBQTUWVMODN-UHFFFAOYSA-N;348.32;2.77;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.17;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.000006760829753919819
MM474189;MM474189;O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(C(=O)O)ccc(O)c2n1;DDWKDMPRLULLKO-UHFFFAOYSA-N;375.38;3.09;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.44;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0000036307805477010103
MM474190;MM474190;CCN(CC)C(=O)c1ccc2c(C(=O)O)ccc(O)c2n1;PCFYPROHAZLTDW-UHFFFAOYSA-N;288.3;2.12;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.64;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0000022908676527677747
MM474191;MM474191;CN1CCN(C(=O)c2ccc3c(C(=O)O)ccc(O)c3n2)CC1;ZBSRPBAAJNLOAH-UHFFFAOYSA-N;315.33;1.03;;;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.48;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.0000033113112148259077
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL3637355/target=_blank>CHEMBL3637355</a>;;-5.35;Feng T, Li D, Wang H, Zhuang J, Liu F, Bao Q, Lei Y, Chen W, Zhang X, Xu X, Sun H, You Q, Guo X.: Novel 5-carboxy-8-HQ based histone demethylase JMJD2A inhibitors: introduction of an additional carboxyl group at the C-2 position of quinoline. Eur J Med Chem, Volume 105, 2015;PAMPA;0.000004466835921509635
MM471052;MM471052;O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12;;270.24;2.58;;CHEMBL8260;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL974561/target=_blank>CHEMBL974561</a>;;-6.42;TarragĂł T, Kichik N, Claasen B, Prades R, TeixidĂł M, Giralt E.: Baicalin, a prodrug able to reach the CNS, is a prolyl oligopeptidase inhibitor. Bioorg Med Chem, Volume 16 (15), 2008;PAMPA;0.00000038018939632056126
MM471051;MM471051;O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O;;446.36;0.14;;CHEMBL485818;GIT-0;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL974561/target=_blank>CHEMBL974561</a>,meanlogPermvalue;;-5.78;TarragĂł T, Kichik N, Claasen B, Prades R, TeixidĂł M, Giralt E.: Baicalin, a prodrug able to reach the CNS, is a prolyl oligopeptidase inhibitor. Bioorg Med Chem, Volume 16 (15), 2008;PAMPA;0.0000016595869074375596
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-4.95;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.00001122018454301963
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-4.95;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.00001122018454301963
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-4.9;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000012589254117941661
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-4.93;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000011748975549395302
MM474359;MM474359;CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1;VAAUVRVFOQPIGI-SPQHTLEESA-N;554.59;-1.2;;;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
MM471113;MM471113;O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1;WXTKBXGKRLFVQP-UHFFFAOYSA-N;389.54;4.52;11625278;CHEMBL3824248;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-6.15;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000007079457843841374
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-5.47;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000033884415613920275
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-6.52;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000003019951720402019
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
Sulfasalazine;MM00690;O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O;NCEXYHBECQHGNR-UHFFFAOYSA-N;398.4;3.7;5359476;CHEMBL421;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
MM474355;MM474355;Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1;;389.54;4.44;;CHEMBL4277879;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-6.15;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000007079457843841374
MM474356;MM474356;Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21;;375.52;4.21;;CHEMBL4282414;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-5.34;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000004570881896148752
MM474358;MM474358;O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1;;375.52;4.13;;CHEMBL4283651;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
MM474354;MM474354;O=C(Cc1c[nH]c2ccc(Br)cc12)NCCC1CCN(Cc2ccccc2)CC1;;454.41;4.89;;CHEMBL4285818;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-6.3;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000005011872336272725
MM474357;MM474357;Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21;;389.54;4.14;;CHEMBL4293015;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-5.26;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000054954087385762485
MM474353;MM474353;O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1;;403.57;4.91;;CHEMBL4294109;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
Coumarin;MM00042;O=c1ccc2ccccc2o1;ZYGHJZDHTFUPRJ-UHFFFAOYSA-N;146.15;1.79;323;CHEMBL6466;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-4.66;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.00002187761623949552
Coumarin;MM00042;O=c1ccc2ccccc2o1;ZYGHJZDHTFUPRJ-UHFFFAOYSA-N;146.15;1.79;323;CHEMBL6466;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-4.71;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000019498445997580456
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-5.13;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000007413102413009177
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-5.19;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.000006456542290346549
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255025/target=_blank>CHEMBL4255025</a>;;-6.05;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000008912509381337459
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;PL-A;EPAM;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL4255026/target=_blank>CHEMBL4255026</a>;;-7;Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-PĂ©rez V, MartĂ­nez-Gonzalez L, PĂ©rez DI, Perez C, Canales A, CaĂ±ada FJ, Campillo NE, Carvalho I, Martinez A, Martinez A.: Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors. Eur J Med Chem, Volume 145, 2018;PAMPA;0.0000001
MM474864;MM474864;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1;AGZWJSVSGAGFQV-IZZNHLLZSA-N;482.58;4.01;49862161;CHEMBL1209056;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.72;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000019054607179632483
MM474865;MM474865;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3nccn3)c2)CCCCC1;OWCGQYLBTBEMDE-LOSJGSFVSA-N;483.56;3.4;49862162;CHEMBL1209057;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.35;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000004466835921509635
MM474866;MM474866;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCO3)c2)CCCCC1;ABEHCBWGIABROV-AJRFNQODSA-N;486.6;4.67;49862203;CHEMBL1209105;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.93;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000011748975549395302
MM474867;MM474867;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1;;486.6;4.33;46927945;CHEMBL1209106;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00001
MM474868;MM474868;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCCC3=O)c2)CCCCC1;WLNJAXBWILAYMG-IZZNHLLZSA-N;499.6;3.95;49862204;CHEMBL1209107;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.62;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000023988329190194897
MM474869;MM474869;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOC3=O)c2)CCCCC1;YXVNISVSDYADOS-LOSJGSFVSA-N;501.57;3.78;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.66;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000021877616239495517
MM474870;MM474870;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCNC3=O)c2)CCCCC1;FKHMBXUPOKQOFP-LOSJGSFVSA-N;500.59;3.35;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-6.15;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000007079457843841374
MM474871;MM474871;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCC3=O)c2)CCCCC1;BYVHUPDBTJVHPS-ZLEDJERYSA-N;498.61;4.66;49862245;CHEMBL1209167;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.29;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000005128613839913648
MM474872;MM474872;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1;OYEGKOBVNHEMFR-YSDFFMNWSA-N;525.64;4.34;49862291;CHEMBL1209221;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.51;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000003090295432513592
MM474873;MM474873;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCCCC3=O)c2)CCCCC1;KNSUFDSYTXUXKM-RRPNLBNLSA-N;513.63;4.34;49862292;CHEMBL1209222;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.96;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000001096478196143185
MM474874;MM474874;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCOCC3=O)c2)CCCCC1;HKSCWIPGCWNQID-IZZNHLLZSA-N;515.6;3.19;49862293;CHEMBL1209223;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-6.1;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000007943282347242822
MM474875;MM474875;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCCNC3=O)c2)CCCCC1;ZKBURWOWKRJMHV-IZZNHLLZSA-N;514.62;3.74;49862343;CHEMBL1209284;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-6.7;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00000019952623149688787
MM474876;MM474876;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCCOCC3=O)c2)CCCCC1;PCWSXIPKKVFNIH-RRPNLBNLSA-N;529.63;3.58;49862344;CHEMBL1209285;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-6.3;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.0000005011872336272725
MM474877;MM474877;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCOCOC3)c2)CCCCC1;SNCUIVJNMNJXKM-WHWDJVTISA-N;516.63;4.3;49862345;CHEMBL1209286;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.86;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000013803842646028839
MM474878;MM474878;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CCCOCC3)c2)CCCCC1;LKMGTFRKDSLFSR-WUFINQPMSA-N;515.65;4.05;49862408;CHEMBL1209355;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.97;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00001071519305237607
MM474879;MM474879;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCO3)c2)CC1;DGXDCVZUXDMTLV-XAGPSQNTSA-N;444.52;3.5;49862409;CHEMBL1209356;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.94;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000011481536214968817
MM474880;MM474880;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1;MPYBDRDFSBFESO-ZXABPTRBSA-N;458.55;3.68;49862410;CHEMBL1209357;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5.05;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00000891250938133746
MM474881;MM474881;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCCCO3)c2)CC1;OPNYLVKDDWJTDR-ZXABPTRBSA-N;458.55;3.89;49862411;CHEMBL1209358;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.95;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00001122018454301963
MM474882;MM474882;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3COCCO3)c2)CC1;NGSPCALCYZCXEJ-XAGPSQNTSA-N;460.52;2.74;49862453;CHEMBL1209418;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-5;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.00001
MM474883;MM474883;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(N3CC4CC3CO4)c2)CC1;VVZYJILCHBDRDY-ZOOXZOTBSA-N;471.55;2.63;49862454;CHEMBL1209419;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1211028/target=_blank>CHEMBL1211028</a>;;-4.86;Truong AP, Probst GD, Aquino J, Fang L, Brogley L, Sealy JM, Hom RK, Tucker JA, John V, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, TĂłth G, Yao N, Brecht E, Pan H, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Zmolek W, Quinn KP, Sauer JM.: Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents. Bioorg Med Chem Lett, Volume 20 (16), 2010;MDCK;0.000013803842646028839
MM474893;MM474893;O=C(NCC(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1;;586.45;4.61;11399131;CHEMBL1222288;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1227417/target=_blank>CHEMBL1227417</a>;;-6.47;Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM.: Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett, Volume 20 (17), 2010;MDCK;0.00000033884415613920274
MM474894;MM474894;CCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2;;614.51;5.09;46935021;CHEMBL1222291;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1227417/target=_blank>CHEMBL1227417</a>;;-5.07;Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM.: Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett, Volume 20 (17), 2010;MDCK;0.00000851138038202376
MM474904;MM474904;Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;419.47;3.05;;CHEMBL1257534;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260873/target=_blank>CHEMBL1260873</a>;;-6.43;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.0000003715352290971728
MM474904;MM474904;Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;419.47;3.05;;CHEMBL1257534;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260875/target=_blank>CHEMBL1260875</a>;;-7.52;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000000030199517204020194
MM474904;MM474904;Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;419.47;3.05;;CHEMBL1257534;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260880/target=_blank>CHEMBL1260880</a>;;-6.2;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000000630957344480193
MM474905;MM474905;Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;420.45;3.1;;CHEMBL1257535;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260873/target=_blank>CHEMBL1260873</a>;;-5.6;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.0000025118864315095823
MM474905;MM474905;Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;420.45;3.1;;CHEMBL1257535;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260875/target=_blank>CHEMBL1260875</a>;;-7.3;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.00000005011872336272725
MM474906;MM474906;Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;404.46;2.98;;CHEMBL1257652;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260873/target=_blank>CHEMBL1260873</a>;;-4.5;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000031622776601683795
MM474906;MM474906;Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;404.46;2.98;;CHEMBL1257652;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260875/target=_blank>CHEMBL1260875</a>;;-5.42;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000003801893963205613
MM474907;MM474907;Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21;;419.47;3.71;;CHEMBL1257653;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260873/target=_blank>CHEMBL1260873</a>;;-4.86;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000013803842646028839
MM474929;MM474929;CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1;;337.35;1.12;;CHEMBL126;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1645815/target=_blank>CHEMBL1645815</a>;;-5.05;Guarino VR, Nti-Addae K, Stella VJ.: MDCK cell permeability characteristics of a sulfenamide prodrug: strategic implications in considering sulfenamide prodrugs for oral delivery of NH-acids. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.00000891250938133746
MM474932;MM474932;O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1;OHUXKIXTONEVBL-UHFFFAOYSA-N;478.56;4.28;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-4.73;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.000018620871366628657
MM474933;MM474933;O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1;IJTANTDZFOCBKK-UHFFFAOYSA-N;385.47;4.52;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-6.05;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.0000008912509381337459
MM474934;MM474934;O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1;LCBNUBGZQBBNPG-UHFFFAOYSA-N;387.44;3.37;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-4.8;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.00001584893192461114
MM474935;MM474935;O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(F)ccc2c1;PXOJJCCSYAVCPK-UHFFFAOYSA-N;405.43;3.51;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-5.14;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.000007244359600749906
MM474936;MM474936;O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1;JPTYCOMKVYISJL-UHFFFAOYSA-N;457.53;3.8;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-4.66;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.00002187761623949552
MM474937;MM474937;O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1;YPAADIPEHKVUEJ-UHFFFAOYSA-N;464.53;4.22;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-5.29;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.000005128613839913648
MM474938;MM474938;O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1;IOZQORJWOUBHKH-UHFFFAOYSA-N;476.58;5.44;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1648833/target=_blank>CHEMBL1648833</a>;;-5.09;Probst GD, Bowers S, Sealy JM, Truong AP, Hom RK, Galemmo RA, Konradi AW, Sham HL, Quincy DA, Pan H, Yao N, Lin M, TĂłth G, Artis DR, Zmolek W, Wong K, Qin A, Lorentzen C, Nakamura DF, Quinn KP, Sauer JM, Powell K, Ruslim L, Wright S, Chereau D, Ren Z, Anderson JP, Bard F, Yednock TA, Griswold-Prenner I.: Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.000008128305161640995
MM474939;MM474939;O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1;;455.44;5.39;24771824;CHEMBL1651534;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1656907/target=_blank>CHEMBL1656907</a>;;-4.82;Johnson DS, Stiff C, Lazerwith SE, Kesten SR, Fay LK, Morris M, Beidler D, Liimatta MB, Smith SE, Dudley DT, Sadagopan N, Bhattachar SN, Kesten SJ, Nomanbhoy TK, Cravatt BF, Ahn K.: Discovery of PF-04457845: A Highly Potent, Orally Bioavailable, and Selective Urea FAAH Inhibitor. ACS Med Chem Lett, Volume 2 (2), 2011;MDCK;0.000015135612484362071
MM474948;MM474948;CC(CC(=O)N1CC2CC1CN2C(=O)C1(C(C)C)CCC(NC2CCOCC2F)C1)C(F)(F)F;DWWWMCPBDXIVTJ-FSPVYIBDSA-N;491.57;3.3;53324943;CHEMBL1684707;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1686108/target=_blank>CHEMBL1686108</a>;;-4.93;Trujillo JI, Huang W, Hughes RO, Rogier DJ, Turner SR, Devraj R, Morton PA, Xue CB, Chao G, Covington MB, Newton RC, Metcalf B.: Design and synthesis of novel CCR2 antagonists: investigation of non-aryl/heteroaryl binding motifs. Bioorg Med Chem Lett, Volume 21 (6), 2011;MDCK;0.000011748975549395302
MM474949;MM474949;CC(C)C1(C(=O)N2CC3CC2CN3C(=O)CCC(F)(F)F)CCC(NC2CCOCC2F)C1;VOTFTZKGSDZWFG-OBILSORKSA-N;477.54;3.05;53326645;CHEMBL1684708;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1686108/target=_blank>CHEMBL1686108</a>;;-5.08;Trujillo JI, Huang W, Hughes RO, Rogier DJ, Turner SR, Devraj R, Morton PA, Xue CB, Chao G, Covington MB, Newton RC, Metcalf B.: Design and synthesis of novel CCR2 antagonists: investigation of non-aryl/heteroaryl binding motifs. Bioorg Med Chem Lett, Volume 21 (6), 2011;MDCK;0.00000831763771102671
MM475046;MM475046;O=C(NC1CN2CCC1CC2)c1cc2ccoc2cn1;IPKZCLGGYKRDES-ZDUSSCGKSA-N;271.32;1.65;9930121;CHEMBL214268;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932562/target=_blank>CHEMBL932562</a>;;-4.47;Acker BA, Jacobsen EJ, Rogers BN, Wishka DG, Reitz SC, Piotrowski DW, Myers JK, Wolfe ML, Groppi VE, Thornburgh BA, Tinholt PM, Walters RR, Olson BA, Fitzgerald L, Staton BA, Raub TJ, Krause M, Li KS, Hoffmann WE, Hajos M, Hurst RS, Walker DP.: Discovery of N-[(3R,5R)-1-azabicyclo[3.2.1]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide as an agonist of the alpha7 nicotinic acetylcholine receptor: in vitro and in vivo activity. Bioorg Med Chem Lett, Volume 18 (12), 2008;MDCK;0.000033884415613920276
MM475047;MM475047;O=C(NC1CC2CCN(C2)C1)c1ccc2occc2c1;CGFMUJGGEUGESY-BXUZGUMPSA-N;270.33;2.26;10236295;CHEMBL258031;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932562/target=_blank>CHEMBL932562</a>;;-5.42;Acker BA, Jacobsen EJ, Rogers BN, Wishka DG, Reitz SC, Piotrowski DW, Myers JK, Wolfe ML, Groppi VE, Thornburgh BA, Tinholt PM, Walters RR, Olson BA, Fitzgerald L, Staton BA, Raub TJ, Krause M, Li KS, Hoffmann WE, Hajos M, Hurst RS, Walker DP.: Discovery of N-[(3R,5R)-1-azabicyclo[3.2.1]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide as an agonist of the alpha7 nicotinic acetylcholine receptor: in vitro and in vivo activity. Bioorg Med Chem Lett, Volume 18 (12), 2008;MDCK;0.000003801893963205613
MM475048;MM475048;O=C(NC1CC2CCN(C2)C1)c1ccc2ncsc2c1;BBHOTKRCKZTVKM-ZYHUDNBSSA-N;287.39;2.12;20754424;CHEMBL258239;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932562/target=_blank>CHEMBL932562</a>;;-6.7;Acker BA, Jacobsen EJ, Rogers BN, Wishka DG, Reitz SC, Piotrowski DW, Myers JK, Wolfe ML, Groppi VE, Thornburgh BA, Tinholt PM, Walters RR, Olson BA, Fitzgerald L, Staton BA, Raub TJ, Krause M, Li KS, Hoffmann WE, Hajos M, Hurst RS, Walker DP.: Discovery of N-[(3R,5R)-1-azabicyclo[3.2.1]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide as an agonist of the alpha7 nicotinic acetylcholine receptor: in vitro and in vivo activity. Bioorg Med Chem Lett, Volume 18 (12), 2008;MDCK;0.00000019952623149688787
MM475053;MM475053;CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1;BZUIGXZUUGQBLL-UHFFFAOYSA-N;494.99;3.35;11634645;CHEMBL258282;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL947910/target=_blank>CHEMBL947910</a>;;-5.02;Ducray R, Ballard P, Barlaam BC, Hickinson MD, Kettle JG, Ogilvie DJ, Trigwell CB.: Novel 3-alkoxy-1H-pyrazolo[3,4-d]pyrimidines as EGFR and erbB2 receptor tyrosine kinase inhibitors. Bioorg Med Chem Lett, Volume 18 (3), 2008;MDCK;0.000009549925860214369
MM475045;MM475045;COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1;;333.82;3.46;;CHEMBL260259;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932531/target=_blank>CHEMBL932531</a>;;-4.66;Fish PV, Deur C, Gan X, Greene K, Hoople D, Mackenny M, Para KS, Reeves K, Ryckmans T, Stiff C, Stobie A, Wakenhut F, Whitlock GA.: Design and synthesis of morpholine derivatives. SAR for dual serotonin & noradrenaline reuptake inhibition. Bioorg Med Chem Lett, Volume 18 (8), 2008;MDCK;0.00002187761623949552
MM475050;MM475050;Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1;;334.42;5.04;44452935;CHEMBL270791;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933946/target=_blank>CHEMBL933946</a>;;-4.39;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.0000407380277804113
MM475051;MM475051;CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1;;320.39;4.69;25022704;CHEMBL273208;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933946/target=_blank>CHEMBL933946</a>;;-4.6;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.000025118864315095822
MM474768;MM474768;CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1;;380.54;3.66;;CHEMBL296468;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1002046/target=_blank>CHEMBL1002046</a>;;-7.78;Choong IC, Serafimova I, Fan J, Stockett D, Chan E, Cheeti S, Lu Y, Fahr B, Pham P, Arkin MR, Walker DH, Hoch U.: A diaminocyclohexyl analog of SNS-032 with improved permeability and bioavailability properties. Bioorg Med Chem Lett, Volume 18 (21), 2008;MDCK;0.000000016595869074375597
MM474768;MM474768;CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1;;380.54;3.66;;CHEMBL296468;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-7.78;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.000000016595869074375597
