Drug_ID stringlengths 7 13 | Drug stringlengths 12 270 | Y float64 -1.5 4.5 |
|---|---|---|
CHEMBL596271 | Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21 | 3.54 |
CHEMBL1951080 | COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CSCC(=O)O | -1.18 |
CHEMBL1771 | COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | 3.69 |
CHEMBL317462 | OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2 | 3.14 |
CHEMBL1940306 | CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 | 1.51 |
CHEMBL578201 | Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1 | 2.61 |
CHEMBL2153181 | CCCSc1ncccc1C(=O)N1CCCC1c1ccncc1 | 1.95 |
CHEMBL93884 | Nc1ccc(-c2nc3ccc(O)cc3s2)cc1 | 3.2 |
CHEMBL2165055 | CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2 | 0.32 |
CHEMBL322479 | CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12 | 2.92 |
CHEMBL2036736 | O=C(Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1 | 1.92 |
CHEMBL2179291 | COc1ccc(Oc2cccc(CN3CCCC(n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1 | 3.17 |
CHEMBL641 | CNCC[C@@H](Oc1ccccc1C)c1ccccc1 | 1.2 |
CHEMBL1289785 | O=C(CCCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1 | 3.93 |
CHEMBL528217 | c1ccc(-c2cc(NCCCCCCCCNc3cc(-c4ccccc4)nc4ccccc34)c3ccccc3n2)cc1 | 2.27 |
CHEMBL2177621 | CSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 | 1.2 |
CHEMBL2010845 | CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F | 3.3 |
CHEMBL1796293 | N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1 | 2.57 |
CHEMBL1557436 | CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12 | 3.62 |
CHEMBL2031236 | Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O | 2.06 |
CHEMBL2087849 | Cn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | 4.33 |
CHEMBL1235773 | COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1 | 2.55 |
CHEMBL168899 | O=C1Nc2ccccc2B(O)N1c1ccccc1 | 1.4 |
CHEMBL517 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | -0.54 |
CHEMBL578288 | N#CN=C(N)c1sc(Nc2ccccc2)nc1N | 2.91 |
CHEMBL1550278 | CC(Nc1ncnc2ccccc12)c1ccccc1 | 3.4 |
CHEMBL1096 | CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 | 1.1 |
CHEMBL1807822 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1 | 2.28 |
CHEMBL1310086 | COc1ccccc1Cn1c(C)nc2ccccc21 | 3.47 |
CHEMBL373364 | O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1 | 3 |
CHEMBL2059196 | CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)O)c3)cnc2[nH]1 | -0.99 |
CHEMBL1934414 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 | 2 |
CHEMBL1415894 | c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1 | 3.8 |
CHEMBL1916269 | CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(C)cc1 | 0.36 |
CHEMBL12980 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1 | 1.19 |
CHEMBL1412343 | Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1 | 2.7 |
CHEMBL453862 | Cc1ncc(-c2nc(Nc3ccc(C(=O)N(C)C)cc3)ncc2F)n1C(C)C | 2.77 |
CHEMBL479445 | COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)C | 1.91 |
CHEMBL2152917 | CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1 | 3.4 |
CHEMBL299672 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1 | 3.13 |
CHEMBL1682820 | O=C1CCOc2cc(COc3ccccc3)ccc21 | 3 |
CHEMBL1652588 | C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | 3.16 |
CHEMBL235392 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl | 1.55 |
CHEMBL62193 | COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 | 0.2 |
CHEMBL1650698 | C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1 | 2.47 |
CHEMBL2062583 | CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO | 2.48 |
CHEMBL4 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | -0.45 |
CHEMBL492234 | COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)c(=O)sn3C)c1 | 2.6 |
CHEMBL131921 | COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 | 3.5 |
CHEMBL21731 | CNCCCC12CCC(c3ccccc31)c1ccccc12 | 0.89 |