MM475075;MM475075;CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCNC3)s2)o1;USAKOZCUIYTREA-UHFFFAOYSA-N;380.54;3.66;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.9;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000012589254117941662
MM475052;MM475052;Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1;;284.4;4.37;44452994;CHEMBL403363;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933946/target=_blank>CHEMBL933946</a>;;-4.42;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.000038018939632056124
MM475049;MM475049;O=C(NC1CC2CCN(C2)C1)c1cc2ccoc2cn1;PTGWFYYEAUFEAS-ZYHUDNBSSA-N;271.32;1.65;10107234;CHEMBL403858;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932562/target=_blank>CHEMBL932562</a>;;-4.68;Acker BA, Jacobsen EJ, Rogers BN, Wishka DG, Reitz SC, Piotrowski DW, Myers JK, Wolfe ML, Groppi VE, Thornburgh BA, Tinholt PM, Walters RR, Olson BA, Fitzgerald L, Staton BA, Raub TJ, Krause M, Li KS, Hoffmann WE, Hajos M, Hurst RS, Walker DP.: Discovery of N-[(3R,5R)-1-azabicyclo[3.2.1]oct-3-yl]furo[2,3-c]pyridine-5-carboxamide as an agonist of the alpha7 nicotinic acetylcholine receptor: in vitro and in vivo activity. Bioorg Med Chem Lett, Volume 18 (12), 2008;MDCK;0.00002089296130854041
MM475020;MM475020;Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;;539.99;5.55;15984101;CHEMBL425647;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.57;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.0000026915348039269138
MM475076;MM475076;C[C@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1;SSMMYRQDZBSVCY-VXGBXAGGSA-N;394.57;3.91;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.36;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000043651583224016567
MM475077;MM475077;C[C@@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1;SSMMYRQDZBSVCY-NWDGAFQWSA-N;394.57;3.91;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-7.1;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000007943282347242822
MM475078;MM475078;CC1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CN1;QALGDBRHRSNPSF-UHFFFAOYSA-N;394.57;4.05;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.4;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.0000003981071705534969
MM475079;MM475079;CC1CNCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1;SSMMYRQDZBSVCY-UHFFFAOYSA-N;394.57;3.91;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.63;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000023442288153199228
MM475080;MM475080;CC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1;WDVFSNIVMZTNHY-UHFFFAOYSA-N;394.57;4.05;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-7.66;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.000000021877616239495518
MM475081;MM475081;CCC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1;WBUZWMNIWAQICA-UHFFFAOYSA-N;408.59;4.44;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-7.12;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000007585775750291836
MM475082;MM475082;C[C@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1;SSMMYRQDZBSVCY-NEPJUHHUSA-N;394.57;3.91;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.78;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.00000016595869074375596
MM475104;MM475104;O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;BBJDKAQNUQEOHQ-ROUUACIJSA-N;578.4;6.04;44588445;CHEMBL456180;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.24;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000005754399373371567
MM475105;MM475105;Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1CC(F)CC1COc1ccc(C(=O)O)cc1;RWXLEGJTWXHYFT-PMACEKPBSA-N;618.89;6.31;44587964;CHEMBL456348;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.33;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000004677351412871981
MM475106;MM475106;O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;HYXDOLUWKMWHER-ROUUACIJSA-N;594.85;6.55;44588524;CHEMBL456399;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.05;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.00000891250938133746
MM475107;MM475107;Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1CC(F)CC1COc1ccc(C(=O)O)cc1;IIABHYNBTSJROG-PMACEKPBSA-N;574.44;6.2;44588525;CHEMBL456608;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.46;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000003467368504525317
MM475108;MM475108;Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;ICYQFAXGIFGNST-PMACEKPBSA-N;574.44;6.2;44588480;CHEMBL456814;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.27;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000005370317963702533
MM475109;MM475109;Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;YNJNDBAQPYNBTR-PMACEKPBSA-N;557.98;5.69;44588481;CHEMBL456815;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.55;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000002818382931264455
MM475110;MM475110;Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;WRDAJCAOSGLLQW-SFTDATJTSA-N;557.98;5.69;25147778;CHEMBL457223;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.59;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.0000025703957827688647
MM475111;MM475111;Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;TVEYZMJRXVGMPY-PMACEKPBSA-N;557.98;5.69;44587965;CHEMBL458484;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.62;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.0000023988329190194897
MM474775;MM474775;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C(F)C1;;366.42;-0.15;44565582;CHEMBL472992;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.81;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000015488166189124828
MM474776;MM474776;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC1;;316.41;-0.44;44565584;CHEMBL472993;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-5.57;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.0000026915348039269138
MM474777;MM474777;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1;;334.4;-0.49;44565585;CHEMBL473188;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.89;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000012882495516931348
MM474770;MM474770;CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1;;420.51;4.42;16202164;CHEMBL473384;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1011625/target=_blank>CHEMBL1011625</a>;;-4.74;Birch AM, Birtles S, Buckett LK, Kemmitt PD, Smith GJ, Smith TJ, Turnbull AV, Wang SJ.: Discovery of a potent, selective, and orally efficacious pyrimidinooxazinyl bicyclooctaneacetic acid diacylglycerol acyltransferase-1 inhibitor. J Med Chem, Volume 52 (6), 2009;MDCK;0.000018197008586099827
MM474778;MM474778;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCCC1;;330.44;-0.05;44565889;CHEMBL473418;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-5.24;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000005754399373371567
MM474779;MM474779;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)C1;;348.43;-0.1;44565890;CHEMBL473419;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.94;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000011481536214968817
MM474780;MM474780;O=C(C1CC(N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1;;366.42;0.2;44565870;CHEMBL474409;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-5.03;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000009332543007969906
MM474781;MM474781;O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1;;433.43;1.82;44565871;CHEMBL474410;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.79;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.0000162181009735893
MM474782;MM474782;O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1;;366.42;-0.15;;CHEMBL474421;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-5.43;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.0000037153522909717276
MM474783;MM474783;O=C(C1CC(N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1;;405.45;1.55;44565844;CHEMBL475246;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.73;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000018620871366628657
MM474769;MM474769;CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CC[C@H](N)CC3)s2)o1;JFSGUSJACVSEKX-HAQNSBGRSA-N;366.56;4.4;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1002046/target=_blank>CHEMBL1002046</a>;;-7.01;Choong IC, Serafimova I, Fan J, Stockett D, Chan E, Cheeti S, Lu Y, Fahr B, Pham P, Arkin MR, Walker DH, Hoch U.: A diaminocyclohexyl analog of SNS-032 with improved permeability and bioavailability properties. Bioorg Med Chem Lett, Volume 18 (21), 2008;MDCK;0.00000009772372209558111
MM475083;MM475083;CC1NCCCC1C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1;LOUYPYUMEQLFIO-UHFFFAOYSA-N;394.57;4.05;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-6.38;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.0000004168693834703355
MM475084;MM475084;CC(C)C1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1;SYGZEVSXMXZNJX-UHFFFAOYSA-N;422.62;4.68;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL965587/target=_blank>CHEMBL965587</a>;;-7.27;Fan J, Fahr B, Stockett D, Chan E, Cheeti S, Serafimova I, Lu Y, Pham P, Walker DH, Hoch U, Choong IC.: Modifications of the isonipecotic acid fragment of SNS-032: analogs with improved permeability and lower efflux ratio. Bioorg Med Chem Lett, Volume 18 (23), 2008;MDCK;0.000000053703179637025324
MM474784;MM474784;N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCC(F)(F)C3)C2)CC1;;390.44;0.67;44565872;CHEMBL514011;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.98;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000010471285480508985
MM474785;MM474785;O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1;;348.43;-0.1;;CHEMBL514623;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-5.07;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.00000851138038202376
MM475112;MM475112;Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;IXKJOSLEQCGVAX-SFTDATJTSA-N;557.98;5.69;44588004;CHEMBL515348;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.92;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.0000012022644346174132
MM475113;MM475113;Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1CC(F)CC1COc1ccc(C(=O)O)cc1;DOJRXKAOYCDVRA-VXKWHMMOSA-N;554.02;5.86;44588482;CHEMBL515662;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.74;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.0000018197008586099826
MM475114;MM475114;O=C(Nc1cc(F)c(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br;IWGNNKVAMHXIPW-ROUUACIJSA-N;622.85;6.14;44588526;CHEMBL515819;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL987229/target=_blank>CHEMBL987229</a>;;-5.19;Muro F, Iimura S, Yoneda Y, Chiba J, Watanabe T, Setoguchi M, Iigou Y, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Identification of 4-[1-[3-chloro-4-[N'-(5-fluoro-2-methylphenyl)ureido]phenylacetyl]-(4S)-fluoro-(2S)-pyrrolidinylmethoxy]benzoic acid as a potent, orally active VLA-4 antagonist. Bioorg Med Chem, Volume 16 (23), 2008;MDCK;0.000006456542290346549
MM474787;MM474787;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1;;402.4;0.44;44565583;CHEMBL515869;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022014/target=_blank>CHEMBL1022014</a>;;-4.64;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.00002290867652767775
MM474813;MM474813;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1;;474.59;3.97;;CHEMBL570556;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045215/target=_blank>CHEMBL1045215</a>;;-5.09;Sealy JM, Truong AP, Tso L, Probst GD, Aquino J, Hom RK, Jagodzinska BM, Dressen D, Wone DW, Brogley L, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Dappen MS, Toth G, Pan H, Ruslim L, Miller J, Bova MP, Sinha S, Quinn KP, Sauer JM.: Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg Med Chem Lett, Volume 19 (22), 2009;MDCK;0.000008128305161640995
MM474814;MM474814;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CC[C@@H](O)CC1;GJZNABCEATUZGN-NAVOWQOKSA-N;488.62;4.09;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045215/target=_blank>CHEMBL1045215</a>;;-6.52;Sealy JM, Truong AP, Tso L, Probst GD, Aquino J, Hom RK, Jagodzinska BM, Dressen D, Wone DW, Brogley L, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Dappen MS, Toth G, Pan H, Ruslim L, Miller J, Bova MP, Sinha S, Quinn KP, Sauer JM.: Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg Med Chem Lett, Volume 19 (22), 2009;MDCK;0.0000003019951720402019
MM474817;MM474817;C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1;OTXHDBQTORDBPA-SNVBAGLBSA-N;377.83;4.14;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048202/target=_blank>CHEMBL1048202</a>;;-4.7;Truong AP, Aubele DL, Probst GD, Neitzel ML, Semko CM, Bowers S, Dressen D, Hom RK, Konradi AW, Sham HL, Garofalo AW, Keim PS, Wu J, Dappen MS, Wong K, Goldbach E, Quinn KP, Sauer JM, Brigham EF, Wallace W, Nguyen L, Hemphill SS, Bova MP, Bard F, Yednock TA, Basi G.: Design, synthesis, and structure-activity relationship of novel orally efficacious pyrazole/sulfonamide based dihydroquinoline gamma-secretase inhibitors. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000019952623149688786
MM474815;MM474815;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1;;472.62;5.12;11754571;CHEMBL571860;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045215/target=_blank>CHEMBL1045215</a>;;-6.15;Sealy JM, Truong AP, Tso L, Probst GD, Aquino J, Hom RK, Jagodzinska BM, Dressen D, Wone DW, Brogley L, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Dappen MS, Toth G, Pan H, Ruslim L, Miller J, Bova MP, Sinha S, Quinn KP, Sauer JM.: Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg Med Chem Lett, Volume 19 (22), 2009;MDCK;0.0000007079457843841374
MM474818;MM474818;O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1;VEHFINFYUNHULM-GOSISDBHSA-N;438.41;4.29;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1048202/target=_blank>CHEMBL1048202</a>;;-4.6;Truong AP, Aubele DL, Probst GD, Neitzel ML, Semko CM, Bowers S, Dressen D, Hom RK, Konradi AW, Sham HL, Garofalo AW, Keim PS, Wu J, Dappen MS, Wong K, Goldbach E, Quinn KP, Sauer JM, Brigham EF, Wallace W, Nguyen L, Hemphill SS, Bova MP, Bard F, Yednock TA, Basi G.: Design, synthesis, and structure-activity relationship of novel orally efficacious pyrazole/sulfonamide based dihydroquinoline gamma-secretase inhibitors. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000025118864315095822
MM474841;MM474841;Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1;BSNKYWSMUAGMDO-UHFFFAOYSA-N;258.33;1.82;11184481;CHEMBL604798;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1070103/target=_blank>CHEMBL1070103</a>;;-4.74;O'Donnell CJ, Rogers BN, Bronk BS, Bryce DK, Coe JW, Cook KK, Duplantier AJ, Evrard E, HajĂłs M, Hoffmann WE, Hurst RS, Maklad N, Mather RJ, McLean S, Nedza FM, O'Neill BT, Peng L, Qian W, Rottas MM, Sands SB, Schmidt AW, Shrikhande AV, Spracklin DK, Wong DF, Zhang A, Zhang L.: Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel alpha 7 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders in schizophrenia: synthesis, SAR development, and in vivo efficacy in cognition models. J Med Chem, Volume 53 (3), 2010;MDCK;0.000018197008586099827
MM474816;MM474816;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1;BAILJXDQIBWAPX-ZDCXKQOISA-N;510.63;4.07;;;MDCK;EMDCK;25;0;fromAtoB,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1045215/target=_blank>CHEMBL1045215</a>;;-5.8;Sealy JM, Truong AP, Tso L, Probst GD, Aquino J, Hom RK, Jagodzinska BM, Dressen D, Wone DW, Brogley L, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Dappen MS, Toth G, Pan H, Ruslim L, Miller J, Bova MP, Sinha S, Quinn KP, Sauer JM.: Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg Med Chem Lett, Volume 19 (22), 2009;MDCK;0.000001584893192461114
MM474860;MM474860;O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)C1CCNC1;;339.22;3.23;46882857;CHEMBL1079263;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112306/target=_blank>CHEMBL1112306</a>;;-6;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000001
MM474861;MM474861;CC(C)CN(C(=O)c1cccc(Cl)c1Cl)C1CCNC1;;315.24;3.45;11392888;CHEMBL1080787;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112306/target=_blank>CHEMBL1112306</a>;;-4.8;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00001584893192461114
MM474862;MM474862;O=C(c1cccc(Cl)c1Cl)N(C1CCCC1)C1CCNC1;;327.26;3.74;23582127;CHEMBL1080968;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112306/target=_blank>CHEMBL1112306</a>;;-5;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00001
MM474885;MM474885;CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1;ZXEQISNRIFKVAM-UHFFFAOYSA-N;408.55;2.52;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217492/target=_blank>CHEMBL1217492</a>;;-4.22;Ward SE, Harries M, Aldegheri L, Andreotti D, Ballantine S, Bax BD, Harris AJ, Harker AJ, Lund J, Melarange R, Mingardi A, Mookherjee C, Mosley J, Neve M, Oliosi B, Profeta R, Smith KJ, Smith PW, Spada S, Thewlis KM, Yusaf SP.: Discovery of N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a novel clinical AMPA receptor positive modulator. J Med Chem, Volume 53 (15), 2010;MDCK;0.000060255958607435806
MM474886;MM474886;CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)cc2C1;KJGGJMVDQRUQSH-UHFFFAOYSA-N;422.57;2.54;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217492/target=_blank>CHEMBL1217492</a>;;-4.16;Ward SE, Harries M, Aldegheri L, Andreotti D, Ballantine S, Bax BD, Harris AJ, Harker AJ, Lund J, Melarange R, Mingardi A, Mookherjee C, Mosley J, Neve M, Oliosi B, Profeta R, Smith KJ, Smith PW, Spada S, Thewlis KM, Yusaf SP.: Discovery of N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a novel clinical AMPA receptor positive modulator. J Med Chem, Volume 53 (15), 2010;MDCK;0.00006918309709189363
MM474887;MM474887;CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1;QXQSUBKWSHMXDP-INIZCTEOSA-N;334.42;2.68;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217492/target=_blank>CHEMBL1217492</a>;;-4.16;Ward SE, Harries M, Aldegheri L, Andreotti D, Ballantine S, Bax BD, Harris AJ, Harker AJ, Lund J, Melarange R, Mingardi A, Mookherjee C, Mosley J, Neve M, Oliosi B, Profeta R, Smith KJ, Smith PW, Spada S, Thewlis KM, Yusaf SP.: Discovery of N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a novel clinical AMPA receptor positive modulator. J Med Chem, Volume 53 (15), 2010;MDCK;0.00006918309709189363
MM474888;MM474888;Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1;OCJKHBCJMIOPJS-SFHVURJKSA-N;330.45;2.85;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217492/target=_blank>CHEMBL1217492</a>;;-4.2;Ward SE, Harries M, Aldegheri L, Andreotti D, Ballantine S, Bax BD, Harris AJ, Harker AJ, Lund J, Melarange R, Mingardi A, Mookherjee C, Mosley J, Neve M, Oliosi B, Profeta R, Smith KJ, Smith PW, Spada S, Thewlis KM, Yusaf SP.: Discovery of N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a novel clinical AMPA receptor positive modulator. J Med Chem, Volume 53 (15), 2010;MDCK;0.00006309573444801929
MM474889;MM474889;CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1;QJVMDGUSBHUPRY-INIZCTEOSA-N;334.42;2.68;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217492/target=_blank>CHEMBL1217492</a>;;-4.25;Ward SE, Harries M, Aldegheri L, Andreotti D, Ballantine S, Bax BD, Harris AJ, Harker AJ, Lund J, Melarange R, Mingardi A, Mookherjee C, Mosley J, Neve M, Oliosi B, Profeta R, Smith KJ, Smith PW, Spada S, Thewlis KM, Yusaf SP.: Discovery of N-[(2S)-5-(6-fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a novel clinical AMPA receptor positive modulator. J Med Chem, Volume 53 (15), 2010;MDCK;0.00005623413251903491
MM474891;MM474891;CN(C)C(=O)NC1CCC(CCN2C3CCC2CC(Oc2cccc(C(N)=O)c2)C3)CC1;ZNKQZQCGGXGVRU-AGMAZQPASA-N;442.6;3.38;49865732;CHEMBL1223872;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1225860/target=_blank>CHEMBL1225860</a>;;-5.72;Brugel TA, Smith RW, Balestra M, Becker C, Daniels T, Koether GM, Throner SR, Panko LM, Brown DG, Liu R, Gordon J, Peters MF.: SAR development of a series of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as kappa opioid receptor antagonists. Part 2. Bioorg Med Chem Lett, Volume 20 (18), 2010;MDCK;0.0000019054607179632483
MM474892;MM474892;NC(=O)c1cccc(CC2CC3CCC(C2)N3Cc2ccccc2)c1;SKQZYGXREOYGMD-NUZGMZIFSA-N;334.46;3.77;49865783;CHEMBL1223952;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1225860/target=_blank>CHEMBL1225860</a>;;-4.85;Brugel TA, Smith RW, Balestra M, Becker C, Daniels T, Koether GM, Throner SR, Panko LM, Brown DG, Liu R, Gordon J, Peters MF.: SAR development of a series of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as kappa opioid receptor antagonists. Part 2. Bioorg Med Chem Lett, Volume 20 (18), 2010;MDCK;0.000014125375446227555
MM474895;MM474895;Cc1ccc(C(C)N2C3CCC2CC(Oc2cccc(C(N)=O)c2)C3)cn1;FFCXAJUMJUOFPK-KBMWQNTOSA-N;365.48;3.62;52944974;CHEMBL1257458;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1259366/target=_blank>CHEMBL1259366</a>;;-5.04;Brugel TA, Smith RW, Balestra M, Becker C, Daniels T, Hoerter TN, Koether GM, Throner SR, Panko LM, Folmer JJ, Cacciola J, Hunter AM, Liu R, Edwards PD, Brown DG, Gordon J, Ledonne NC, Pietras M, Schroeder P, Sygowski LA, Hirata LT, Zacco A, Peters MF.: Discovery of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as selective antagonists of the kappa opioid receptor. Part 1. Bioorg Med Chem Lett, Volume 20 (19), 2010;MDCK;0.000009120108393559096
MM474904;MM474904;Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;419.47;3.05;;CHEMBL1257534;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260874/target=_blank>CHEMBL1260874</a>;;-6.89;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.00000012882495516931348
MM474905;MM474905;Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;420.45;3.1;;CHEMBL1257535;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260874/target=_blank>CHEMBL1260874</a>;;-6.1;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.0000007943282347242822
MM474896;MM474896;Cc1ccc(CN2C3CCC2CC(Oc2cccc(C(N)=O)c2)C3)s1;RLHOWHVHHMGIKE-ALXJQNPVSA-N;356.49;3.73;49765077;CHEMBL1257578;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1259366/target=_blank>CHEMBL1259366</a>;;-4.89;Brugel TA, Smith RW, Balestra M, Becker C, Daniels T, Hoerter TN, Koether GM, Throner SR, Panko LM, Folmer JJ, Cacciola J, Hunter AM, Liu R, Edwards PD, Brown DG, Gordon J, Ledonne NC, Pietras M, Schroeder P, Sygowski LA, Hirata LT, Zacco A, Peters MF.: Discovery of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as selective antagonists of the kappa opioid receptor. Part 1. Bioorg Med Chem Lett, Volume 20 (19), 2010;MDCK;0.000012882495516931348
MM474906;MM474906;Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21;;404.46;2.98;;CHEMBL1257652;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260874/target=_blank>CHEMBL1260874</a>;;-5.12;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000007585775750291836
MM474907;MM474907;Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21;;419.47;3.71;;CHEMBL1257653;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260874/target=_blank>CHEMBL1260874</a>;;-5.92;Staben ST, Heffron TP, Sutherlin DP, Bhat SR, Castanedo GM, Chuckowree IS, Dotson J, Folkes AJ, Friedman LS, Lee L, Lesnick J, Lewis C, Murray JM, Nonomiya J, Olivero AG, Plise E, Pang J, Prior WW, Salphati L, Rouge L, Sampath D, Tsui V, Wan NC, Wang S, Weismann C, Wu P, Zhu BY.: Structure-based optimization of pyrazolo-pyrimidine and -pyridine inhibitors of PI3-kinase. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.0000012022644346174132
MM474897;MM474897;NC(=O)c1cccc(OC2CC3CCC(C2)N3CC2CCCCC2)c1;ZKZMTIDHRGLEJP-OPVJXMOQSA-N;342.48;3.74;49765080;CHEMBL1258279;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1259366/target=_blank>CHEMBL1259366</a>;;-5.08;Brugel TA, Smith RW, Balestra M, Becker C, Daniels T, Hoerter TN, Koether GM, Throner SR, Panko LM, Folmer JJ, Cacciola J, Hunter AM, Liu R, Edwards PD, Brown DG, Gordon J, Ledonne NC, Pietras M, Schroeder P, Sygowski LA, Hirata LT, Zacco A, Peters MF.: Discovery of 8-azabicyclo[3.2.1]octan-3-yloxy-benzamides as selective antagonists of the kappa opioid receptor. Part 1. Bioorg Med Chem Lett, Volume 20 (19), 2010;MDCK;0.00000831763771102671
MM474921;MM474921;COc1ccc(CC(=O)Nc2ccsc2-n2nccn2)cc1;KHIAZVHADWMRSJ-UHFFFAOYSA-N;314.37;2.52;46869677;CHEMBL1288006;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.82;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000015135612484362071
MM474922;MM474922;COc1ccc(CC(=O)Nc2ccsc2N2CCOC2=O)cc1;JXSJAJUZRYNVGF-UHFFFAOYSA-N;332.38;2.89;52942482;CHEMBL1288037;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.59;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000025703957827688645
MM474923;MM474923;COc1ccc(CC(=O)Nc2ccsc2-c2nc(N)n[nH]2)cc1;AFCVEHHRQVGWID-UHFFFAOYSA-N;329.39;2.31;46869742;CHEMBL1288039;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.61;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000024547089156850286
MM474924;MM474924;COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1;RYGONSQYUUISGP-UHFFFAOYSA-N;327.41;3.34;52948565;CHEMBL1288067;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-5.15;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000007079457843841373
MM474925;MM474925;COc1ccc(CC(=O)Nc2ccsc2-c2cnc(C)[nH]2)cc1;LFLTYJDEZSLZGL-UHFFFAOYSA-N;327.41;3.64;52946092;CHEMBL1288069;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.47;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000033884415613920276
MM474926;MM474926;COc1ccc(CC(=O)Nc2ccsc2-c2cnccn2)cc1;RVEHZFOKUTZKBA-UHFFFAOYSA-N;325.39;3.39;52941286;CHEMBL1288098;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.65;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.00002238721138568338
MM474927;MM474927;O=C(Cc1cccc2ncccc12)Nc1ccsc1-c1ncn[nH]1;MGGUVSLBKUKUGR-UHFFFAOYSA-N;335.39;3.26;46869877;CHEMBL1288099;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-5.22;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000006025595860743581
MM474928;MM474928;O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1;FFPJBQIHDBPVHZ-UHFFFAOYSA-N;351.46;4.6;46868930;CHEMBL1288100;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1291193/target=_blank>CHEMBL1291193</a>;;-4.58;Hom RK, Bowers S, Sealy JM, Truong AP, Probst GD, Neitzel ML, Neitz RJ, Fang L, Brogley L, Wu J, Konradi AW, Sham HL, TĂłth G, Pan H, Yao N, Artis DR, Quinn K, Sauer JM, Powell K, Ren Z, Bard F, Yednock TA, Griswold-Prenner I.: Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett, Volume 20 (24), 2010;MDCK;0.000026302679918953814
MM474972;MM474972;COc1cc(CC(C)N)c(OC)cc1I;;321.16;2.2;9840090;CHEMBL134519;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-4.67;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000021379620895022323
MM474972;MM474972;COc1cc(CC(C)N)c(OC)cc1I;;321.16;2.2;9840090;CHEMBL134519;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-4.9;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000012589254117941661
MM474973;MM474973;CC(N)Cn1ncc2ccc(O)c(F)c21;;209.22;1.23;135399866;CHEMBL197653;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-5.99;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000010232929922807537
MM474973;MM474973;CC(N)Cn1ncc2ccc(O)c(F)c21;;209.22;1.23;135399866;CHEMBL197653;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-5.95;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000001122018454301963
MM474974;MM474974;NCCn1ncc2ccc(O)cc21;;177.21;0.7;135520431;CHEMBL199385;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-6.55;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000002818382931264455
MM474974;MM474974;NCCn1ncc2ccc(O)cc21;;177.21;0.7;135520431;CHEMBL199385;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-6.19;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000000645654229034655
MM474975;MM474975;COc1ccc2cnn(CC(C)N)c2c1;;205.26;1.39;11708275;CHEMBL199775;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-4.73;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000018620871366628657
MM474975;MM474975;COc1ccc2cnn(CC(C)N)c2c1;;205.26;1.39;11708275;CHEMBL199775;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-4.85;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000014125375446227555
MM474976;MM474976;Cc1c(O)ccc2cnn(CC(C)N)c12;;205.26;1.4;135414348;CHEMBL200104;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-5.69;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000020417379446695273
MM474976;MM474976;Cc1c(O)ccc2cnn(CC(C)N)c12;;205.26;1.4;135414348;CHEMBL200104;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-5.6;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000025118864315095823
MM474977;MM474977;CC(N)Cn1ncc2ccc(O)c(I)c21;;317.13;1.69;135427931;CHEMBL201132;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-5.78;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000016595869074375596
MM474977;MM474977;CC(N)Cn1ncc2ccc(O)c(I)c21;;317.13;1.69;135427931;CHEMBL201132;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-5.91;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000012302687708123811
MM474771;MM474771;CS(=O)(=O)Nc1c(Cl)ccc2c1CCCC2c1ncc[nH]1;;325.82;2.9;25066019;CHEMBL256982;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015851/target=_blank>CHEMBL1015851</a>;;-5.15;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000007079457843841373
MM474978;MM474978;C[C@H](N)Cn1ncc2ccc(O)cc21;;191.23;1.09;;CHEMBL371300;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-6.15;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000007079457843841374
MM474978;MM474978;C[C@H](N)Cn1ncc2ccc(O)cc21;;191.23;1.09;;CHEMBL371300;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-6.12;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000007585775750291836
MM474979;MM474979;CC(N)Cn1ncc2ccc(O)c(Cl)c21;;225.68;1.74;135509961;CHEMBL373245;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-5.87;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000013489628825916533
MM474979;MM474979;CC(N)Cn1ncc2ccc(O)c(Cl)c21;;225.68;1.74;135509961;CHEMBL373245;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-5.78;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000016595869074375596
MM474842;MM474842;OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1;XEEQGYMUWCZPDN-UHFFFAOYSA-N;378.32;4.45;40692;CHEMBL172;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-5.03;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.000009332543007969906
MM474796;MM474796;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)C1;;406.94;2.87;44573162;CHEMBL448971;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.82;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000015135612484362071
MM475095;MM475095;CNC(=O)c1cccc(-c2ccccc2C2Cc3nccn3C2)c1;;317.39;3.25;44574106;CHEMBL466012;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.8;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00001584893192461114
MM475096;MM475096;N#Cc1ccccc1[C@@H]1Cc2nccn2C1;;209.25;2.09;;CHEMBL466046;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.46;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00003467368504525317
MM472929;MM472929;N#Cc1ccccc1C1Cc2nccn2C1;KMOFNRDXTFJLAO-UHFFFAOYSA-N;209.25;2.09;44219719;CHEMBL467916;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015851/target=_blank>CHEMBL1015851</a>;;-4.47;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000033884415613920276
MM475097;MM475097;c1cncc(-c2ccccc2C2Cc3nccn3C2)c1;;261.33;3.29;44574078;CHEMBL468711;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.36;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000043651583224016566
MM475115;MM475115;CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1;;322.45;3.7;;CHEMBL476116;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993587/target=_blank>CHEMBL993587</a>;;-4.96;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.000010964781961431852
MM475116;MM475116;CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;330.45;2.48;44578266;CHEMBL476312;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993587/target=_blank>CHEMBL993587</a>;;-5;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00001
MM474863;MM474863;CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1;;315.24;3.34;;CHEMBL476954;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112306/target=_blank>CHEMBL1112306</a>;;-4.82;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000015135612484362071
MM475117;MM475117;O=C(N1CCCC1)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;349.48;3.73;44578265;CHEMBL477148;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993587/target=_blank>CHEMBL993587</a>;;-5.7;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.0000019952623149688787
MM475118;MM475118;CCOC(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;324.42;3.67;24962988;CHEMBL478834;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993587/target=_blank>CHEMBL993587</a>;;-4.66;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00002187761623949552
MM474772;MM474772;COCc1c(Cl)ccc2c1CCC2c1ncc[nH]1;;262.74;3.29;44593557;CHEMBL481322;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015851/target=_blank>CHEMBL1015851</a>;;-4.4;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000039810717055349695
MM474772;MM474772;COCc1c(Cl)ccc2c1CCC2c1ncc[nH]1;;262.74;3.29;44593557;CHEMBL481322;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.4;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000039810717055349695
MM475101;MM475101;CN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1;FLWASHWEIGSTCQ-UHFFFAOYSA-N;437.5;3.34;44579942;CHEMBL482628;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL982608/target=_blank>CHEMBL982608</a>;;-5.15;Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ.: 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists. Bioorg Med Chem Lett, Volume 18 (18), 2008;MDCK;0.000007079457843841373
MM475102;MM475102;CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1;;480.57;2.82;44579795;CHEMBL490201;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL982608/target=_blank>CHEMBL982608</a>;;-6;Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ.: 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists. Bioorg Med Chem Lett, Volume 18 (18), 2008;MDCK;0.000001
MM475102;MM475102;CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1;;480.57;2.82;44579795;CHEMBL490201;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL982613/target=_blank>CHEMBL982613</a>;;-4.96;Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ.: 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists. Bioorg Med Chem Lett, Volume 18 (18), 2008;MDCK;0.000010964781961431852
MM474797;MM474797;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)CC1;;420.96;3.26;44225654;CHEMBL492301;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.82;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000015135612484362071
MM474798;MM474798;CN(CC1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CCNCC2;;372.49;2.17;42601404;CHEMBL492556;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.74;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000018197008586099827
MM474799;MM474799;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1;;392.91;2.48;44573160;CHEMBL493757;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.92;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000012022644346174132
MM474800;MM474800;CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2;;330.45;2.2;44573219;CHEMBL493950;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.54;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000028840315031266056
MM475098;MM475098;Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1;;280.31;2.82;44219718;CHEMBL506744;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.47;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000033884415613920276
MM475099;MM475099;CS(=O)(=O)Nc1cccc(-c2ccccc2C2Cc3nccn3C2)c1;;353.45;3.26;44574104;CHEMBL513871;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970455/target=_blank>CHEMBL970455</a>;;-4.96;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000010964781961431852
MM475119;MM475119;CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;359.5;2.32;44578319;CHEMBL514232;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993587/target=_blank>CHEMBL993587</a>;;-4.77;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00001698243652461746
MM474801;MM474801;O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2;;287.38;2.21;42601405;CHEMBL521805;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030734/target=_blank>CHEMBL1030734</a>;;-4.68;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.00002089296130854041
MM475103;MM475103;CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1;HBBWAOOGJLRAAQ-UHFFFAOYSA-N;502.66;2.79;44579828;CHEMBL524126;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL982608/target=_blank>CHEMBL982608</a>;;-6.22;Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ.: 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists. Bioorg Med Chem Lett, Volume 18 (18), 2008;MDCK;0.0000006025595860743581
MM474839;MM474839;O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1;;326.36;3.31;;CHEMBL552338;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1062507/target=_blank>CHEMBL1062507</a>;;-4.96;Fish PV, Wakenhut F, Ryckmans T, Stobie A.: Design, synthesis and evaluation of N-[(3S)-pyrrolidin-3-yl]benzamides as selective noradrenaline reuptake inhibitors: CNS penetration in a more polar template. Bioorg Med Chem Lett, Volume 19 (16), 2009;MDCK;0.000010964781961431852
MM474819;MM474819;OCc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1;BXRMHHSERKBUGT-UHFFFAOYSA-N;422.49;2.57;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1049653/target=_blank>CHEMBL1049653</a>;;-4.48;Menear KA, Gomez S, Malagu K, Bailey C, Blackburn K, Cockcroft XL, Ewen S, Fundo A, Le Gall A, Hermann G, Sebastian L, Sunose M, Presnot T, Torode E, Hickson I, Martin NM, Smith GC, Pike KG.: Identification and optimisation of novel and selective small molecular weight kinase inhibitors of mTOR. Bioorg Med Chem Lett, Volume 19 (20), 2009;MDCK;0.000033113112148259076
MM474820;MM474820;Oc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1;IXIVRLBSURAIDT-UHFFFAOYSA-N;408.46;2.78;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1049653/target=_blank>CHEMBL1049653</a>;;-5.66;Menear KA, Gomez S, Malagu K, Bailey C, Blackburn K, Cockcroft XL, Ewen S, Fundo A, Le Gall A, Hermann G, Sebastian L, Sunose M, Presnot T, Torode E, Hickson I, Martin NM, Smith GC, Pike KG.: Identification and optimisation of novel and selective small molecular weight kinase inhibitors of mTOR. Bioorg Med Chem Lett, Volume 19 (20), 2009;MDCK;0.0000021877616239495517
MM474821;MM474821;CC(C)c1cccc(CNCC(O)C2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1;QMDCLYWXGCPUJX-XZWHSSHBSA-N;501.67;4.89;11533436;CHEMBL589368;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.7;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000019952623149688787
MM474822;MM474822;Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)CNCc1cccc(C(C)C)c1)NC2=O;TVDHOONBSNHWKJ-URLMMPGGSA-N;517.67;4.56;46225154;CHEMBL589369;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.89;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000001288249551693135
MM474823;MM474823;COCc1cc2cc(c1)C(=O)NC(C(O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2;QIDWHGYCMKSPBT-AJQTZOPKSA-N;545.72;5.03;46225199;CHEMBL591546;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.8;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000001584893192461114
MM474824;MM474824;Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)CNC(C)c1cccc(C(C)C)c1)NC2=O;WRDFTFAHALVDPT-XSJQRQGXSA-N;531.7;5.12;46225203;CHEMBL591547;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.89;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000001288249551693135
MM474803;MM474803;CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1;;458.37;3.09;46227094;CHEMBL594417;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040726/target=_blank>CHEMBL1040726</a>;;-5.32;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.00000478630092322638
MM474825;MM474825;COCc1cc2cc(c1)C(=O)NC(C(O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2;DDKJURVNAYNPKH-LJTKZVQESA-N;591.77;5.72;46225204;CHEMBL594709;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.42;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000003801893963205613
MM474826;MM474826;COCc1cc2cc(c1)C(=O)NC(C(O)CNC(COC)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2;KEWIBIGKBFEKRG-DWJMSNRFSA-N;603.8;5.39;46225202;CHEMBL594903;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.89;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000001288249551693135
MM474827;MM474827;CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)CNCc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2;HWLAFZXKYIUVHI-SZAHLOSFSA-N;636.86;5.06;46225201;CHEMBL595016;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.02;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000009549925860214369
MM474828;MM474828;CC(C)c1cccc(CNCC(O)C2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1;AKKRZBQIPILXBF-JHOUSYSJSA-N;570.73;5.15;46225200;CHEMBL595065;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.96;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.00000010964781961431852
MM474829;MM474829;COCc1cc2cc(c1)C(=O)NC(C(O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2;GCZHKZTYTMTFGU-JHOUSYSJSA-N;571.76;5.52;44631842;CHEMBL595066;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.51;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000003090295432513592
MM474830;MM474830;CC(C)c1cccc(C2(NCC(O)C3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1;UPWNAHZYMBYMAH-SZAHLOSFSA-N;611.78;5.47;46225247;CHEMBL595100;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.4;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000003981071705534969
MM474831;MM474831;CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2;YTELHZGITUPWIN-OIDHKYIRSA-N;662.9;5.55;46225248;CHEMBL595136;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.55;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000002818382931264455
MM474832;MM474832;COCc1cc2cc(c1)C(=O)NC(C(O)CNC(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2;JQKDSQXCKPYWPA-JHOUSYSJSA-N;573.78;5.77;46225249;CHEMBL595185;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.74;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000018197008586099826
MM474833;MM474833;COCc1cc2cc(c1)C(=O)NC(C(O)CNC1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2;WTYHKZJTJZAMMO-SZAHLOSFSA-N;599.82;6.09;46225250;CHEMBL595246;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.92;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000012022644346174132
MM474834;MM474834;COCc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O;ULGBSRGDBHJMRG-IOWSJCHKSA-N;573.73;4.88;46190732;CHEMBL595267;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.31;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000004897788193684467
MM474835;MM474835;COCc1cc2cc(c1)C(=O)NC(C(O)CNC1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2;PTOMBISXQDZHEZ-OIDHKYIRSA-N;613.84;6.48;46225251;CHEMBL595303;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.85;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.0000014125375446227554
MM474804;MM474804;CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1;;444.34;3.69;44622841;CHEMBL596036;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040726/target=_blank>CHEMBL1040726</a>;;-4.89;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.000012882495516931348
MM474849;MM474849;Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1;VAVBDQVWHLBYKB-QDMKHBRRSA-N;410.42;3.22;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-5.68;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.0000020892961308540407
MM474850;MM474850;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1;KBRWHYVGRXRJIC-MUJYYYPQSA-N;408.42;2.96;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-5.96;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000001096478196143185
MM474851;MM474851;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1;ZHIFBXYCMMXVQR-BCDXTJNWSA-N;504.48;4.62;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.59;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000025703957827688645
MM474852;MM474852;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1;KYCWFOMNQICMSP-XQLXZJNDSA-N;528.58;4.41;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-5.09;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000008128305161640995
Chembl598659;MM469171;CN1CC2CC(N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)CC2C1;BPFSRDSVMKDEAX-UHFFFAOYSA-N;422.45;3.3;46216732;CHEMBL598659;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.67;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000021379620895022323
MM474843;MM474843;COCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;NJNILOUJUMZROM-UHFFFAOYSA-N;382.3;3.54;46232407;CHEMBL598931;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-4.49;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.00003235936569296281
MM474853;MM474853;Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1;CLMVMIDTRWHVDW-REPLKXPHSA-N;426.54;3.52;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-6.7;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00000019952623149688787
MM474854;MM474854;CC(C)Oc1cccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)c1;UTNWHVZSHUCJTA-REPLKXPHSA-N;382.51;2.85;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-5.66;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.0000021877616239495517
MM474844;MM474844;OC(NCC12CCC(C1)NC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;GMHFKOCCMACCAP-HTYZCBBDSA-N;419.37;4;46232484;CHEMBL599346;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-5.7;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.0000019952623149688787
Chembl599480;MM468055;CCN1CC2CC(N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)CC2C1;JQEUMGMNJYJROS-UHFFFAOYSA-N;438.47;3.95;46231075;CHEMBL599480;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.84;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00001445439770745928
Chembl599482;MM469170;CN1CC2CC(N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)CC2C1;BHCXDAMJQOPWKM-UHFFFAOYSA-N;440.56;3.86;46216733;CHEMBL599482;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.98;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000010471285480508985
MM474845;MM474845;OC(CNCCNCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;PDXDKZUJFFIYQL-UHFFFAOYSA-N;457.42;4.69;46232482;CHEMBL599523;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-5.08;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.00000831763771102671