CHEMBL133501 | O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 | 2.01 |
CHEMBL2087854 | C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O | 3.59 |
CHEMBL1689126 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccccc1 | 0.18 |
CHEMBL1650728 | COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1 | 2.6 |
CHEMBL2178942 | Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)c(F)c2)nc1C(N)=O | 1.3 |
CHEMBL143305 | Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 | 3.72 |
CHEMBL2326481 | CN(C)C(=O)c1ccc(CN2CCc3cc4nc(N)sc4cc3CC2)cc1 | 1.72 |
CHEMBL1852688 | CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 | 3.7 |
CHEMBL381098 | CCSc1c(Cc2ccccc2C(F)(F)F)sc2c1c(=O)n(C)c(=O)n2CC(C)C | 4.49 |
CHEMBL284275 | COc1ccc(Cc2c(N)n[nH]c2N)cc1 | 0.2 |
CHEMBL2331746 | Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O | 1.49 |
CHEMBL1712280 | c1ccc(N2CC3COc4ccccc4C3=N2)cc1 | 4.28 |
CHEMBL1184060 | CC(C)CC(c1ccncc1)n1[nH]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O | 1.64 |
CHEMBL1502799 | FC(F)c1nc2ccccc2[nH]1 | 2.02 |
CHEMBL480445 | COc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 | 2.18 |
CHEMBL1392670 | O=C(Oc1ccccc1O)c1cccc2ccccc12 | 4.4 |
CHEMBL1455477 | COc1ccccc1CNc1cc(C)ccn1 | 3.28 |
CHEMBL1617016 | Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2 | 3.12 |
CHEMBL2207600 | COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O | 0.06 |
CHEMBL244213 | O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1 | 2.49 |
CHEMBL404957 | CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2ccc(F)cc2)o1 | 1.11 |
CHEMBL520252 | Cc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cc1C(=O)Nc1cccnc1 | 2.81 |
CHEMBL190747 | COc1ccc(OC)c(CNC(=O)c2cccnc2Oc2ccccc2)c1 | 3.52 |
CHEMBL1079175 | NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1 | 2.5 |
CHEMBL1499868 | CC(c1ccccc1)C(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | 4.48 |
CHEMBL1824042 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | 1.33 |
CHEMBL2158827 | O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | 1.83 |
CHEMBL1962631 | N=C(N)NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N | -0.56 |
CHEMBL470915 | N#Cc1nc(NC2CC3CCC2C3)c(N)c(N2CCOCC2)n1 | 3.53 |
CHEMBL598194 | NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 2.88 |
CHEMBL2178954 | Cc1ncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O | 1 |
CHEMBL373250 | Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C | 2.4 |
CHEMBL1169388 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1.89 |
CHEMBL2171046 | Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)cc4Cl)CC3)CC2)cc1 | 1.52 |
CHEMBL2178950 | Cc1ncc(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](C(=O)O)CC2)cc1 | 0.22 |
CHEMBL2178393 | Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 | 2 |
CHEMBL1373079 | COc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1 | 2.71 |
CHEMBL257600 | Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 | 3.67 |
CHEMBL1362558 | Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O | 0.87 |
CHEMBL2059861 | Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | 2.83 |
CHEMBL1086580 | Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 3.07 |
CHEMBL1290331 | O=C(COCc1cscn1)N1CCN(c2ccc(Cl)cc2Cl)CC1 | 3.07 |
CHEMBL1909734 | Clc1ccccc1-c1cnn[nH]1 | 2.68 |
CHEMBL1831079 | NC(=O)Nc1cc(-c2cccc(O)c2)sc1C(N)=O | 2.21 |
CHEMBL437 | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | -0.37 |
CHEMBL272105 | COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O | 2.49 |
CHEMBL205245 | Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C | 1.61 |
CHEMBL2070946 | N#Cc1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1 | 1.2 |
CHEMBL443320 | Cc1ccc(NC(=N)N)cc1C | -1.34 |
CHEMBL1779497 | O=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | 1.26 |
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