MM474836;MM474836;Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O;DLWWAEZPTACWPK-XZWHSSHBSA-N;543.71;5.05;46191766;CHEMBL600326;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.4;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000003981071705534969
MM474837;MM474837;Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)CNCc1cccc(C(C)C)c1)NC2=O;WPGDASXVPILJSI-URLMMPGGSA-N;516.69;4.59;46225198;CHEMBL601681;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-6.77;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.00000016982436524617461
MM474846;MM474846;CCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;FNAWEZUMHMJQKN-UHFFFAOYSA-N;380.33;4.7;46232872;CHEMBL602912;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-4.6;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.000025118864315095822
MM474847;MM474847;CNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;SXHYASJCSPRVCT-UHFFFAOYSA-N;338.25;3.53;23004022;CHEMBL603488;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-4.62;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.0000239883291901949
MM474855;MM474855;Cn1cnc(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1;PAJUEHORDWKTSQ-ACDBMABISA-N;408.55;3.38;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-6.58;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00000026302679918953816
Chembl603695;MM469169;CN1CC2CC(N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)CC2C1;QOTDZEUUPREESE-UHFFFAOYSA-N;424.44;3.56;46231076;CHEMBL603695;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.89;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000012882495516931348
MM474856;MM474856;COc1ccc(CN(C(=O)c2cn(C)cn2)C2CC3CNCC3C2)cc1OC1CCCC1;CRMAUZQHGCAUDQ-ACDBMABISA-N;438.57;3.39;46231014;CHEMBL603893;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-6.54;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00000028840315031266057
Chembl604805;MM468056;CCN1CC2CC(N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)CC2C1;MCVXWPPVTYUESA-UHFFFAOYSA-N;436.48;3.69;46231077;CHEMBL604805;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.52;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000030199517204020192
MM474857;MM474857;CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1;AZPCJFGZZMKYRM-BSUDQKQGSA-N;468.5;4.03;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.34;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.000045708818961487516
MM474858;MM474858;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1;ARKYOPPYXOUDRK-REPLKXPHSA-N;480.53;3.44;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-4.75;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00001778279410038923
MM474805;MM474805;CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1;;432.33;2.97;44622834;CHEMBL607819;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040726/target=_blank>CHEMBL1040726</a>;;-5.74;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.0000018197008586099826
MM474859;MM474859;Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@H]3CNC[C@H]3C2)c1;VAVBDQVWHLBYKB-FICVDOATSA-N;410.42;3.22;;;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073603/target=_blank>CHEMBL1073603</a>;;-6.7;Lowe JA, Deninno SL, Drozda SE, Schmidt CJ, Ward KM, David Tingley F, Sanner M, Tunucci D, Valentine J.: An octahydro-cyclopenta[c]pyrrole series of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 20 (3), 2010;MDCK;0.00000019952623149688787
MM474838;MM474838;COCc1cc2cc(c1)C(=O)NC(C(O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2;VNZSVUSLCTXQLM-JGIBFQFJSA-N;627.75;6.31;46225205;CHEMBL609295;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1050386/target=_blank>CHEMBL1050386</a>;;-5.25;Lerchner A, Machauer R, Betschart C, Veenstra S, Rueeger H, McCarthy C, Tintelnot-Blomley M, Jaton AL, Rabe S, Desrayaud S, Enz A, Staufenbiel M, Paganetti P, Rondeau JM, Neumann U.: Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg Med Chem Lett, Volume 20 (2), 2010;MDCK;0.000005623413251903491
MM474848;MM474848;CSCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12;CXWFUEQMTADWKS-UHFFFAOYSA-N;412.4;4.65;46232409;CHEMBL609330;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073110/target=_blank>CHEMBL1073110</a>;;-4.42;Milner E, McCalmont W, Bhonsle J, Caridha D, Carroll D, Gardner S, Gerena L, Gettayacamin M, Lanteri C, Luong T, Melendez V, Moon J, Roncal N, Sousa J, Tungtaeng A, Wipf P, Dow G.: Structure-activity relationships amongst 4-position quinoline methanol antimalarials that inhibit the growth of drug sensitive and resistant strains of Plasmodium falciparum. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.000038018939632056124
MM474980;MM474980;COc1ccc2[nH]cc(CCN(C)C)c2c1;;218.3;2.28;1832;CHEMBL7257;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861747/target=_blank>CHEMBL861747</a>;;-4.7;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000019952623149688786
MM474980;MM474980;COc1ccc2[nH]cc(CCN(C)C)c2c1;;218.3;2.28;1832;CHEMBL7257;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863567/target=_blank>CHEMBL863567</a>;;-4.79;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000162181009735893
MM474867;MM474867;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1;;486.6;4.33;46927945;CHEMBL1209106;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.00001
MM474893;MM474893;O=C(NCC(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1;;586.45;4.61;11399131;CHEMBL1222288;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1227418/target=_blank>CHEMBL1227418</a>;;-6.52;Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM.: Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett, Volume 20 (17), 2010;MDCK;0.0000003019951720402019
MM474894;MM474894;CCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2;;614.51;5.09;46935021;CHEMBL1222291;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1227418/target=_blank>CHEMBL1227418</a>;;-5;Zhong M, Shen W, Barr KJ, Arbitrario JP, Arkin MR, Bui M, Chen T, Cunningham BC, Evanchik MJ, Hanan EJ, Hoch U, Huen K, Hyde J, Kumer JL, Lac T, Lawrence CE, Martell JR, Oslob JD, Paulvannan K, Prabhu S, Silverman JA, Wright J, Yu CH, Zhu J, Flanagan WM.: Discovery of tetrahydroisoquinoline (THIQ) derivatives as potent and orally bioavailable LFA-1/ICAM-1 antagonists. Bioorg Med Chem Lett, Volume 20 (17), 2010;MDCK;0.00001
MM474898;MM474898;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1;;474.6;3.91;;CHEMBL1257302;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.58;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000026302679918953814
MM474899;MM474899;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1;;430.54;3.95;;CHEMBL1257303;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.3;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000005011872336272725
MM474902;MM474902;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1;;434.53;2.89;;CHEMBL1258002;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.99;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000010232929922807536
MM474929;MM474929;CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1;;337.35;1.12;;CHEMBL126;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1645985/target=_blank>CHEMBL1645985</a>;;-4.97;Guarino VR, Nti-Addae K, Stella VJ.: MDCK cell permeability characteristics of a sulfenamide prodrug: strategic implications in considering sulfenamide prodrugs for oral delivery of NH-acids. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.00001071519305237607
MM474908;MM474908;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOCC1;UDAQMKVSZXLZGC-LOSJGSFVSA-N;484.55;2.85;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.32;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.00000478630092322638
MM474909;MM474909;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCOCC1;KBLUIKVYUUMQFP-PBTPRMJDSA-N;488.58;3.17;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.92;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.0000012022644346174132
MM474910;MM474910;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C(C)(C)C)c1;GUUXSDASFBPWFQ-FCHUYYIVSA-N;404.5;3.46;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.89;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000001288249551693135
MM474911;MM474911;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1;LDGMEHDJYJLXOB-XZOQPEGZSA-N;432.56;4.2;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-6.15;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.0000007079457843841374
MM474912;MM474912;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1;FJIMJPFTRLZRAJ-XZOQPEGZSA-N;440.49;2.84;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.84;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.00001445439770745928
MM474913;MM474913;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1;IROUFPLAOXNCIN-ZJWHSJSFSA-N;444.52;3.16;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.88;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000013182567385564074
MM474914;MM474914;C=C(c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F;PMWZKFRZXLTHEJ-FCHUYYIVSA-N;468.47;4.23;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.99;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000010232929922807536
MM474915;MM474915;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1;BOKNVVDKNIATDN-XZOQPEGZSA-N;448.53;3.9;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.73;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000018620871366628657
MM474916;MM474916;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1;SXBWNENFIQGMLK-FCHUYYIVSA-N;466.52;4.19;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.91;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.00001230268770812381
MM474917;MM474917;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(CF)CF)c2)CC1;SMTZXKMQADBRPC-XZOQPEGZSA-N;466.52;3.85;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-4.77;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.00001698243652461746
MM474918;MM474918;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1;CQJCMAHTSPVMHW-BJKOFHAPSA-N;444.57;4.34;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-6.52;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.0000003019951720402019
MM474919;MM474919;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C;QGKXETIHOAJKQD-LUQKAGKMSA-N;480.55;4.44;;;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.6;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.0000025118864315095823
MM474939;MM474939;O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1;;455.44;5.39;24771824;CHEMBL1651534;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1656908/target=_blank>CHEMBL1656908</a>;;-4.69;Johnson DS, Stiff C, Lazerwith SE, Kesten SR, Fay LK, Morris M, Beidler D, Liimatta MB, Smith SE, Dudley DT, Sadagopan N, Bhattachar SN, Kesten SJ, Nomanbhoy TK, Cravatt BF, Ahn K.: Discovery of PF-04457845: A Highly Potent, Orally Bioavailable, and Selective Urea FAAH Inhibitor. ACS Med Chem Lett, Volume 2 (2), 2011;MDCK;0.000020417379446695274
MM475045;MM475045;COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1;;333.82;3.46;;CHEMBL260259;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL932532/target=_blank>CHEMBL932532</a>;;-4.46;Fish PV, Deur C, Gan X, Greene K, Hoople D, Mackenny M, Para KS, Reeves K, Ryckmans T, Stiff C, Stobie A, Wakenhut F, Whitlock GA.: Design and synthesis of morpholine derivatives. SAR for dual serotonin & noradrenaline reuptake inhibition. Bioorg Med Chem Lett, Volume 18 (8), 2008;MDCK;0.00003467368504525317
MM475050;MM475050;Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1;;334.42;5.04;44452935;CHEMBL270791;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933947/target=_blank>CHEMBL933947</a>;;-4.44;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.0000363078054770101
MM475051;MM475051;CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1;;320.39;4.69;25022704;CHEMBL273208;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933947/target=_blank>CHEMBL933947</a>;;-4.39;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.0000407380277804113
MM475052;MM475052;Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1;;284.4;4.37;44452994;CHEMBL403363;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL933947/target=_blank>CHEMBL933947</a>;;-4.41;Fish PV, Ryckmans T, Stobie A, Wakenhut F.: [4-(Phenoxy)pyridin-3-yl]methylamines: a new class of selective noradrenaline reuptake inhibitors. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.000038904514499428046
MM474775;MM474775;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C(F)C1;;366.42;-0.15;44565582;CHEMBL472992;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.03;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000009332543007969906
MM474776;MM474776;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC1;;316.41;-0.44;44565584;CHEMBL472993;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.62;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.0000023988329190194897
MM474777;MM474777;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1;;334.4;-0.49;44565585;CHEMBL473188;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.19;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000006456542290346549
MM474770;MM474770;CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1;;420.51;4.42;16202164;CHEMBL473384;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1011626/target=_blank>CHEMBL1011626</a>;;-4.59;Birch AM, Birtles S, Buckett LK, Kemmitt PD, Smith GJ, Smith TJ, Turnbull AV, Wang SJ.: Discovery of a potent, selective, and orally efficacious pyrimidinooxazinyl bicyclooctaneacetic acid diacylglycerol acyltransferase-1 inhibitor. J Med Chem, Volume 52 (6), 2009;MDCK;0.000025703957827688645
MM474778;MM474778;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCCC1;;330.44;-0.05;44565889;CHEMBL473418;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.13;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000007413102413009177
MM474779;MM474779;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)C1;;348.43;-0.1;44565890;CHEMBL473419;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.15;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000007079457843841373
MM474780;MM474780;O=C(C1CC(N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1;;366.42;0.2;44565870;CHEMBL474409;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.98;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000010471285480508985
MM474781;MM474781;O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1;;433.43;1.82;44565871;CHEMBL474410;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.94;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000011481536214968817
MM474782;MM474782;O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1;;366.42;-0.15;;CHEMBL474421;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.17;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000006760829753919819
MM474783;MM474783;O=C(C1CC(N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1;;405.45;1.55;44565844;CHEMBL475246;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.95;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.00001122018454301963
MM474784;MM474784;N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCC(F)(F)C3)C2)CC1;;390.44;0.67;44565872;CHEMBL514011;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.87;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000013489628825916533
MM474785;MM474785;O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1;;348.43;-0.1;;CHEMBL514623;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-5.22;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000006025595860743581
MM474786;MM474786;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1;QWEWGXUTRTXFRF-KBPBESRZSA-N;366.42;0.2;11516136;CHEMBL515387;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.96;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000010964781961431852
MM474787;MM474787;O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1;;402.4;0.44;44565583;CHEMBL515869;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1022013/target=_blank>CHEMBL1022013</a>;;-4.94;Ammirati MJ, Andrews KM, Boyer DD, Brodeur AM, Danley DE, Doran SD, Hulin B, Liu S, McPherson RK, Orena SJ, Parker JC, Polivkova J, Qiu X, Soglia CB, Treadway JL, VanVolkenburg MA, Wilder DC, Piotrowski DW.: (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000011481536214968817
MM474813;MM474813;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1;;474.59;3.97;;CHEMBL570556;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.09;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000008128305161640995
MM474815;MM474815;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1;;472.62;5.12;11754571;CHEMBL571860;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-6.15;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.0000007079457843841374
MM474920;MM474920;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1;QXNFPOMRKODYSK-IZZNHLLZSA-N;482.58;4.01;45486979;CHEMBL572081;MDCK;EMDCK;25;0;fromBtoA,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1274835/target=_blank>CHEMBL1274835</a>;;-5.14;Truong AP, TĂłth G, Probst GD, Sealy JM, Bowers S, Wone DW, Dressen D, Hom RK, Konradi AW, Sham HL, Wu J, Peterson BT, Ruslim L, Bova MP, Kholodenko D, Motter RN, Bard F, Santiago P, Ni H, Chian D, Soriano F, Cole T, Brigham EF, Wong K, Zmolek W, Goldbach E, Samant B, Chen L, Zhang H, Nakamura DF, Quinn KP, Yednock TA, Sauer JM.: Design of an orally efficacious hydroxyethylamine (HEA) BACE-1 inhibitor in a preclinical animal model. Bioorg Med Chem Lett, Volume 20 (21), 2010;MDCK;0.000007244359600749906
MM474860;MM474860;O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)C1CCNC1;;339.22;3.23;46882857;CHEMBL1079263;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112307/target=_blank>CHEMBL1112307</a>;;-4.7;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000019952623149688786
MM474861;MM474861;CC(C)CN(C(=O)c1cccc(Cl)c1Cl)C1CCNC1;;315.24;3.45;11392888;CHEMBL1080787;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112307/target=_blank>CHEMBL1112307</a>;;-4.37;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00004265795188015926
MM474862;MM474862;O=C(c1cccc(Cl)c1Cl)N(C1CCCC1)C1CCNC1;;327.26;3.74;23582127;CHEMBL1080968;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112307/target=_blank>CHEMBL1112307</a>;;-4.19;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00006456542290346549
MM474972;MM474972;COc1cc(CC(C)N)c(OC)cc1I;;321.16;2.2;9840090;CHEMBL134519;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-4.63;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.00002344228815319923
MM474972;MM474972;COc1cc(CC(C)N)c(OC)cc1I;;321.16;2.2;9840090;CHEMBL134519;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-4.72;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000019054607179632484
MM474973;MM474973;CC(N)Cn1ncc2ccc(O)c(F)c21;;209.22;1.23;135399866;CHEMBL197653;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-5.78;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000016595869074375596
MM474973;MM474973;CC(N)Cn1ncc2ccc(O)c(F)c21;;209.22;1.23;135399866;CHEMBL197653;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-5.85;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000014125375446227554
MM474974;MM474974;NCCn1ncc2ccc(O)cc21;;177.21;0.7;135520431;CHEMBL199385;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-6.22;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000006025595860743581
MM474974;MM474974;NCCn1ncc2ccc(O)cc21;;177.21;0.7;135520431;CHEMBL199385;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-6.51;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000003090295432513592
MM474975;MM474975;COc1ccc2cnn(CC(C)N)c2c1;;205.26;1.39;11708275;CHEMBL199775;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-4.71;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000019498445997580456
MM474975;MM474975;COc1ccc2cnn(CC(C)N)c2c1;;205.26;1.39;11708275;CHEMBL199775;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-4.77;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.00001698243652461746
MM474976;MM474976;Cc1c(O)ccc2cnn(CC(C)N)c12;;205.26;1.4;135414348;CHEMBL200104;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-5.51;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000003090295432513592
MM474976;MM474976;Cc1c(O)ccc2cnn(CC(C)N)c12;;205.26;1.4;135414348;CHEMBL200104;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-5.78;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000016595869074375596
MM474977;MM474977;CC(N)Cn1ncc2ccc(O)c(I)c21;;317.13;1.69;135427931;CHEMBL201132;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-5.46;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000003467368504525317
MM474977;MM474977;CC(N)Cn1ncc2ccc(O)c(I)c21;;317.13;1.69;135427931;CHEMBL201132;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-5.6;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000025118864315095823
MM474771;MM474771;CS(=O)(=O)Nc1c(Cl)ccc2c1CCCC2c1ncc[nH]1;;325.82;2.9;25066019;CHEMBL256982;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015852/target=_blank>CHEMBL1015852</a>;;-4.54;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000028840315031266056
MM474978;MM474978;C[C@H](N)Cn1ncc2ccc(O)cc21;;191.23;1.09;;CHEMBL371300;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-6.06;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000008709635899560814
MM474978;MM474978;C[C@H](N)Cn1ncc2ccc(O)cc21;;191.23;1.09;;CHEMBL371300;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-6.24;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.0000005754399373371567
MM474979;MM474979;CC(N)Cn1ncc2ccc(O)c(Cl)c21;;225.68;1.74;135509961;CHEMBL373245;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-5.31;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000004897788193684467
MM474979;MM474979;CC(N)Cn1ncc2ccc(O)c(Cl)c21;;225.68;1.74;135509961;CHEMBL373245;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-5.49;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000003235936569296281
MM474796;MM474796;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)C1;;406.94;2.87;44573162;CHEMBL448971;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.47;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000033884415613920276
MM475095;MM475095;CNC(=O)c1cccc(-c2ccccc2C2Cc3nccn3C2)c1;;317.39;3.25;44574106;CHEMBL466012;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.38;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00004168693834703355
MM475096;MM475096;N#Cc1ccccc1[C@@H]1Cc2nccn2C1;;209.25;2.09;;CHEMBL466046;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.39;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000407380277804113
MM472929;MM472929;N#Cc1ccccc1C1Cc2nccn2C1;KMOFNRDXTFJLAO-UHFFFAOYSA-N;209.25;2.09;44219719;CHEMBL467916;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015852/target=_blank>CHEMBL1015852</a>;;-4.39;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000407380277804113
MM475097;MM475097;c1cncc(-c2ccccc2C2Cc3nccn3C2)c1;;261.33;3.29;44574078;CHEMBL468711;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.33;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00004677351412871981
MM475115;MM475115;CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1;;322.45;3.7;;CHEMBL476116;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993588/target=_blank>CHEMBL993588</a>;;-4.17;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00006760829753919819
MM475116;MM475116;CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;330.45;2.48;44578266;CHEMBL476312;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993588/target=_blank>CHEMBL993588</a>;;-4.29;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00005128613839913648
MM474863;MM474863;CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1;;315.24;3.34;;CHEMBL476954;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1112307/target=_blank>CHEMBL1112307</a>;;-4.19;Wakenhut F, Allan GA, Fish PV, Fray MJ, Harrison AC, McCoy R, Phillips SC, Ryckmans T, Stobie A, Westbrook D, Westbrook SL, Whitlock GA.: N-[(3S)-Pyrrolidin-3-yl]benzamides as novel dual serotonin and noradrenaline reuptake inhibitors: impact of small structural modifications on P-gp recognition and CNS penetration. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00006456542290346549
MM475117;MM475117;O=C(N1CCCC1)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;349.48;3.73;44578265;CHEMBL477148;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993588/target=_blank>CHEMBL993588</a>;;-4.28;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00005248074602497723
MM475118;MM475118;CCOC(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;324.42;3.67;24962988;CHEMBL478834;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993588/target=_blank>CHEMBL993588</a>;;-4.36;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.000043651583224016566
MM474772;MM474772;COCc1c(Cl)ccc2c1CCC2c1ncc[nH]1;;262.74;3.29;44593557;CHEMBL481322;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1015852/target=_blank>CHEMBL1015852</a>;;-4.44;Whitlock GA, Brennan PE, Roberts LR, Stobie A.: Potent and selective alpha1A adrenoceptor partial agonists--novel imidazole frameworks. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000363078054770101
MM474772;MM474772;COCc1c(Cl)ccc2c1CCC2c1ncc[nH]1;;262.74;3.29;44593557;CHEMBL481322;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.44;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000363078054770101
MM474797;MM474797;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)CC1;;420.96;3.26;44225654;CHEMBL492301;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.59;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000025703957827688645
MM474798;MM474798;CN(CC1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CCNCC2;;372.49;2.17;42601404;CHEMBL492556;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.47;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000033884415613920276
MM474799;MM474799;O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1;;392.91;2.48;44573160;CHEMBL493757;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.7;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000019952623149688786
MM474800;MM474800;CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2;;330.45;2.2;44573219;CHEMBL493950;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.48;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000033113112148259076
MM475098;MM475098;Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1;;280.31;2.82;44219718;CHEMBL506744;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.41;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000038904514499428046
MM475099;MM475099;CS(=O)(=O)Nc1cccc(-c2ccccc2C2Cc3nccn3C2)c1;;353.45;3.26;44574104;CHEMBL513871;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL970456/target=_blank>CHEMBL970456</a>;;-4.34;Roberts LR, Fish PV, Ian Storer R, Whitlock GA.: 6,7-Dihydro-5H-pyrrolo[1,2-a] imidazoles as potent and selective alpha1A adrenoceptor partial agonists. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000045708818961487516
MM475119;MM475119;CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)C1CCNC1;;359.5;2.32;44578319;CHEMBL514232;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL993588/target=_blank>CHEMBL993588</a>;;-4.17;Fish PV, Barta NS, Gray DL, Ryckmans T, Stobie A, Wakenhut F, Whitlock GA.: Derivatives of (3S)-N-(biphenyl-2-ylmethyl)pyrrolidin-3-amine as selective noradrenaline reuptake inhibitors: Reducing P-gp mediated efflux by modulation of H-bond acceptor capacity. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.00006760829753919819
MM474801;MM474801;O=S(=O)(c1ccccc1)c1ccc2c(c1)CCNCC2;;287.38;2.21;42601405;CHEMBL521805;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1030735/target=_blank>CHEMBL1030735</a>;;-4.6;Fish PV, Brown AD, Evrard E, Roberts LR.: 7-Sulfonamido-3-benzazepines as potent and selective 5-HT2C receptor agonists: hit-to-lead optimization. Bioorg Med Chem Lett, Volume 19 (7), 2009;MDCK;0.000025118864315095822
MM474839;MM474839;O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1;;326.36;3.31;;CHEMBL552338;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1062508/target=_blank>CHEMBL1062508</a>;;-4.24;Fish PV, Wakenhut F, Ryckmans T, Stobie A.: Design, synthesis and evaluation of N-[(3S)-pyrrolidin-3-yl]benzamides as selective noradrenaline reuptake inhibitors: CNS penetration in a more polar template. Bioorg Med Chem Lett, Volume 19 (16), 2009;MDCK;0.000057543993733715664
MM474803;MM474803;CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1;;458.37;3.09;46227094;CHEMBL594417;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040727/target=_blank>CHEMBL1040727</a>;;-4.37;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.00004265795188015926
MM474804;MM474804;CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1;;444.34;3.69;44622841;CHEMBL596036;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040727/target=_blank>CHEMBL1040727</a>;;-4.4;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.000039810717055349695
MM474805;MM474805;CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1;;432.33;2.97;44622834;CHEMBL607819;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040727/target=_blank>CHEMBL1040727</a>;;-4.2;Mosley CA, Myers SJ, Murray EE, Santangelo R, Tahirovic YA, Kurtkaya N, Mullasseril P, Yuan H, Lyuboslavsky P, Le P, Wilson LJ, Yepes M, Dingledine R, Traynelis SF, Liotta DC.: Synthesis, structural activity-relationships, and biological evaluation of novel amide-based allosteric binding site antagonists in NR1A/NR2B N-methyl-D-aspartate receptors. Bioorg Med Chem, Volume 17 (17), 2009;MDCK;0.00006309573444801929
MM474980;MM474980;COc1ccc2[nH]cc(CCN(C)C)c2c1;;218.3;2.28;1832;CHEMBL7257;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861743/target=_blank>CHEMBL861743</a>;;-4.84;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.00001445439770745928
MM474980;MM474980;COc1ccc2[nH]cc(CCN(C)C)c2c1;;218.3;2.28;1832;CHEMBL7257;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL861799/target=_blank>CHEMBL861799</a>;;-4.85;May JA, Dantanarayana AP, Zinke PW, McLaughlin MA, Sharif NA.: 1-((S)-2-aminopropyl)-1H-indazol-6-ol: a potent peripherally acting 5-HT2 receptor agonist with ocular hypotensive activity. J Med Chem, Volume 49 (1), 2006;MDCK;0.000014125375446227555
Caffeine;MM00040;Cn1c(=O)c2c(ncn2C)n(C)c1=O;RYYVLZVUVIJVGH-UHFFFAOYSA-N;194.19;-1.03;2519;CHEMBL113;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066303/target=_blank>CHEMBL1066303</a>;;-4.77;Peng J, Kudrimoti S, Prasanna S, Odde S, Doerksen RJ, Pennaka HK, Choo YM, Rao KV, Tekwani BL, Madgula V, Khan SI, Wang B, Mayer AM, Jacob MR, Tu LC, Gertsch J, Hamann MT.: Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections. J Med Chem, Volume 53 (1), 2010;MDCK;0.00001698243652461746
MM474940;MM474940;COc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cn3)n2)cc1OC;;381.38;4.98;51002742;CHEMBL1672197;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-5.03;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000009332543007969906
MM474941;MM474941;COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1;;343.41;3.97;51002743;CHEMBL1672198;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-4.7;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000019952623149688786
MM474942;MM474942;COc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1OC;;363.44;5.12;51002784;CHEMBL1672199;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-4.88;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000013182567385564074
MM474943;MM474943;COc1ccc(-c2csc(Nc3ccc4ccccc4n3)n2)cc1OC;;363.44;5.12;51002785;CHEMBL1672200;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-5.04;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000009120108393559096
MM474944;MM474944;Cc1ccc(Nc2nc(-c3ccncc3)cs2)nc1;;268.35;3.65;1092470;CHEMBL1672204;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-4.49;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00003235936569296281
MM474945;MM474945;Cc1ccc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)nc1;;334.4;4.91;51002828;CHEMBL1672206;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-5.17;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000006760829753919819
MM474946;MM474946;Cc1ccc(Nc2nc(-c3c(-c4ccccc4)noc3C)cs2)nc1;;348.43;5.22;51002829;CHEMBL1672207;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678435/target=_blank>CHEMBL1678435</a>;;-4.95;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00001122018454301963
MM474840;MM474840;OC12C=C(c3nccc4c3[nH]c3ccccc34)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21;FUCSLKWLLSEMDQ-MKYGIPPKSA-N;548.78;6.86;6509753;CHEMBL403233;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1066303/target=_blank>CHEMBL1066303</a>;;-6.06;Peng J, Kudrimoti S, Prasanna S, Odde S, Doerksen RJ, Pennaka HK, Choo YM, Rao KV, Tekwani BL, Madgula V, Khan SI, Wang B, Mayer AM, Jacob MR, Tu LC, Gertsch J, Hamann MT.: Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections. J Med Chem, Volume 53 (1), 2010;MDCK;0.0000008709635899560814
MM474806;MM474806;O=c1cc2c(nn1Cc1ccccc1)CCNCC2;ZRDIIBAKWCLJAI-UHFFFAOYSA-N;255.32;0.98;44622848;CHEMBL524778;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.6;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000025118864315095822
MM474807;MM474807;c1ccc(Cn2ncc3c2CCNCC3)cc1;ZGIWZGNMDGBKKJ-UHFFFAOYSA-N;227.31;1.62;45484741;CHEMBL565536;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.51;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00003090295432513592
MM474808;MM474808;N#Cc1ccc(Cn2nc3c(cc2=O)CCNCC3)cc1;AIPWHVDDZUPBMQ-UHFFFAOYSA-N;280.33;0.85;45484681;CHEMBL567587;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.96;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000010964781961431852
MM474809;MM474809;c1ccc(Cn2cc3c(n2)CCNCC3)cc1;TVPVLONBSRPTBW-UHFFFAOYSA-N;227.31;1.62;45484727;CHEMBL568005;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.57;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00002691534803926914
MM474810;MM474810;Cn1c2c(c(=O)n1Cc1ccccc1)CCNCC2;UMCHVGPMZOXWPI-UHFFFAOYSA-N;257.34;0.92;45484726;CHEMBL576912;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.89;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.000012882495516931348
MM474811;MM474811;O=c1cc2c(nn1Cc1cccc(Cl)c1)CCNCC2;YUWCEECEVXHQPF-UHFFFAOYSA-N;289.77;1.63;45484662;CHEMBL577691;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-4.49;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.00003235936569296281
MM474812;MM474812;O=c1c2c([nH]n1Cc1ccccc1)CCNCC2;HPTRPGKTBJNXBW-UHFFFAOYSA-N;243.31;0.91;45484708;CHEMBL577693;MDCK;EMDCK;25;0;fromAtoB,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1041008/target=_blank>CHEMBL1041008</a>;;-5.7;Brennan PE, Whitlock GA, Ho DK, Conlon K, McMurray G.: Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence. Bioorg Med Chem Lett, Volume 19 (17), 2009;MDCK;0.0000019952623149688787
MM474940;MM474940;COc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cn3)n2)cc1OC;;381.38;4.98;51002742;CHEMBL1672197;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-5.06;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000008709635899560814
MM474941;MM474941;COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nc1;;343.41;3.97;51002743;CHEMBL1672198;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-4.61;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000024547089156850286
MM474942;MM474942;COc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1OC;;363.44;5.12;51002784;CHEMBL1672199;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-4.98;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.000010471285480508985
MM474943;MM474943;COc1ccc(-c2csc(Nc3ccc4ccccc4n3)n2)cc1OC;;363.44;5.12;51002785;CHEMBL1672200;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-5.05;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00000891250938133746
MM474944;MM474944;Cc1ccc(Nc2nc(-c3ccncc3)cs2)nc1;;268.35;3.65;1092470;CHEMBL1672204;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-4.37;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00004265795188015926
MM474945;MM474945;Cc1ccc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)nc1;;334.4;4.91;51002828;CHEMBL1672206;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-5.08;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00000831763771102671
MM474946;MM474946;Cc1ccc(Nc2nc(-c3c(-c4ccccc4)noc3C)cs2)nc1;;348.43;5.22;51002829;CHEMBL1672207;MDCK;EMDCK;25;0;fromBtoA,MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678436/target=_blank>CHEMBL1678436</a>;;-5.07;Gallardo-Godoy A, Gever J, Fife KL, Silber BM, Prusiner SB, Renslo AR.: 2-Aminothiazoles as therapeutic leads for prion diseases. J Med Chem, Volume 54 (4), 2011;MDCK;0.00000851138038202376
MM474890;MM474890;NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1;YPYYPOYQUMYMKR-UHFFFAOYSA-N;479.34;4.36;46911175;CHEMBL1214402;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1217661/target=_blank>CHEMBL1217661</a>;;-4.47;Hodgetts KJ, Blum CA, Caldwell T, Bakthavatchalam R, Zheng X, Capitosti S, Krause JE, Cortright D, Crandall M, Murphy BA, Boyce S, Brian Jones A, Chenard BL.: Pyrido[2,3-b]pyrazines, discovery of TRPV1 antagonists with reduced potential for the formation of reactive metabolites. Bioorg Med Chem Lett, Volume 20 (15), 2010;MDCK;0.000033884415613920276
MM474898;MM474898;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1;;474.6;3.91;;CHEMBL1257302;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-4.58;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000026302679918953814
MM474899;MM474899;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1;;430.54;3.95;;CHEMBL1257303;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-5.3;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000005011872336272725
MM474900;MM474900;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1;WETWCOGJYRYKDB-XZOQPEGZSA-N;445.55;3.64;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-4.87;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000013489628825916533
MM474901;MM474901;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(CC(C)(C)C)cs2)CC1;IVEXILNYIOKCOY-VQTJNVASSA-N;451.58;3.7;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-4.95;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.00001122018454301963
MM474902;MM474902;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1;;434.53;2.89;;CHEMBL1258002;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-4.97;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.00001071519305237607
MM474903;MM474903;CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1;DDSJVMZLEUXJNA-XZOQPEGZSA-N;477.6;4.4;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-4.74;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.000018197008586099827
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840609/target=_blank>CHEMBL840609</a>;;-4.42;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;MDCK;0.000038018939632056124
MM474931;MM474931;CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C;;692.88;4.03;53322198;CHEMBL1644464;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1647507/target=_blank>CHEMBL1647507</a>;;-7;Sund C, Belda O, Wiktelius D, Sahlberg C, Vrang L, Sedig S, Hamelink E, Henderson I, Agback T, Jansson K, Borkakoti N, Derbyshire D, Eneroth A, Samuelsson B.: Design and synthesis of potent macrocyclic renin inhibitors. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.0000001
MM474931;MM474931;CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C;;692.88;4.03;53322198;CHEMBL1644464;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1647508/target=_blank>CHEMBL1647508</a>;;-7;Sund C, Belda O, Wiktelius D, Sahlberg C, Vrang L, Sedig S, Hamelink E, Henderson I, Agback T, Jansson K, Borkakoti N, Derbyshire D, Eneroth A, Samuelsson B.: Design and synthesis of potent macrocyclic renin inhibitors. Bioorg Med Chem Lett, Volume 21 (1), 2011;MDCK;0.0000001
MM474947;MM474947;CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1;SZUHDKKQQZPOGX-UHFFFAOYSA-N;533.41;8.26;24771983;CHEMBL1672448;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1678725/target=_blank>CHEMBL1678725</a>;;-4.74;Bass JY, Caravella JA, Chen L, Creech KL, Deaton DN, Madauss KP, Marr HB, McFadyen RB, Miller AB, Mills WY, Navas F, Parks DJ, Smalley TL, Spearing PK, Todd D, Williams SP, Wisely GB.: Conformationally constrained farnesoid X receptor (FXR) agonists: heteroaryl replacements of the naphthalene. Bioorg Med Chem Lett, Volume 21 (4), 2011;MDCK;0.000018197008586099827
MM474963;MM474963;CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21;;314.33;1.98;11438405;CHEMBL200906;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860262/target=_blank>CHEMBL860262</a>;;-5.52;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;MDCK;0.0000030199517204020193
MM474981;MM474981;CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C;LMZYZVWKTJFLSL-KHOMTPLRSA-N;540.64;2.76;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863720/target=_blank>CHEMBL863720</a>;;-4.26;Yamashita DS, Marquis RW, Xie R, Nidamarthy SD, Oh HJ, Jeong JU, Erhard KF, Ward KW, Roethke TJ, Smith BR, Cheng HY, Geng X, Lin F, Offen PH, Wang B, Nevins N, Head MS, Haltiwanger RC, Narducci Sarjeant AA, Liable-Sands LM, Zhao B, Smith WW, Janson CA, Gao E, Tomaszek T, McQueney M, James IE, Gress CJ, Zembryki DL, Lark MW, Veber DF.: Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J Med Chem, Volume 49 (5), 2006;MDCK;0.00005495408738576248
MM474964;MM474964;CCCCC(NC(=O)OC1C(=O)N(C(=O)c2cccnc2)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1;ONBHKIJPHBOPAS-RZFNWQHOSA-N;522.6;3.19;44409450;CHEMBL202723;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.68;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.00002089296130854041
MM474991;MM474991;CCCCC(NC(=O)OC(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;QQZSKYDYMQGTTF-UKILVPOCSA-N;623.7;5.21;23648431;CHEMBL203463;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-4.8;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.00001584893192461114
MM474985;MM474985;CCCCC(C=NNS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C;BJFRDRHGFCXAIX-IWQAVIMZSA-N;336.46;1.45;44408114;CHEMBL203501;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868303/target=_blank>CHEMBL868303</a>;;-4.11;Adkison KK, Barrett DG, Deaton DN, Gampe RT, Hassell AM, Long ST, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg Med Chem Lett, Volume 16 (4), 2006;MDCK;0.00007762471166286911
MM474982;MM474982;CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCC(C)N(S(=O)(=O)c2ccccn2)CC1=O;BWYBBMQLUKXECQ-GIVPXCGWSA-N;540.64;2.9;6918602;CHEMBL203665;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863720/target=_blank>CHEMBL863720</a>;;-4.33;Yamashita DS, Marquis RW, Xie R, Nidamarthy SD, Oh HJ, Jeong JU, Erhard KF, Ward KW, Roethke TJ, Smith BR, Cheng HY, Geng X, Lin F, Offen PH, Wang B, Nevins N, Head MS, Haltiwanger RC, Narducci Sarjeant AA, Liable-Sands LM, Zhao B, Smith WW, Janson CA, Gao E, Tomaszek T, McQueney M, James IE, Gress CJ, Zembryki DL, Lark MW, Veber DF.: Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J Med Chem, Volume 49 (5), 2006;MDCK;0.00004677351412871981
MM474986;MM474986;CCCCC(C=NNC(=O)N1CCCC1)NC(=O)OC(C)(C)C;SPKPMLLMVWOADV-VLURKWGBSA-N;326.44;2.86;44408092;CHEMBL204103;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868303/target=_blank>CHEMBL868303</a>;;-4.7;Adkison KK, Barrett DG, Deaton DN, Gampe RT, Hassell AM, Long ST, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg Med Chem Lett, Volume 16 (4), 2006;MDCK;0.000019952623149688786
MM474965;MM474965;CCCCC(NC(=O)OC1C(=O)N(C(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1;MGLRRRHJJHGHTM-UVWWXKGLSA-N;535.64;3.72;44409432;CHEMBL204284;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.39;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.0000407380277804113
MM474987;MM474987;CCCCC(C=NNC(=O)N1CCOCC1)NC(=O)OC(C)Cc1ccccc1;VUVLQWZOUOAKHY-UQQRSYNHSA-N;404.51;2.93;11545899;CHEMBL204605;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868303/target=_blank>CHEMBL868303</a>;;-4.85;Adkison KK, Barrett DG, Deaton DN, Gampe RT, Hassell AM, Long ST, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg Med Chem Lett, Volume 16 (4), 2006;MDCK;0.000014125375446227555
MM474983;MM474983;CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CC(C)CN(S(=O)(=O)c2ccccn2)CC1=O;MCKCVIDASJTQSU-JBACZVJFSA-N;540.64;2.76;11692372;CHEMBL205172;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863720/target=_blank>CHEMBL863720</a>;;-4.31;Yamashita DS, Marquis RW, Xie R, Nidamarthy SD, Oh HJ, Jeong JU, Erhard KF, Ward KW, Roethke TJ, Smith BR, Cheng HY, Geng X, Lin F, Offen PH, Wang B, Nevins N, Head MS, Haltiwanger RC, Narducci Sarjeant AA, Liable-Sands LM, Zhao B, Smith WW, Janson CA, Gao E, Tomaszek T, McQueney M, James IE, Gress CJ, Zembryki DL, Lark MW, Veber DF.: Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J Med Chem, Volume 49 (5), 2006;MDCK;0.00004897788193684466
MM474988;MM474988;CCCCC(C=NNC(=O)N1CCOCC1)NC(=O)OC(C)(C)C;LOTRMFMPZMRMGH-VLURKWGBSA-N;342.44;2.1;44408016;CHEMBL205173;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868303/target=_blank>CHEMBL868303</a>;;-5.21;Adkison KK, Barrett DG, Deaton DN, Gampe RT, Hassell AM, Long ST, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg Med Chem Lett, Volume 16 (4), 2006;MDCK;0.000006165950018614822
MM474966;MM474966;CCCCC(NC(=O)OC1C(=O)N(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1(C)C)C(=O)C(=O)Nc1ccn[nH]1;PTNBWGAJLBFPEI-QFBILLFUSA-N;566.54;3.69;44409438;CHEMBL205659;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-5.74;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.0000018197008586099826
MM474967;MM474967;CCCCC(NC(=O)OC1C(=O)N(C(=O)c2nc3ccccc3s2)CC1(C)C)C(=O)C(=O)Nc1ccn[nH]1;YYMVVRDPBXFOTR-HNAYVOBHSA-N;540.6;2.89;44409439;CHEMBL206515;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.6;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.000025118864315095822
MM474990;MM474990;O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1;DGENZVKCTGIDRZ-UHFFFAOYSA-N;347.41;5.11;11595431;CHEMBL207881;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL890950/target=_blank>CHEMBL890950</a>;;-4.22;McKeown SC, Corbett DF, Goetz AS, Littleton TR, Bigham E, Briscoe CP, Peat AJ, Watson SP, Hickey DM.: Solid phase synthesis and SAR of small molecule agonists for the GPR40 receptor. Bioorg Med Chem Lett, Volume 17 (6), 2007;MDCK;0.000060255958607435806
MM475023;MM475023;O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O;MTPVBMVUENFFLL-HXUWFJFHSA-N;388.4;3.76;5279172;CHEMBL223402;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL918041/target=_blank>CHEMBL918041</a>;;-4.89;Henderson EA, Alber DG, Baxter RC, Bithell SK, Budworth J, Carter MC, Chubb A, Cockerill GS, Dowdell VC, Fraser IJ, Harris RA, Keegan SJ, Kelsey RD, Lumley JA, Stables JN, Weerasekera N, Wilson LJ, Powell KL.: 1,4-benzodiazepines as inhibitors of respiratory syncytial virus. The identification of a clinical candidate. J Med Chem, Volume 50 (7), 2007;MDCK;0.000012882495516931348
MM475009;MM475009;COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC;UIGJZBBMXXMIRM-SFTDATJTSA-N;551.57;4.61;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-6.36;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.00000043651583224016567
MM475010;MM475010;Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br;QQBPXAXSFYBAFJ-SFTDATJTSA-N;584.44;5.66;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.52;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000030199517204020193
MM475011;MM475011;O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Br;DJDNQYHILBKCSK-OALUTQOASA-N;604.86;6.01;23647832;CHEMBL228730;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.35;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.000004466835921509635
MM475012;MM475012;O=C(Nc1ccccc1Br)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Br;QEPXZBPJIPFLAZ-OALUTQOASA-N;649.31;6.11;23647835;CHEMBL228731;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.47;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000033884415613920275
MM474992;MM474992;CCCCC(NC(=O)OC(Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;ZPQUDRGVSRMTTR-QFBILLFUSA-N;547.6;3.54;23648433;CHEMBL232518;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-4.47;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000033884415613920276
MM474993;MM474993;CCCCC(NC(=O)OC(Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;CTAIZAPBSQNUAF-WMZHIEFXSA-N;598.55;4.99;23648438;CHEMBL232713;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-4.82;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000015135612484362071
MM474994;MM474994;CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;XHGOLGYGBDIOFD-WIOPSUGQSA-N;623.7;5.21;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-4.72;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000019054607179632484
MM474995;MM474995;CCCCC(NC(=O)OC(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1;NFPHFQIUODNJRD-LEWJYISDSA-N;562.59;5.2;10231379;CHEMBL234367;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-5.04;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000009120108393559096
MM475024;MM475024;CCC(C)C(S)C(=O)NC(Cc1ccccc1Oc1ccccc1)C(=O)O;NJJGKDPBXMIWPF-LJHODMEESA-N;387.5;3.94;44446967;CHEMBL251804;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475025;MM475025;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O;RBSIIEZEHKNSIW-CWVNLOTRSA-N;437.51;4;44446979;CHEMBL251808;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475026;MM475026;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O;SPKWKCKXVBTLTB-UAOJZALGSA-N;469.53;4.74;44446980;CHEMBL251809;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475027;MM475027;CCC(C)C(S)C(=O)NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O;BVTSBOHKQXLEPE-CCKFTAQKSA-N;387.5;3.94;44446968;CHEMBL252003;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475028;MM475028;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O;XQUOBCBFYSAISV-CWVNLOTRSA-N;537.52;5.76;44446984;CHEMBL252009;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475029;MM475029;CCC(C)C(S)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O;BKIADFDXLKFQRT-CCKFTAQKSA-N;371.5;3.81;44446952;CHEMBL252391;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475030;MM475030;CCC(C)C(S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O;KSLQUEKUGQKSAJ-ICCXJUOJSA-N;311.4;1.85;44446957;CHEMBL253224;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475031;MM475031;CCC(C)C(S)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O;DOLNCCYFNWYJPI-DQYPLSBCSA-N;345.46;3.3;44446960;CHEMBL253428;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475032;MM475032;CCC(C)C(S)C(=O)NC(Cc1ccc(Oc2ccccc2)cc1)C(=O)O;HRBJATPCNVWLGP-CCKFTAQKSA-N;387.5;3.94;44446969;CHEMBL254282;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475033;MM475033;CCC(C)C(S)C(=O)NC(Cc1ccccc1OCc1ccccc1)C(=O)O;KWBQBHZSTYVPSB-BPAFIMBUSA-N;401.53;3.72;44446970;CHEMBL254493;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475034;MM475034;CCC(C)C(S)C(=O)NC(Cc1cccc(OCc2ccccc2)c1)C(=O)O;HSJQIQUIXIQNLN-XPGWFJOJSA-N;401.53;3.72;44446972;CHEMBL254495;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475035;MM475035;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O;RUTFYHHMLQZRQB-XPGWFJOJSA-N;401.53;3.72;44446974;CHEMBL254703;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475036;MM475036;CCC(C)C(S)C(=O)NC(C)C(=O)O;OUSUIQLLVUDFMT-VQVTYTSYSA-N;219.31;0.92;44446954;CHEMBL254900;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475037;MM475037;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O;KZAYYAIBZWKHEY-UAOJZALGSA-N;419.52;3.86;44446975;CHEMBL254911;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475054;MM475054;COc1ccc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2F)cc1C;VMXKKYTUPXTLIY-UHFFFAOYSA-N;383.38;2.58;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475055;MM475055;NC(=O)Nc1cn(-c2ccc(-c3ccc(O)c(F)c3)c(O)c2)nc1C(N)=O;OJDXZMSTKRWOLB-UHFFFAOYSA-N;371.33;1.68;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475056;MM475056;Cc1cc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2)cc(C)c1O;BPBKICHTDUGKBZ-UHFFFAOYSA-N;365.39;2.45;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475057;MM475057;CCOc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1ccc(O)c(F)c1;XMRUQTFGZYEAPD-UHFFFAOYSA-N;399.38;2.37;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475058;MM475058;NC(=O)Nc1cn(-c2ccc(-c3ccc(O)c(O)c3)cc2)nc1C(N)=O;WBAXMDZQOGAPPQ-UHFFFAOYSA-N;353.34;1.54;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475059;MM475059;COc1ccc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2C)cc1C;PPZKBXPUTQVUBO-UHFFFAOYSA-N;379.42;2.75;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475060;MM475060;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1ccc(O)c(F)c1;UHYFVRLAOSAAHV-UHFFFAOYSA-N;369.36;2.28;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475061;MM475061;Cc1cc(O)ccc1-c1ccc(-n2cc(NC(N)=O)c(C(N)=O)n2)cc1;UVYTZSAHTTUFBW-UHFFFAOYSA-N;351.37;2.14;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475062;MM475062;COc1cc(F)c(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2C)c(F)c1;KVLVWTNOGZYWTP-UHFFFAOYSA-N;401.37;2.72;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475063;MM475063;NC(=O)Nc1cn(-c2ccc(-c3ccc(O)cc3)c(Cl)c2)nc1C(N)=O;PWIMNIIIHHNFLT-UHFFFAOYSA-N;371.78;2.49;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475064;MM475064;COc1cc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2C)ccc1O;SSKUYPHIUNEULS-UHFFFAOYSA-N;381.39;2.15;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475065;MM475065;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1cc(C)c(O)c(Br)c1;AYJZGZZDRNHTDA-UHFFFAOYSA-N;444.29;3.21;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475066;MM475066;Cc1cc(O)ccc1-c1ccc(-n2cc(NC(N)=O)c(C(N)=O)n2)cc1C;TZZSQLUXEXIBKL-UHFFFAOYSA-N;365.39;2.45;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840609/target=_blank>CHEMBL840609</a>;;-4.46;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;MDCK;0.00003467368504525317
MM475013;MM475013;COc1cc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Br;XFVTZTQCGZVSDX-PMACEKPBSA-N;600.44;5.36;9960341;CHEMBL274350;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.58;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000026302679918953817
MM475067;MM475067;Cc1cc(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2F)ccc1O;MRNIIMUYTPPZDO-UHFFFAOYSA-N;369.36;2.28;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM474984;MM474984;CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O;VBPPNJCVXGAZDD-PMACEKPBSA-N;526.62;2.51;5287468;CHEMBL286364;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL863720/target=_blank>CHEMBL863720</a>;;-4.24;Yamashita DS, Marquis RW, Xie R, Nidamarthy SD, Oh HJ, Jeong JU, Erhard KF, Ward KW, Roethke TJ, Smith BR, Cheng HY, Geng X, Lin F, Offen PH, Wang B, Nevins N, Head MS, Haltiwanger RC, Narducci Sarjeant AA, Liable-Sands LM, Zhao B, Smith WW, Janson CA, Gao E, Tomaszek T, McQueney M, James IE, Gress CJ, Zembryki DL, Lark MW, Veber DF.: Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors. J Med Chem, Volume 49 (5), 2006;MDCK;0.000057543993733715664
MM474950;MM474950;Fc1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cc1;WXZHKVLOSBCWDY-LSHDLFTRSA-N;332.34;3.4;44307910;CHEMBL303926;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-6.3;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.0000005011872336272725
MM474951;MM474951;CN(C)CCNC(=O)c1ccc(C=NNc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1;QNUBZASKWDMCAQ-PNQUVVCRSA-N;468.53;2.43;44307734;CHEMBL304533;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.82;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.0000015135612484362072
MM474952;MM474952;COc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1;PVIMTNAWPMEBAK-LSHDLFTRSA-N;345.37;2.67;9604911;CHEMBL306865;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-4.9;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000012589254117941661
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840609/target=_blank>CHEMBL840609</a>;;-6.57;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;MDCK;0.0000002691534803926914
MM474968;MM474968;CCCCC(NC(=O)OC1C(=O)N(C(=O)Nc2c(C)noc2C)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1;JBAPSUGYURPCRH-NIJIEXERSA-N;555.63;3.79;44409451;CHEMBL381394;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-5.92;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.0000012022644346174132
MM474989;MM474989;CCCCC(C=NNC(=O)N1CCc2ccccc21)NC(=O)OC(C)(C)C;XFJFXJUUFGRLHF-YIRPMMGJSA-N;374.49;3.83;44408017;CHEMBL381715;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL868303/target=_blank>CHEMBL868303</a>;;-4.82;Adkison KK, Barrett DG, Deaton DN, Gampe RT, Hassell AM, Long ST, McFadyen RB, Miller AB, Miller LR, Payne JA, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors? Bioorg Med Chem Lett, Volume 16 (4), 2006;MDCK;0.000015135612484362071
MM474969;MM474969;CCCCC(NC(=O)OC1C(=O)N(C(=O)NCc2ccccc2)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1;DEAALBPCNSJIPH-JHMXWDHMSA-N;550.66;3.86;44409371;CHEMBL382990;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.68;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.00002089296130854041
MM474970;MM474970;CCCCC(NC(=O)OC1C(=O)N(C(=O)c2nnc(C(F)(F)F)s2)CC1(C)C)C(=O)C(=O)Nc1ccn[nH]1;LECXOAIUCLJFBA-GXFFZTMASA-N;559.53;2.15;44409440;CHEMBL383211;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.92;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.000012022644346174132
MM474971;MM474971;CCCCC(NC(=O)OC1C(=O)N(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)NC(C)c1ccccc1;NGSRRUWCODUIPK-PLMTUMEDSA-N;512.56;2.78;44409449;CHEMBL383687;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860621/target=_blank>CHEMBL860621</a>;;-4.32;Barrett DG, Catalano JG, Deaton DN, Hassell AM, Long ST, Miller AB, Miller LR, Ray JA, Samano V, Shewchuk LM, Wells-Knecht KJ, Willard DH, Wright LL.: Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 16 (6), 2006;MDCK;0.000047863009232263804
MM475014;MM475014;O=C(Nc1ccccc1Cl)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;REDKKVINILPCFB-OALUTQOASA-N;560.41;5.9;23647831;CHEMBL387659;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.26;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000054954087385762485
MM475015;MM475015;O=C(Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br;IFGXOTDKEWTBFF-OALUTQOASA-N;604.86;6.01;23647834;CHEMBL387660;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.28;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.000005248074602497723
MM475016;MM475016;Cc1cc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl;GMINLGKKNUFSSX-SFTDATJTSA-N;539.99;5.55;23647830;CHEMBL389640;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.52;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000030199517204020193
MM475017;MM475017;COc1cc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C;HIRZLJKWWPKJHG-VXKWHMMOSA-N;535.57;4.91;9871831;CHEMBL389844;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-6.15;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000007079457843841374
MM475018;MM475018;Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1;ITXAAOWFOURIHK-DEOSSOPVSA-N;522.6;3.12;11226207;CHEMBL389946;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-7.7;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.000000019952623149688786
MM475019;MM475019;COc1cc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl;AZWIIFCIAADKFM-PMACEKPBSA-N;555.99;5.25;9893920;CHEMBL390057;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.77;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.000001698243652461746
MM474788;MM474788;OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1;GPSVSZZDAKVKII-UHFFFAOYSA-N;509.05;4.88;44438464;CHEMBL392770;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-5.77;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000001698243652461746
MM474996;MM474996;CCCCC(NC(=O)OC(Cn1ccc(-c2ccncc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;NHFKTEZZOWFJBK-LADGPHEKSA-N;556.69;3.59;16655063;CHEMBL393354;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-5.17;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000006760829753919819
MM475038;MM475038;CCC(C)C(S)C(=O)NC(Cc1ccccc1-c1ccccc1)C(=O)O;JIKXDFOHRKWQIU-CCKFTAQKSA-N;371.5;3.81;44446963;CHEMBL398545;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475039;MM475039;CCC(C)C(S)C(=O)NC(Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O;UHSLUGVLSJUOHH-CWVNLOTRSA-N;437.51;4;44446976;CHEMBL398771;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475040;MM475040;CCC(C)C(S)C(=O)NC(Cc1ccccc1)C(=O)O;DPPTZNUVUSKYMF-WXHSDQCUSA-N;295.4;2.14;44446956;CHEMBL400526;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475041;MM475041;CCC(C)C(S)C(=O)NC(Cc1cccc2ccccc12)C(=O)O;ASOTUXAPLNMLBP-DQYPLSBCSA-N;345.46;3.3;44446959;CHEMBL400527;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475042;MM475042;CCC(C)C(S)C(=O)NCC(=O)O;OKMLPKRGXRLVMI-VDTYLAMSSA-N;205.28;0.53;44446953;CHEMBL401086;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475043;MM475043;CCC(C)C(S)C(=O)NC(Cc1cccc(-c2ccccc2)c1)C(=O)O;RZCHYBYQQJXXGU-CCKFTAQKSA-N;371.5;3.81;44446965;CHEMBL401397;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL928322/target=_blank>CHEMBL928322</a>;;-6.3;Deaton DN, Graham KP, Gross JW, Miller AB.: Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett, Volume 18 (5), 2008;MDCK;0.0000005011872336272725
MM475068;MM475068;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1cc(C)c(O)c(C)c1;BTWVXGQJZPRRBH-UHFFFAOYSA-N;379.42;2.76;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475069;MM475069;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1ccc(O)c(C)c1C;IJMHFPIVVQMWGO-UHFFFAOYSA-N;379.42;2.76;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475070;MM475070;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1c(F)cc(O)cc1F;GMTYZITWVVOKMY-UHFFFAOYSA-N;387.35;2.42;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475020;MM475020;Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl;;539.99;5.55;15984101;CHEMBL425647;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.57;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000026915348039269138
MM475021;MM475021;Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1C;FHRCPGGLVYYPQM-GOTSBHOMSA-N;519.57;5.21;23647825;CHEMBL426908;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-6.6;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.00000025118864315095823
MM475022;MM475022;Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Br;NVSWYFNJDUCDCI-SFTDATJTSA-N;584.44;5.66;23647829;CHEMBL426910;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL903787/target=_blank>CHEMBL903787</a>;;-5.72;Chiba J, Iimura S, Yoneda Y, Watanabe T, Muro F, Tsubokawa M, Iigou Y, Satoh A, Takayama G, Yokoyama M, Takashi T, Nakayama A, Machinaga N.: Synthesis and biological evaluation of benzoic acid derivatives as potent, orally active VLA-4 antagonists. Bioorg Med Chem, Volume 15 (4), 2007;MDCK;0.0000019054607179632483
MM475071;MM475071;NC(=O)Nc1cn(-c2ccc(-c3ccc(O)c(F)c3)cc2)nc1C(N)=O;QTRAAJZUCZOQBU-UHFFFAOYSA-N;355.33;1.97;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475072;MM475072;Cc1cc(O)ccc1-c1ccc(-n2cc(NC(N)=O)c(C(N)=O)n2)cc1C(F)(F)F;LLQGNSYWIFSDCQ-UHFFFAOYSA-N;419.36;3.16;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475073;MM475073;Cc1cc(-n2cc(NC(N)=O)c(C(N)=O)n2)ccc1-c1ccc(O)cc1;VZKLDCIMFQMYKQ-UHFFFAOYSA-N;351.37;2.14;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL952863/target=_blank>CHEMBL952863</a>;;-5.52;Lai Y, Xing L, Poda GI, Hu Y.: Structure-activity relationships for interaction with multidrug resistance protein 2 (ABCC2/MRP2): the role of torsion angle for a series of biphenyl-substituted heterocycles. Drug Metab Dispos, Volume 35 (6), 2007;MDCK;0.0000030199517204020193
MM475085;MM475085;CC(C)c1[nH]nc2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12;DQQIKKSUASWOMX-UHFFFAOYSA-N;397.48;2.07;135457869;CHEMBL466068;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-4.82;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.000015135612484362071
MM475086;MM475086;CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12;MMFHEXODWCOMFW-UHFFFAOYSA-N;411.51;2.08;136059722;CHEMBL466474;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-4.47;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.000033884415613920276
MM475087;MM475087;CC(C)c1[nH]nc2c(=O)[nH]c(CC3CCCCC3NC(=O)CN3CCCC3)nc12;SEYCIBHCEGUQNB-LSDHHAIUSA-N;400.53;2.08;135436665;CHEMBL466475;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-6.3;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.0000005011872336272725
MM475088;MM475088;CC(C)c1[nH]nc2c(=O)[nH]c(CC3CCCCC3NC(=O)NCCCN3CCOCC3)nc12;WXHYNZHWBZIGJP-DLBZAZTESA-N;459.6;1.89;136059725;CHEMBL466480;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-6.15;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.0000007079457843841374
MM475089;MM475089;CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12;BJVCVIRGZHSCSW-QWHCGFSZSA-N;367.46;2.77;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-4.89;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.000012882495516931348
MM475090;MM475090;CC(C)c1[nH]nc2c(=O)[nH]c(CC3CCCCC3NC(=O)CC3CCOCC3)nc12;YYXRNUDRJVHKAD-JKSUJKDBSA-N;415.54;2.8;136059724;CHEMBL466680;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-6.12;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.0000007585775750291836
MM475091;MM475091;CC(C)c1[nH]nc2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12;RCKCFOKBILAFJF-UHFFFAOYSA-N;352.32;3.26;135484473;CHEMBL467282;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-4.97;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.00001071519305237607
MM475100;MM475100;CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1;TUOXXRMLFZBSTB-UHFFFAOYSA-N;532.42;8.87;16214849;CHEMBL476302;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL982038/target=_blank>CHEMBL982038</a>;;-4.72;Akwabi-Ameyaw A, Bass JY, Caldwell RD, Caravella JA, Chen L, Creech KL, Deaton DN, Jones SA, Kaldor I, Liu Y, Madauss KP, Marr HB, McFadyen RB, Miller AB, Navas F, Parks DJ, Spearing PK, Todd D, Williams SP, Wisely GB.: Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg Med Chem Lett, Volume 18 (15), 2008;MDCK;0.000019054607179632484
MM475092;MM475092;CC(C)c1[nH]nc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12;UORHIBXCPUHXFY-UHFFFAOYSA-N;302.77;3.01;135418212;CHEMBL512790;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-4.77;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.00001698243652461746
MM475093;MM475093;CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12;DHNHXAUERSTPRA-JKSUJKDBSA-N;403.53;2.22;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-5.2;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.00000630957344480193
MM475094;MM475094;Cc1ccc(NC2CCCCC2Cc2nc3c(C(C)C)[nH]nc3c(=O)[nH]2)nn1;PMRWYXIODMVINY-UONOGXRCSA-N;381.48;3.08;136059726;CHEMBL513304;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL966927/target=_blank>CHEMBL966927</a>;;-5.77;Deninno MP, Andrews M, Bell AS, Chen Y, Eller-Zarbo C, Eshelby N, Etienne JB, Moore DE, Palmer MJ, Visser MS, Yu LJ, Zavadoski WJ, Michael Gibbs E.: The discovery of potent, selective, and orally bioavailable PDE9 inhibitors as potential hypoglycemic agents. Bioorg Med Chem Lett, Volume 19 (9), 2009;MDCK;0.000001698243652461746
Chembl537965;MM469167;CN1CC2C(C1)C2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1;GGOFKOFOQJFNFE-UHFFFAOYSA-N;358.87;2.52;45267039;CHEMBL537965;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.85;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000014125375446227555
MM474997;MM474997;CC(NC(=O)OC(Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1;KCXVQPRWXYAYNA-HTAPYJJXSA-N;581.62;4.04;23648430;CHEMBL540964;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL891434/target=_blank>CHEMBL891434</a>;;-4.52;Barrett DG, Catalano JG, Deaton DN, Long ST, McFadyen RB, Miller AB, Miller LR, Samano V, Tavares FX, Wells-Knecht KJ, Wright LL, Zhou HQ.: Acyclic, orally bioavailable ketone-based cathepsin K inhibitors. Bioorg Med Chem Lett, Volume 17 (1), 2007;MDCK;0.000030199517204020192
MM474789;MM474789;Cc1ccc(C(=O)c2ccc(O[C@H](CCN(C)CC(=O)O)c3ccccc3)cc2)cc1;HNBKNDFZJLEZLZ-XMMPIXPASA-N;417.51;4.75;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-5.77;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000001698243652461746
Chembl551424;MM468053;CCN1CC2C(C1)C2CN(Cc1cccc(Cl)c1)C(=O)c1cn(C)cn1;IVZJROIOJSZARI-UHFFFAOYSA-N;372.9;2.91;45270377;CHEMBL551424;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.91;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00001230268770812381
Chembl556247;MM469168;CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1;AZPNIOXCMXPLKP-UHFFFAOYSA-N;408.42;2.77;45272939;CHEMBL556247;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.86;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000013803842646028839
MM474790;MM474790;Cn1cnc(C(=O)N(Cc2ccc(F)c(Cl)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1;HTUXUNBQNWREPD-WDNDVIMCSA-N;362.84;2.32;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-6.05;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000008912509381337459
MM474791;MM474791;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CC4)C[C@@H]32)c1;DKYPWVLLGYCVPS-PMOLBWCYSA-N;448.49;3.55;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.8;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.00001584893192461114
MM474792;MM474792;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CCCC4)C[C@@H]32)c1;DBQBAHSSKFGSRU-ZBYYUNFXSA-N;476.54;4.33;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-5.12;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000007585775750291836
MM474793;MM474793;CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1;KYLOBHXXQOZRKK-FICVDOATSA-N;376.86;2.66;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.88;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000013182567385564074
Chembl563761;MM470702;Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)C2CCC(N)CC2)c1;DNRRPNHABAPADP-IYBDPMFKSA-N;346.86;2.99;45272913;CHEMBL563761;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-6.3;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.0000005011872336272725
MM474794;MM474794;Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1;LAXUUXLIBVHUAY-ZSHCYNCHSA-N;394.4;2.43;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-5.77;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000001698243652461746
Chembl564919;MM468054;CCN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1;QEIUUWQTMLQILI-UHFFFAOYSA-N;422.45;3.16;45272936;CHEMBL564919;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-4.92;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000012022644346174132
MM474795;MM474795;Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)CC2C3CNCC32)c1;QSFJWJIJRKTTAK-ZSHCYNCHSA-N;344.85;2.18;45268691;CHEMBL565142;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1023475/target=_blank>CHEMBL1023475</a>;;-5.49;Lowe JA, Hou X, Schmidt C, David Tingley F, McHardy S, Kalman M, Deninno S, Sanner M, Ward K, Lebel L, Tunucci D, Valentine J, Bronk BS, Schaeffer E.: The discovery of a structurally novel class of inhibitors of the type 1 glycine transporter. Bioorg Med Chem Lett, Volume 19 (11), 2009;MDCK;0.000003235936569296281
MM474815;MM474815;CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1;;472.62;5.12;11754571;CHEMBL571860;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1260851/target=_blank>CHEMBL1260851</a>;;-6.4;Probst GD, Bowers S, Sealy JM, Stupi B, Dressen D, Jagodzinska BM, Aquino J, Gailunas A, Truong AP, Tso L, Xu YZ, Hom RK, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Sham HL, Jagodzinski J, Toth G, Brecht E, Yao N, Pan H, Lin M, Artis DR, Ruslim L, Bova MP, Sinha S, Yednock TA, Gauby S, Zmolek W, Quinn KP, Sauer JM.: Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg Med Chem Lett, Volume 20 (20), 2010;MDCK;0.0000003981071705534969
MM474802;MM474802;CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(Cl)c1;;375.26;5.62;44605615;CHEMBL583110;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1073139/target=_blank>CHEMBL1073139</a>;;-4.35;Budzik BW, Evans KA, Wisnoski DD, Jin J, Rivero RA, Szewczyk GR, Jayawickreme C, Moncol DL, Yu H.: Synthesis and structure-activity relationships of a series of 3-aryl-4-isoxazolecarboxamides as a new class of TGR5 agonists. Bioorg Med Chem Lett, Volume 20 (4), 2010;MDCK;0.00004466835921509635
MM474802;MM474802;CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(Cl)c1;;375.26;5.62;44605615;CHEMBL583110;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1040515/target=_blank>CHEMBL1040515</a>;;-4.35;Evans KA, Budzik BW, Ross SA, Wisnoski DD, Jin J, Rivero RA, Vimal M, Szewczyk GR, Jayawickreme C, Moncol DL, Rimele TJ, Armour SL, Weaver SP, Griffin RJ, Tadepalli SM, Jeune MR, Shearer TW, Chen ZB, Chen L, Anderson DL, Becherer JD, De Los Frailes M, Colilla FJ.: Discovery of 3-aryl-4-isoxazolecarboxamides as TGR5 receptor agonists. J Med Chem, Volume 52 (24), 2009;MDCK;0.00004466835921509635
MM474953;MM474953;C(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccncc1;BYTNUXIIMYFFMP-UFFVCSGVSA-N;315.34;2.66;9604917;CHEMBL63727;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.00001
MM474954;MM474954;COc1cccc(-n2ncc3c(NN=Cc4ccc(F)cc4)ncnc32)c1;RAOQCDVBADRLDK-AUEPDCJTSA-N;362.37;3.41;9604943;CHEMBL65884;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-6.3;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.0000005011872336272725
MM474955;MM474955;C(=NNc1ncnc2c1cnn2-c1cccc2[nH]cnc12)c1ccncc1;CJOZQFXWSCXETF-KTZMUZOWSA-N;355.37;2.53;9884977;CHEMBL65944;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-4.67;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000021379620895022323
MM474956;MM474956;COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)O)cc4)ncnc32)c1;FMUADIGMEFLZAN-AUEPDCJTSA-N;388.39;2.97;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.19;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000006456542290346549
MM474957;MM474957;O=C(O)c1ccc(C=NNc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1;AKYXUYKRNRLTAG-ZNLRHDTNSA-N;398.39;2.84;10092260;CHEMBL66072;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.77;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000001698243652461746
MM474958;MM474958;COc1cccc(-n2ncc3c(NN=Cc4ccc(S(C)(=O)=O)cc4)ncnc32)c1;WKJFLAJZSWRICW-FOKLQQMPSA-N;422.47;2.67;9604948;CHEMBL66292;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-4.77;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.00001698243652461746
MM474959;MM474959;Fc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1;ZFIMJZNGNMRTHA-ZNLRHDTNSA-N;372.37;3.28;;;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.04;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000009120108393559096
MM474960;MM474960;CN(C)CCNC(=O)c1ccc(C=NNc2ncnc3c2cnn3-c2ccccc2)cc1;POXGYBNJJBFCDU-MZJWZYIUSA-N;428.5;2.55;44307519;CHEMBL66993;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.01;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000009772372209558111
MM474961;MM474961;COc1cccc(-n2ncc3c(NN=Cc4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1;PGJTVDLNKJZVEU-CCVNUDIWSA-N;458.53;2.56;9604962;CHEMBL67374;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.82;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.0000015135612484362072
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL840609/target=_blank>CHEMBL840609</a>;;-4.78;Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M, Christensen MS.: In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem, Volume 48 (3), 2005;MDCK;0.000016595869074375598
MM474962;MM474962;CS(=O)(=O)c1ccc(C=NNc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1;BTEDJGZRXQWYSZ-YCPBAFNGSA-N;432.47;2.54;10432939;CHEMBL69687;MDCK;EMDCK;25;0;<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL713284/target=_blank>CHEMBL713284</a>;;-5.21;Peat AJ, Garrido D, Boucheron JA, Schweiker SL, Dickerson SH, Wilson JR, Wang TY, Thomson SA.: Novel GSK-3 inhibitors with improved cellular activity. Bioorg Med Chem Lett, Volume 14 (9), 2004;MDCK;0.000006165950018614822
Salmeterol;MM474773;OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O;GIIZNNXWQWCKIB-UHFFFAOYSA-N;415.57;4.11;;;MDCK;EMDCK;25;0;MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019686/target=_blank>CHEMBL1019686</a>;;-4.92;Procopiou PA, Barrett VJ, Bevan NJ, Biggadike K, Butchers PR, Coe DM, Conroy R, Edney DD, Field RN, Ford AJ, Guntrip SB, Looker BE, McLay IM, Monteith MJ, Morrison VS, Mutch PJ, Richards SA, Sasse R, Smith CE.: Synthesis and structure-activity relationships of long-acting beta2 adrenergic receptor agonists incorporating arylsulfonamide groups. J Med Chem, Volume 52 (8), 2009;MDCK;0.000012022644346174132
MM474963;MM474963;CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21;;314.33;1.98;11438405;CHEMBL200906;MDCK;EMDCK;25;0;MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL860263/target=_blank>CHEMBL860263</a>;;-5.34;Chambers RJ, Abrams K, Garceau NY, Kamath AV, Manley CM, Lilley SC, Otte DA, Scott DO, Sheils AL, Tess DA, Vellekoop AS, Zhang Y, Lam KT.: A new chemical tool for exploring the physiological function of the PDE2 isozyme. Bioorg Med Chem Lett, Volume 16 (2), 2006;MDCK;0.000004570881896148752
MM475044;MM475044;C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1;RZPOCZHUFDCVQZ-QGZVFWFLSA-N;515.6;3.85;;;MDCK;EMDCK;25;0;MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL929940/target=_blank>CHEMBL929940</a>;;-5;Barlaam B, Acton DG, Ballard P, Bradbury RH, Cross D, Ducray R, Germain H, Hudson K, Klinowska T, Magnien F, Ogilvie DJ, Olivier A, Ross HS, Smith R, Trigwell CB, Vautier M, Wright L.: Neutral 5-substituted 4-indazolylaminoquinazolines as potent, orally active inhibitors of erbB2 receptor tyrosine kinase. Bioorg Med Chem Lett, Volume 18 (6), 2008;MDCK;0.00001
MM474774;MM474774;NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1;GBTODAKMABNGIJ-VWLOTQADSA-N;494.65;2.75;;;MDCK;EMDCK;25;0;MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL1019686/target=_blank>CHEMBL1019686</a>;;-6.35;Procopiou PA, Barrett VJ, Bevan NJ, Biggadike K, Butchers PR, Coe DM, Conroy R, Edney DD, Field RN, Ford AJ, Guntrip SB, Looker BE, McLay IM, Monteith MJ, Morrison VS, Mutch PJ, Richards SA, Sasse R, Smith CE.: Synthesis and structure-activity relationships of long-acting beta2 adrenergic receptor agonists incorporating arylsulfonamide groups. J Med Chem, Volume 52 (8), 2009;MDCK;0.0000004466835921509635
MM475074;MM475074;CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1;CQMWNSQCEMHNIW-UHFFFAOYSA-N;406.49;2.05;25138090;CHEMBL486162;MDCK;EMDCK;25;0;MDCK-MDR,<ahref=https://www.ebi.ac.uk/chembl/assay_report_card/CHEMBL953154/target=_blank>CHEMBL953154</a>;;-4.81;Zhang X, Tellew JE, Luo Z, Moorjani M, Lin E, Lanier MC, Chen Y, Williams JP, Saunders J, Lechner SM, Markison S, Joswig T, Petroski R, Piercey J, Kargo W, Malany S, Santos M, Gross RS, Wen J, Jalali K, O'Brien Z, Stotz CE, Crespo MI, DĂ­az JL, Slee DH.: Lead optimization of 4-acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines as A2A adenosine receptor antagonists for the treatment of Parkinson's disease. J Med Chem, Volume 51 (22), 2008;MDCK;0.000015488166189124828
2-(Chloromethyl)benzoic Acid;MM01496;O=C(O)c1ccccc1CCl;YTEUDCIEJDRJTM-UHFFFAOYSA-N;170.6;2.12;296106;;PL-A;EPAMOL;25;;;;-4.41;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000038904514499428046
3-Methylsalicylic Acid;MM01497;Cc1cccc(C(=O)O)c1O;WHSXTWFYRGOBGO-UHFFFAOYSA-N;152.15;1.4;6738;;PL-A;EPAMOL;25;;;;-6.22;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0000006025595860743581
2-Naphthoic Acid;MM00601;O=C(O)c1ccc2ccccc2c1;UOBYKYZJUGYBDK-UHFFFAOYSA-N;172.18;2.54;7123;114648;n-HEX;EPAMOL;25;;;;-3.67;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00021379620895022324
Benzoic Acid;MM00630;O=C(O)c1ccccc1;WPYMKLBDIGXBTP-UHFFFAOYSA-N;122.12;1.38;243;CHEMBL541;n-HEX;EPAMOL;25;;;;-4.52;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000030199517204020192
Carbamazepine;MM00341;NC(=O)N1c2ccccc2C=Cc2ccccc21;FFGPTBGBLSHEPO-UHFFFAOYSA-N;236.27;3.39;2554;CHEMBL108;n-HEX;EPAMOL;25;;;;-5.33;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000004677351412871981
Chlorpromazine;MM00461;CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21;ZPEIMTDSQAKGNT-UHFFFAOYSA-N;318.87;4.89;2726;CHEMBL71;n-HEX;EPAMOL;25;;;;0.93;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;8.511380382023766
Desipramine;MM00474;CNCCCN1c2ccccc2CCc2ccccc21;HCYAFALTSJYZDH-UHFFFAOYSA-N;266.39;3.53;2995;CHEMBL72;n-HEX;EPAMOL;25;;;;-1.01;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.09772372209558107
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;n-HEX;EPAMOL;25;;;;-3;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.001
Diltiazem;MM00477;COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1;HSUGRBWQSSZJOP-UHFFFAOYSA-N;414.53;3.37;39186;CHEMBL23;n-HEX;EPAMOL;25;;;;-3.07;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0008511380382023768
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;n-HEX;EPAMOL;25;;;;-0.61;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.24547089156850305
Flumequine;MM00646;CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23;DPSPPJIUMHPXMA-UHFFFAOYSA-N;261.25;2.35;3374;CHEMBL370252;n-HEX;EPAMOL;25;;;;-5.41;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000003890451449942805
Flurbiprofen;MM00647;CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1;SYTBZMRGLBWNTM-UHFFFAOYSA-N;244.27;3.68;3394;CHEMBL563;n-HEX;EPAMOL;25;;;;-3.08;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0008317637711026709
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;n-HEX;EPAMOL;25;;;;-2.54;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0028840315031266055
Ibuprofen;MM00045;CC(C)Cc1ccc(C(C)C(=O)O)cc1;HEFNNWSXXWATRW-UHFFFAOYSA-N;206.29;3.07;3672;CHEMBL521;n-HEX;EPAMOL;25;;;;-3.04;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0009120108393559096
Imipramine;MM00504;CN(C)CCCN1c2ccccc2CCc2ccccc21;BCGWQEUPMDMJNV-UHFFFAOYSA-N;280.42;3.88;3696;CHEMBL11;n-HEX;EPAMOL;25;;;;0.31;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;2.041737944669529
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;n-HEX;EPAMOL;25;;;;-3.52;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0003019951720402016
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;n-HEX;EPAMOL;25;;;;-4.32;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000047863009232263804
Lidocaine;MM00092;CCN(CC)CC(=O)Nc1c(C)cccc1C;NNJVILVZKWQKPM-UHFFFAOYSA-N;234.34;2.58;3676;CHEMBL79;n-HEX;EPAMOL;25;;;;-2.85;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.001412537544622754
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;n-HEX;EPAMOL;25;;;;-4.26;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00005495408738576248
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;n-HEX;EPAMOL;25;;;;-3.41;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0003890451449942805
Phenazopyridine;MM00540;Nc1ccc(N=Nc2ccccc2)c(N)n1;QPFYXYFORQJZEC-UHFFFAOYSA-N;213.24;2.66;4756;CHEMBL1242;n-HEX;EPAMOL;25;;;;-3.24;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0005754399373371566
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;n-HEX;EPAMOL;25;;;;-2.56;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.002754228703338166
Quinine;MM00559;C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-WZBLMQSHSA-N;324.42;3.17;3034034;CHEMBL170;n-HEX;EPAMOL;25;;;;-4.48;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000033113112148259076
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;n-HEX;EPAMOL;25;;;;-4.52;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000030199517204020192
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;n-HEX;EPAMOL;25;;;;-1.62;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.023988329190194897
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;n-HEX;EPAMOL;25;;;;-3.26;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0005495408738576248
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;MM00591;Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1;ZAFYATHCZYHLPB-UHFFFAOYSA-N;307.4;3.25;5732;CHEMBL911;n-HEX;EPAMOL;25;;;;-4.08;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00008317637711026709
Amitriptyline;MM00444;CN(C)CCC=C1c2ccccc2CCc2ccccc21;KRMDCWKBEZIMAB-UHFFFAOYSA-N;277.41;4.17;2160;CHEMBL629;n-HEX;EPAMOL;25;;;;0.47;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;2.9512092266663856
Griseofulvin;MM00369;COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O;DDUHZTYCFQRHIY-UHFFFAOYSA-N;352.77;2.81;441140;CHEMBL562;n-HEX;EPAMOL;25;;;;-3.54;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00028840315031266055
Rhodamine B;MM01359;CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1;CVAVMIODJQHEEH-UHFFFAOYSA-O;443.57;5.56;;;n-HEX;EPAMOL;25;;;;-4.23;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00005888436553555884
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;LEC;EPAMOL;25;;;;-5.81;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0000015488166189124828
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;LEC;EPAMOL;25;;;;-4.45;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.000035481338923357534
Amitriptyline;MM00444;CN(C)CCC=C1c2ccccc2CCc2ccccc21;KRMDCWKBEZIMAB-UHFFFAOYSA-N;277.41;4.17;2160;CHEMBL629;LEC;EPAMOL;25;;;;1.31;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;20.417379446695296
Diphenhydramine;MM00478;CN(C)CCOC(c1ccccc1)c1ccccc1;ZZVUWRFHKOJYTH-UHFFFAOYSA-N;255.36;3.35;3100;CHEMBL657;LEC;EPAMOL;25;;;;-0.71;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.19498445997580455
Griseofulvin;MM00369;COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O;DDUHZTYCFQRHIY-UHFFFAOYSA-N;352.77;2.81;441140;CHEMBL562;LEC;EPAMOL;25;;;;-3.54;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.00028840315031266055
Haloperidol;MM00499;O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1;LNEPOXFFQSENCJ-UHFFFAOYSA-N;375.87;4.43;3559;CHEMBL54;LEC;EPAMOL;25;;;;0.05;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;1.1220184543019633
Lidocaine;MM00092;CCN(CC)CC(=O)Nc1c(C)cccc1C;NNJVILVZKWQKPM-UHFFFAOYSA-N;234.34;2.58;3676;CHEMBL79;LEC;EPAMOL;25;;;;-1.42;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.038018939632056124
Rhodamine B;MM01359;CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1;CVAVMIODJQHEEH-UHFFFAOYSA-O;443.57;5.56;;;LEC;EPAMOL;25;;;;-3.07;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0008511380382023768
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;LEC;EPAMOL;25;;;;-2.64;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0022908676527677724
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;LEC;EPAMOL;25;;;;-5.99;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0000010232929922807537
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide;MM00591;Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1;ZAFYATHCZYHLPB-UHFFFAOYSA-N;307.4;3.25;5732;CHEMBL911;LEC;EPAMOL;25;;;;-3.06;Avdeef A.,  Tsinman O.: PAMPA - A drug absorption in vitro model: 13. Chemical selectivity due to membrane hydrogen bonding: In combo comparisons of HDM-, DOPC-, and DS-PAMPA models. Eur. J. Pharm. Sci., 28, 43â€“50, 2006.;PAMPA;0.0008709635899560805
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;EggPC;EPAMOL;25;;;;-6.15;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.0000007079457843841374
CNV97100;MM00727;CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1.O=C(O)C(F)(F)F;URJUNYOPXJPQGS-UHFFFAOYSA-N;459.4;2.61;46781144;;EggPC;EPAMOL;25;;;;-5.42;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.000003801893963205613
1-cyclopropyl-7-(4-ethyl-3-methylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;MM00728;CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C;POMKZSJIYNWBRP-UHFFFAOYSA-N;373.43;2.7;10109876;;EggPC;EPAMOL;25;;;;-4.29;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.00005128613839913648
CNV97103;MM00729;CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C;WPGHZQMHNTXSAF-UHFFFAOYSA-N;387.46;3.09;13326823;;EggPC;EPAMOL;25;;;;-3.8;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.00015848931924611142
7-(4-butyl-3-methylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;MM00730;CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C;QPVCGSGGZMAACV-UHFFFAOYSA-N;401.48;3.48;13385166;;EggPC;EPAMOL;25;;;;-3.38;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.0004168693834703355
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;MM00771;O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O;XBHBWNFJWIASRO-UHFFFAOYSA-N;385.37;2.38;56208;CHEMBL37858;EggPC;EPAMOL;25;;;;-4.85;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.000014125375446227555
Sparfloxacin;MM00772;CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1;DZZWHBIBMUVIIW-UHFFFAOYSA-N;392.41;2.08;60464;CHEMBL850;EggPC;EPAMOL;25;;;;-4.04;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.00009120108393559096
Flumequine;MM00646;CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23;DPSPPJIUMHPXMA-UHFFFAOYSA-N;261.25;2.35;3374;CHEMBL370252;EggPC;EPAMOL;25;;;;-3.84;Bermejo M., Avdeef A., Ruiz A., Nalda R., Ruell J.A., Tsinman O., GonzĂˇlez I., FernĂˇndez C., SĂˇnchez G., Garrigues T.M, Merino V.: PAMPA - A drug absorption in vitro model: 7. Comparing rat in situ, Caco-2, and PAMPA permeability of fluoroquinolones. Eur. J. Pharm. Sci. 21, 429â€“441, 2004.;PAMPA;0.0001445439770745928
Acetaminophen;MM00322;CC(=O)Nc1ccc(O)cc1;RZVAJINKPMORJF-UHFFFAOYSA-N;151.17;1.35;1983;CHEMBL112;PL-A;EPAMOL;22;;;;-5.5;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000003162277660168379
Antipyrine;MM00333;Cc1cc(=O)n(-c2ccccc2)n1C;VEQOALNAAJBPNY-UHFFFAOYSA-N;188.23;1.48;2206;CHEMBL277474;PL-A;EPAMOL;22;;;;-5.09;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000008128305161640995
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;PL-A;EPAMOL;22;;;;-2.43;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.003715352290971724
Betamethasone;MM00920;CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO;UREBDLICKHMUKA-UHFFFAOYSA-N;392.47;1.9;9782;CHEMBL632;PL-A;EPAMOL;22;;;;-3.98;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.00010471285480508996
Cefixime;MM15167;C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1;OKBVVJOGVLARMR-UHFFFAOYSA-N;453.46;-0.54;;;PL-A;EPAMOL;22;;;;-0.71;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.19498445997580455
Cephalothin;MM01541;CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1;XIURVHNZVLADCM-UHFFFAOYSA-N;396.45;0.59;;;PL-A;EPAMOL;22;;;;-1.52;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.03019951720402016
Cetirizine;MM00724;O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1;ZKLPARSLTMPFCP-UHFFFAOYSA-N;388.9;3.15;2678;;PL-A;EPAMOL;22;;;;-4.12;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.00007585775750291836
Chlorpheniramine;MM00460;CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1;SOYKEARSMXGVTM-UHFFFAOYSA-N;274.8;3.82;2725;CHEMBL505;PL-A;EPAMOL;22;;;;-0.94;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.1148153621496883
Chlorthalidone;MM00343;NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl;JIVPVXMEBJLZRO-UHFFFAOYSA-N;338.77;0.92;2732;CHEMBL1055;PL-A;EPAMOL;22;;;;-4.7;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000019952623149688786
Colchicine;MM00345;COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2;IAKHMKGGTNLKSZ-UHFFFAOYSA-N;399.44;2.87;6167;CHEMBL87;PL-A;EPAMOL;22;;;;-5.48;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.0000033113112148259077
Diclofenac;MM00090;O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl;DCOPUUMXTXDBNB-UHFFFAOYSA-N;296.15;4.36;3033;CHEMBL139;PL-A;EPAMOL;22;;;;-0.9;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.12589254117941673
Eprosartan;MM15168;CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1;OROAFUQRIXKEMV-UHFFFAOYSA-N;424.52;4.74;;;PL-A;EPAMOL;22;;;;-3.73;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.00018620871366628676
Fexofenadine;MM00735;CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1;RWTNPBWLLIMQHL-UHFFFAOYSA-N;501.67;5.51;3348;CHEMBL914;PL-A;EPAMOL;22;;;;-4.6;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000025118864315095822
Gatifloxacin;MM00738;COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12;XUBOMFCQGDBHNK-UHFFFAOYSA-N;375.4;1.98;5379;CHEMBL31;PL-A;EPAMOL;22;;;;-5.23;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000005888436553555884
Midazolam;MM00519;Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2;DDLIGBOFAVUZHB-UHFFFAOYSA-N;325.77;4.32;4192;CHEMBL655;PL-A;EPAMOL;22;;;;3.03;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;1071.519305237606
Nafcillin;MM12938;CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O;GPXLMGHLHQJAGZ-UHFFFAOYSA-N;414.48;2.48;;;PL-A;EPAMOL;22;;;;-1;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.1
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;PL-A;EPAMOL;22;;;;-1.69;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.020417379446695295
Norfloxacin;MM00768;CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21;OGJPXUAPXNRGGI-UHFFFAOYSA-N;319.34;1.27;4539;CHEMBL9;PL-A;EPAMOL;22;;;;-5.24;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000005754399373371567
Oxybutynin;MM15170;CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1;XIQVNETUBQGFHX-UHFFFAOYSA-N;357.49;3.34;;;PL-A;EPAMOL;22;;;;-2.43;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.003715352290971724
Pindolol;MM00542;CC(C)NCC(O)COc1cccc2[nH]ccc12;JZQKKSLKJUAGIC-UHFFFAOYSA-N;248.33;1.91;4828;CHEMBL500;PL-A;EPAMOL;22;;;;-1.98;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.010471285480508996
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;PL-A;EPAMOL;22;;;;-0.21;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.6165950018614822
Pyridoxine;MM00555;Cc1ncc(CO)c(CO)c1O;LXNHXLLTXMVWPM-UHFFFAOYSA-N;169.18;0.08;1054;CHEMBL1364;PL-A;EPAMOL;22;;;;-5.1;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.000007943282347242822
Quinine;MM00559;C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12;LOUPRKONTZGTKE-WZBLMQSHSA-N;324.42;3.17;3034034;CHEMBL170;PL-A;EPAMOL;22;;;;-1.55;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.028183829312644536
Risperidone;MM00561;Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2;RAPZEAPATHNIPO-UHFFFAOYSA-N;410.49;3.59;5073;CHEMBL85;PL-A;EPAMOL;22;;;;-2.19;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.006456542290346556
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;PL-A;EPAMOL;22;;;;-0.66;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.21877616239495523
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;PL-A;EPAMOL;22;;;;-5.76;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.0000017378008287493763
Tolbutamide;MM00708;CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1;JLRGJRBPOGGCBT-UHFFFAOYSA-N;270.35;1.78;5505;CHEMBL782;PL-A;EPAMOL;22;;;;-2.71;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.0019498445997580456
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;PL-A;EPAMOL;22;;;;-0.89;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.1288249551693134
Warfarin;MM00095;CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O;PJVWKTKQMONHTI-UHFFFAOYSA-N;308.33;3.61;54678486;CHEMBL1464;PL-A;EPAMOL;22;;;;-2.21;VelickĂ˝ M, Tam KY, Dryfe RA.: In situ artificial membrane permeation assay under hydrodynamic control: correlation between drug in vitro permeability and fraction absorbed in humans. Eur J Pharm Sci, Volume 44 (3), 299-309, 2011;PAMPA;0.006165950018614822
9-hyroxyethoxymethylguanine;MM00074;Nc1nc(=O)c2ncn(COCCO)c2[nH]1;MKUXAQIIEYXACX-UHFFFAOYSA-N;225.21;-1.33;2022;CHEMBL184;PL-A;EPAM;25;;;;-6.08;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000008317637711026709
Atenolol;MM00078;CC(C)NCC(O)COc1ccc(CC(N)=O)cc1;METKIMKYRPQLGS-GFCCVEGCSA-N;266.34;0.45;2249;CHEMBL24;PL-A;EPAM;25;;;;-5.62;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000023988329190194897
N,N-diethyl-4-methylpiperazine-1-carboxamide;MM00854;CCN(CC)C(=O)N1CCN(C)CC1;RCKMWOKWVGPNJF-UHFFFAOYSA-N;199.3;0.7;3052;CHEMBL684;PL-A;EPAM;25;;;;-4.56;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.00002754228703338169
Chlorpheniramine;MM00460;CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1;SOYKEARSMXGVTM-UHFFFAOYSA-N;274.8;3.82;2725;CHEMBL505;PL-A;EPAM;25;;;;-5.07;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.00000851138038202376
Coumarin;MM00042;O=c1ccc2ccccc2o1;ZYGHJZDHTFUPRJ-UHFFFAOYSA-N;146.15;1.79;323;CHEMBL6466;PL-A;EPAM;25;;;;-4.32;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.000047863009232263804
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;MM00480;CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C;UVTNFZQICZKOEM-UHFFFAOYSA-N;339.48;3.36;3114;CHEMBL517;PL-A;EPAM;25;;;;-5.57;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000026915348039269138
Furosemide;MM00083;NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl;ZZUFCTLCJUWOSV-UHFFFAOYSA-N;330.75;1.89;3440;CHEMBL35;PL-A;EPAM;25;;;;-6.24;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000005754399373371567
Indomethacin;MM00656;COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1;CGIGDMFJXJATDK-UHFFFAOYSA-N;357.79;3.93;3715;CHEMBL6;PL-A;EPAM;25;;;;-4.91;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.00001230268770812381
Ketoprofen;MM00662;CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1;DKYWVDODHFEZIM-UHFFFAOYSA-N;254.29;3.11;3825;CHEMBL571;PL-A;EPAM;25;;;;-4.9;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.000012589254117941661
D-mannitol;MM00386;OCC(O)C(O)C(O)C(O)CO;FBPFZTCFMRRESA-KVTDHHQDSA-N;182.17;-3.59;6251;CHEMBL689;PL-A;EPAM;25;;;;-7.74;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.000000018197008586099826
Metoprolol;MM00275;COCCc1ccc(OCC(O)CNC(C)C)cc1;IUBSYMUCCVWXPE-UHFFFAOYSA-N;267.37;1.61;4171;CHEMBL13;PL-A;EPAM;25;;;;-5.82;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000015135612484362072
Naproxen;MM00672;COc1ccc2cc(C(C)C(=O)O)ccc2c1;CMWTZPSULFXXJA-UHFFFAOYSA-N;230.26;3.04;156391;CHEMBL154;PL-A;EPAM;25;;;;-4.38;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.00004168693834703355
Propranolol;MM00085;CC(C)NCC(O)COc1cccc2ccccc12;AQHHHDLHHXJYJD-UHFFFAOYSA-N;259.35;2.58;4946;CHEMBL27;PL-A;EPAM;25;;;;-5.37;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.000004265795188015926
Ranitidine;MM01053;CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1;VMXUWOKSQNHOCA-UHFFFAOYSA-N;314.41;1.46;5039;;PL-A;EPAM;25;;;;-6.17;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.0000006760829753919819
Theophylline;MM00048;Cn1c(=O)c2[nH]cnc2n(C)c1=O;ZFXYFBGIUFBOJW-UHFFFAOYSA-N;180.17;-1.04;2153;CHEMBL190;PL-A;EPAM;25;;;;-5.07;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.00000851138038202376
Verapamil;MM00585;COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC;SGTNSNPWRIOYBX-UHFFFAOYSA-N;454.61;5.09;2520;CHEMBL6966;PL-A;EPAM;25;;;;-5.03;Teksin ZS, Seo PR, Polli JE.: Comparison of drug permeabilities and BCS classification: three lipid-component PAMPA system method versus Caco-2 monolayers. AAPS J, Volume 12 (2), 238-241, 2010;PAMPA;0.000009332543007969906
Ammonia;MM00445;N;QGZKDVFQNNGYKY-UHFFFAOYSA-N;17.03;0.16;222;;SoyPC;EBLM;25;;;;-1.86;Antonenko YN, Pohl P, Denisov GA.: Permeation of ammonia across bilayer lipid membranes studied by ammonium ion selective microelectrodes. Biophys J, Volume 72 (5), 1997;BLM;0.013803842646028845
2-Naphthoic Acid;MM00601;O=C(O)c1ccc2ccccc2c1;UOBYKYZJUGYBDK-UHFFFAOYSA-N;172.18;2.54;7123;114648;EggPC;EBLM;25;;;;1.23;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;16.982436524617444
9-Anthroic Acid;MM00612;O=C(O)c1c2ccccc2cc2ccccc12;XGWFJBFNAQHLEF-UHFFFAOYSA-N;222.24;3.69;2201;;EggPC;EBLM;25;;;;0.51;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;3.2359365692962827
Hydrochloric Acid;MM00654;Cl;VEXZGXHMUGYJMC-UHFFFAOYSA-N;36.46;0.42;313;;EggPC;EBLM;25;;;;0.46;https://doi.org/10.1007/BF01870145;BLM;2.884031503126606
Thiocyanic Acid;MM00692;N#CS;ZMZDMBWJUHKJPS-UHFFFAOYSA-N;59.09;0.4;781;;EggPC;EBLM;25;;;;0.41;https://doi.org/10.1007/BF01870135;BLM;2.5703957827688635
1-Naphthoic Acid;MM00592;O=C(O)c1cccc2ccccc12;LNETULKMXZVUST-UHFFFAOYSA-N;172.18;2.54;6847;;EggPC;EBLM;25;;;;0.36;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;2.290867652767773
Caproic Acid;MM00636;CCCCCC(=O)O;FUZZWVXGSFPDMH-UHFFFAOYSA-N;116.16;1.65;8892;;EggPC;EBLM;25;;;;0.04;https://doi.org/10.1007/BF01870137;BLM;1.096478196143185
4-Methylbenzoic Acid;MM00610;Cc1ccc(C(=O)O)cc1;LPNBBFKOUUSUDB-UHFFFAOYSA-N;136.15;1.69;7470;;EggPC;EBLM;25;;;;0.04;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;1.096478196143185
2-Deoxyadenosine;MM00320;Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1;OLXZPDWKRNYJJZ-RRKCRQDMSA-N;251.25;-0.95;13730;;EggPC;EBLM;25;;;;-6.03;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.0000009332543007969905
Urea;MM00065;NC(N)=O;XSQUKJJJFZCRTK-UHFFFAOYSA-N;60.06;-0.98;1176;CHEMBL985;EggPC;EBLM;25;;;;-5.4;https://doi.org/10.1007/BF01870136;BLM;0.000003981071705534969
Glycerol;MM00067;OCC(O)CO;PEDCQBHIVMGVHV-UHFFFAOYSA-N;92.09;-1.67;753;CHEMBL692;EggPC;EBLM;25;;;;-5.27;https://doi.org/10.1007/BF01870130;BLM;0.000005370317963702533
Adenine;MM00324;Nc1ncnc2nc[nH]c12;GFFGJBXGBJISGV-UHFFFAOYSA-N;135.13;-0.06;190;CHEMBL226345;EggPC;EBLM;25;;;;-4.86;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.000013803842646028839
Alpha-Carbamoyl-p-Toluic Acid;MM01303;NC(=O)Cc1ccc(C(=O)O)cc1;YMKXCDDRWMQOBA-UHFFFAOYSA-N;179.18;0.41;23273690;;EggPC;EBLM;25;;;;-4.39;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.0000407380277804113
2,3-Dideoxyadenosine;MM00318;Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1;WVXRAFOPTSTNLL-NKWVEPMBSA-N;235.25;0.08;20039;;EggPC;EBLM;25;;;;-4.2;https://doi.org/10.1007/BF01870128;BLM;0.00006309573444801929
Ethylene glycol;MM00360;OCCO;LYCAIKOWRPUZTN-UHFFFAOYSA-N;62.07;-1.03;174;;EggPC;EBLM;25;;;;-4.06;https://doi.org/10.1007/BF01870146;BLM;0.00008709635899560814
2-Hydroxybutyric Acid;MM00597;CC[C@H](O)C(=O)O;AFENDNXGAFYKQO-VKHMYHEASA-N;104.11;-0.16;11266;;EggPC;EBLM;25;;;;-3.91;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0001230268770812381
Prednisolone;MM00297;CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;OIGNJSKKLXVSLS-UHFFFAOYSA-N;360.45;1.56;5755;CHEMBL131;EggPC;EBLM;25;;;;-3.82;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.00015135612484362088
Alpha-Carboxy-p-Toluic Acid;MM00618;O=C(O)Cc1ccc(C(=O)O)cc1;DMEDOWYXHVUPMO-UHFFFAOYSA-N;180.16;1.01;220005;;EggPC;EBLM;25;;;;-3.74;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.00018197008586099826
2-Hydroxycaproic Acid;MM00598;CCCC[C@H](O)C(=O)O;NYHNVHGFPZAZGA-YFKPBYRVSA-N;132.16;0.62;99824;;EggPC;EBLM;25;;;;-3.67;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.00021379620895022324
Pivalic Acid;MM00683;CC(C)(C)C(=O)O;IUGYQRQAERSCNH-UHFFFAOYSA-N;102.13;1.12;6417;;EggPC;EBLM;25;;;;-3.62;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.000239883291901949
Vanillic Acid;MM00712;COc1cc(C(=O)O)ccc1O;WKOLLVMJNQIZCI-UHFFFAOYSA-N;168.15;1.1;8468;CHEMBL120568;EggPC;EBLM;25;;;;-3.58;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.00026302679918953814
1,4-Butanediol;MM00314;OCCCCO;WERYXYBDKMZEQL-UHFFFAOYSA-N;90.12;-0.25;8064;CHEMBL171623;EggPC;EBLM;25;;;;-3.57;https://doi.org/10.1007/BF01870127;BLM;0.00026915348039269167
Propylene Glycol;MM00414;CC(O)CO;DNIAPMSPPWPWGF-UHFFFAOYSA-N;76.1;-0.64;1030;CHEMBL286398;EggPC;EBLM;25;;;;-3.55;https://doi.org/10.1007/BF01870133;BLM;0.0002818382931264455
Acetamide;MM00321;CC(N)=O;DLFVBJFMPXGRIB-UHFFFAOYSA-N;59.07;-0.51;178;CHEMBL16081;EggPC;EBLM;25;;;;-3.54;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.00028840315031266055
2-Hydroxyvaleric Acid;MM00600;CCC[C@H](O)C(=O)O;JRHWHSJDIILJAT-BYPYZUCNSA-N;118.13;0.23;98009;;EggPC;EBLM;25;;;;-3.53;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0002951209226666387
Hydrofluoric Acid;MM00655;F;KRHYYFGTRYWZRS-UHFFFAOYSA-N;20.01;0.15;14917;CHEMBL1232767;EggPC;EBLM;25;;;;-3.51;https://doi.org/10.1007/BF01870144;BLM;0.0003090295432513592
2,4-Dihydroxybenzoic Acid;MM00595;O=C(O)c1ccc(O)cc1O;UIAFKZKHHVMJGS-UHFFFAOYSA-N;154.12;0.8;1491;CHEMBL328910;EggPC;EBLM;25;;;;-3.33;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.00046773514128719813
Hydrocortisone;MM00044;CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO;JYGXADMDTFJGBT-UHFFFAOYSA-N;362.47;1.78;5754;CHEMBL389621;EggPC;EBLM;25;;;;-3.25;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.0005623413251903491
Phenylacetic Acid;MM00679;O=C(O)Cc1ccccc1;WLJVXDMOQOGPHL-UHFFFAOYSA-N;136.15;1.31;999;CHEMBL1044;EggPC;EBLM;25;;;;-3.09;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0008128305161640995
4-Hydroxybenzoic Acid;MM00609;O=C(O)c1ccc(O)cc1;FJKROLUGYXJWQN-UHFFFAOYSA-N;138.12;1.09;135;CHEMBL441343;EggPC;EBLM;25;;;;-3.08;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0008317637711026709
Nitric Acid;MM00675;O=[N+]([O-])O;GRYLNZFGIOXLOG-UHFFFAOYSA-N;63.01;-0.35;944;;EggPC;EBLM;25;;;;-3.04;https://doi.org/10.1007/BF01870143;BLM;0.0009120108393559096
Isobutyric Acid;MM00658;CC(C)C(=O)O;KQNPFQTWMSNSAP-UHFFFAOYSA-N;88.11;0.73;6590;CHEMBL108778;EggPC;EBLM;25;;;;-3.03;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0009332543007969915
Iodoacetic Acid;MM00657;O=C(O)CI;JDNTWHVOXJZDSN-UHFFFAOYSA-N;185.95;0.51;5240;;EggPC;EBLM;25;;;;-2.96;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0010964781961431851
Chloroacetic Acid;MM00032;O=C(O)CCl;FOCAUTSVDIKZOP-UHFFFAOYSA-N;94.5;0.31;300;;EggPC;EBLM;25;;;;-2.94;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0011481536214968829
Bromoacetic Acid;MM00633;O=C(O)CBr;KDPAWGWELVVRCH-UHFFFAOYSA-N;138.95;0.47;6227;CHEMBL60851;EggPC;EBLM;25;;;;-2.91;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0012302687708123812
Isovaleric Acid;MM00659;CC(C)CC(=O)O;GWYFCOCPABKNJV-UHFFFAOYSA-N;102.13;1.12;10430;CHEMBL568737;EggPC;EBLM;25;;;;-2.88;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0013182567385564075
Tiglic Acid;MM00694;C/C=C(\C)C(=O)O;UIERETOOQGIECD-ONEGZZNKSA-N;100.12;1.04;125468;;EggPC;EBLM;25;;;;-2.87;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.0013489628825916532
Alpha-Hydroxy-p-Toluic Acid;MM00624;O=C(O)c1ccc(CO)cc1;WWYFPDXEIFBNKE-UHFFFAOYSA-N;152.15;0.88;76360;;EggPC;EBLM;25;;;;-2.8;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.001584893192461114
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;EggPC;EBLM;25;;;;-2.72;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.0019054607179632462
Formic Acid;MM00649;O=CO;BDAGIHXWWSANSR-UHFFFAOYSA-N;46.03;-0.3;284;CHEMBL116736;EggPC;EBLM;25;;;;-2.54;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.0028840315031266055
Water;MM00431;O;XLYOFNOQVPJJNP-UHFFFAOYSA-N;18.02;-0.82;962;CHEMBL1098659;EggPC;EBLM;25;;;;-2.47;https://doi.org/10.1007/BF01870138;BLM;0.003388441561392024
Acetic Acid;MM00613;CC(=O)O;QTBSBXVTEAMEQO-UHFFFAOYSA-N;60.05;0.09;176;CHEMBL539;EggPC;EBLM;25;;;;-2.3;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.005011872336272725
Alpha-Cyano-p-Toluic Acid;MM00622;N#CCc1ccc(C(=O)O)cc1;RSGBXCFAYHOKQZ-UHFFFAOYSA-N;161.16;1.45;270871;;EggPC;EBLM;25;;;;-1.57;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.026915348039269153
Propionic Acid;MM00685;CCC(=O)O;XBDQKXXYIPTUBI-UHFFFAOYSA-N;74.08;0.48;1032;CHEMBL14021;EggPC;EBLM;25;;;;-1.46;https://doi.org/10.1007/BF01870132;BLM;0.034673685045253165
Butyric Acid;MM00634;CCCC(=O)O;FERIUCNNQQJTOY-UHFFFAOYSA-N;88.11;0.87;264;CHEMBL14227;EggPC;EBLM;25;;;;-1.02;https://doi.org/10.1007/BF01870140;BLM;0.09549925860214359
Ethanamine;MM00491;CCN;QUSNBJAOOMFDIB-UHFFFAOYSA-N;45.09;-0.04;6341;;EggPC;EBLM;25;;;;-0.92;https://doi.org/10.1007/BF01870142;BLM;0.12022644346174129
Ammonia;MM00445;N;QGZKDVFQNNGYKY-UHFFFAOYSA-N;17.03;0.16;222;;EggPC;EBLM;25;;;;-0.89;https://doi.org/10.1007/BF01870139;BLM;0.1288249551693134
Codeine;MM00470;COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314;OROGSEYTTFOCAN-DNJOTXNNSA-N;299.37;1.5;5284371;CHEMBL485;EggPC;EBLM;25;;;;-0.85;https://doi.org/10.1007/BF01870141;BLM;0.14125375446227545
Acetylsalicylic Acid;MM00080;CC(=O)Oc1ccccc1C(=O)O;BSYNRYMUTXBXSQ-UHFFFAOYSA-N;180.16;1.31;2244;CHEMBL25;EggPC;EBLM;25;;;;-0.82;Wolosin JM, Ginsburg H.: The permeation of organic acids through lecithin bilayers. Resemblance to diffusion in polymers. Biochim Biophys Acta, Volume 389 (1), 1975;BLM;0.15135612484362082
Alpha-Methoxy-p-Toluic Acid;MM00626;COCc1ccc(C(=O)O)cc1;OORFINRYBCDBEN-UHFFFAOYSA-N;166.18;1.53;308473;;EggPC;EBLM;25;;;;-0.46;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.3467368504525316
Benzoic Acid;MM00630;O=C(O)c1ccccc1;WPYMKLBDIGXBTP-UHFFFAOYSA-N;122.12;1.38;243;CHEMBL541;EggPC;EBLM;25;;;;-0.24;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.5754399373371569
Alpha-Chloro-p-Toluic Acid;MM00620;O=C(O)c1ccc(CCl)cc1;OITNBJHJJGMFBN-UHFFFAOYSA-N;170.6;2.12;74234;;EggPC;EBLM;25;;;;-0.19;Xiang TX, Anderson BD.: The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol, Volume 140 (2), 1994;BLM;0.6456542290346555
Salicylic Acid;MM00093;O=C(O)c1ccccc1O;YGSDEFSMJLZEOE-UHFFFAOYSA-N;138.12;1.09;338;CHEMBL424;EggPC;EBLM;25;;;;-0.11;https://doi.org/10.1007/BF01870134;BLM;0.7762471166286917
Formamide;MM00365;NC=O;ZHNUHDYFZUAESO-UHFFFAOYSA-N;45.04;-0.9;713;;EggPC;EBLM;25;;;;-4;https://doi.org/10.1007/BF01870129;BLM;0.0001
4-carboxymethylphenyl Acetyl_NHMe;MM01305;CNC(=O)Cc1ccc(C(=O)O)cc1;YPRZYKHZGFQSPK-UHFFFAOYSA-N;193.2;0.67;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-4.47;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000033884415613920276
4-carboxymethylphenyl Acetyl-Gly-NMe2;MM01304;CN(C)C(=O)CNC(=O)Cc1ccc(C(=O)O)cc1;GDAMBRWKLGWCQC-UHFFFAOYSA-N;264.28;0.13;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-5.8;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000001584893192461114
4-Methylphenylacetic Acid;MM00611;Cc1ccc(CC(=O)O)cc1;GXXXUZIRGXYDFP-UHFFFAOYSA-N;150.18;1.62;248474;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-0.15;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.7079457843841379
Alpha-Carbamoyl-methylhippuric Acid;MM00615;Cc1ccc(C(=O)NC(C(N)=O)C(=O)O)cc1;XJHVEOWGYHOARJ-UHFFFAOYSA-N;236.23;-0.34;54472514;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-8;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.00000001
Alpha-Carboxy-p-methylhippuric Acid;MM00617;Cc1ccc(C(=O)NC(C(=O)O)C(=O)O)cc1;UMFHYXBPSFCHSI-UHFFFAOYSA-N;237.21;0.26;17851005;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-6.77;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.00000016982436524617461
Alpha-Cyano-p-methylhippuric Acid;MM00621;Cc1ccc(C(=O)NC(C#N)C(=O)O)cc1;ALQYGLQIKVIMRP-UHFFFAOYSA-N;218.21;0.7;129821670;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-5.04;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000009120108393559096
Alpha-Hydroxy-p-methylhippuric Acid;MM00623;Cc1ccc(C(=O)NC(O)C(=O)O)cc1;AANXJMXSRIEOHT-UHFFFAOYSA-N;209.2;0.13;129821665;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-6.26;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0000005495408738576248
Alpha-Chloro-p-methylhippuric Acid;MM00619;Cc1ccc(C(=O)NC(Cl)C(=O)O)cc1;JYSJDCPCSAHBNY-UHFFFAOYSA-N;227.65;1.37;129821671;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-3.46;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0003467368504525317
Alpha-Methoxy-p-methylhippuric Acid;MM00625;COC(NC(=O)c1ccc(C)cc1)C(=O)O;KROOMEMGIODUJA-UHFFFAOYSA-N;223.23;0.78;129821666;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-4;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0001
Tol-Ala;MM00695;Cc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1;LUQFCOKRPYVJGV-QMMMGPOBSA-N;207.23;1.2;702949;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-2.64;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0022908676527677724
Tol-Ala-Ala;MM00696;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)O)cc1;FBAZKLTYPHRTPD-RGURZIINSA-N;278.31;0.7;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-4.96;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000010964781961431852
Tol-Ala-Ala-Ala;MM00697;Cc1ccc(C(=O)N[C@@H](C)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc1;AWXUDMFMJWEFLI-CXQJBGSLSA-N;349.39;0.21;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-7.02;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.00000009549925860214369
Tol-Gly;MM00698;Cc1ccc(C(=O)NCC(=O)O)cc1;NRSCPTLHWVWLLH-UHFFFAOYSA-N;193.2;0.81;97479;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-3.19;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0006456542290346556
Tol-Gly-Gly;MM00699;Cc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1;GFMIXHRADKOCKD-UHFFFAOYSA-N;250.25;-0.07;1612474;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-6.38;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0000004168693834703355
Tol-Gly-Gly-Gly;MM00700;Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1;OQIOHQJDADAQRO-UHFFFAOYSA-N;307.31;-0.96;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-8.77;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000000001698243652461746
Tol-Gly-Gly-Sar;MM00701;Cc1ccc(C(=O)NCC(=O)NCC(=O)N(C)CC(=O)O)cc1;GPOXNQMQXBXEJG-UHFFFAOYSA-N;321.33;-0.62;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-7.31;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000000048977881936844667
Tol-Gly-Sar;MM00702;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)O)cc1;LKGQGAPFEYAOCE-UHFFFAOYSA-N;264.28;0.27;43356167;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-4.72;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000019054607179632484
Tol-Gly-Sar-Gly;MM00703;Cc1ccc(C(=O)NCC(=O)N(C)CC(=O)NCC(=O)O)cc1;VDLFQRLCHVTMPD-UHFFFAOYSA-N;321.33;-0.62;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-7.32;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0000000478630092322638
Tol-Sar;MM00704;Cc1ccc(C(=O)N(C)CC(=O)O)cc1;WKEPQHRTXMIHLM-UHFFFAOYSA-N;207.23;1.15;16777360;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-2.82;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0015135612484362087
Tol-Sar-Gly;MM00705;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)O)cc1;JDZZMSKJRWYDMH-UHFFFAOYSA-N;264.28;0.27;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-5.49;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000003235936569296281
Tol-Sar-Gly-Gly;MM00706;Cc1ccc(C(=O)N(C)CC(=O)NCC(=O)NCC(=O)O)cc1;GQINUZIFINBVAM-UHFFFAOYSA-N;321.33;-0.62;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-7.85;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.000000014125375446227554
Tol-Sar-Sar-Gly;MM00707;Cc1ccc(C(=O)N(C)CC(=O)N(C)CC(=O)NCC(=O)O)cc1;GQJNIDFZAHXWIX-UHFFFAOYSA-N;335.36;-0.27;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-7.12;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.00000007585775750291836
4-carboxymethylphenyl Acetyl-NMe2;MM01306;CN(C)C(=O)Cc1ccc(C(=O)O)cc1;LJTQUFHONBMKSS-UHFFFAOYSA-N;207.23;1.02;;;DOPC:DOPA;ELIP;25;;LUV,DOPC:DOPA=96:4;;-3.48;Cao Y, Xiang TX, Anderson BD.: Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules. Mol Pharm, Volume 5 (3), 2008;BLM;0.0003311311214825911
Pentanamide;MM00403;CCCCC(N)=O;IPWFJLQDVFKJDU-UHFFFAOYSA-N;101.15;0.66;12298;;EggPC;ELIP;24;;;;-3.74;Poznansky M, Tong S, White PC, Milgram JM, Solomon AK.: Nonelectrolyte diffusion across lipid bilayer systems. J Gen Physiol, Volume 67 (1), 1976;BLM;0.00018197008586099826
Propanamide;MM00413;CCC(N)=O;QLNJFJADRCOGBJ-UHFFFAOYSA-N;73.1;-0.12;6578;CHEMBL1235716;EggPC;ELIP;24;;;;-4.21;Poznansky M, Tong S, White PC, Milgram JM, Solomon AK.: Nonelectrolyte diffusion across lipid bilayer systems. J Gen Physiol, Volume 67 (1), 1976;BLM;0.00006165950018614822
L-epinephrine;MM00644;CNCC(O)c1ccc(O)c(O)c1;UCTWMZQNUQWSLP-UHFFFAOYSA-N;183.21;0.35;5816;CHEMBL679;EggPC;ELIP;25;;;;-5.57;Bochain A, Estey L, Haronian G, Reale M, Rojas C, Cramer J.: Determination of catecholamine permeability coefficients for passive diffusion across phospholipid vesicle membranes. J Membr Biol, Volume 60 (1), 1981;BLM;0.0000026915348039269138
1-butanol;MM00340;CCCCO;LRHPLDYGYMQRHN-UHFFFAOYSA-N;74.12;0.78;263;CHEMBL14245;SOPC:SOPS;ELIP;25;;GUV,SOPC:SOPS=99.5:0.5;;-2.92;Ly HV, Longo ML.: The influence of short-chain alcohols on interfacial tension, mechanical properties, area/molecule, and permeability of fluid lipid bilayers. Biophys J, Volume 87 (2), 2004;BLM;0.001202264434617413
1-Propanol;MM00061;CCCO;BDERNNFJNOPAEC-UHFFFAOYSA-N;60.1;0.39;1031;CHEMBL14687;SOPC:SOPS;ELIP;25;;GUV,SOPC:SOPS=99.5:0.5;;-3.55;Ly HV, Longo ML.: The influence of short-chain alcohols on interfacial tension, mechanical properties, area/molecule, and permeability of fluid lipid bilayers. Biophys J, Volume 87 (2), 2004;BLM;0.0002818382931264455
Meso-erythritol;MM00068;OC[C@H](O)[C@H](O)CO;UNXHWFMMPAWVPI-ZXZARUISSA-N;122.12;-2.31;222285;CHEMBL349605;POPC:CHOL:DPPCA;ELIP;23;;LUV,POPC:CHOL:DPPCA=20:15:2;;-6.4;Sacerdote MG, Szostak JW.: Semipermeable lipid bilayers exhibit diastereoselectivity favoring ribose. Proc Natl Acad Sci U S A, Volume 102 (17), 2005;BLM;0.0000003981071705534969
