Compounds

Showing 1401 through 1500 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
1401 MAT-POS-1f3f1a6f-5 molecule c1ccc2c(c1)cncc2N3C(=O)C(NC3=O)c4ccc(c(c4)Cl)Cl −6.67 ± 0.07 4.86 ± 0.05
1402 RAL-THA-e002e396-7 molecule CN(C)S(=O)(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.7 ± 0.2 4.9 ± 0.1
1403 KAD-UNI-877d7bed-13 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCC(=O)c5ccc(cc5)S(=O)(=O)N)Cl −6.7 ± 0.2 4.9 ± 0.1
1404 MAT-POS-e6dd326d-10 molecule COC(=O)CNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.7 ± 0.2 4.9 ± 0.1
1405 MAT-POS-de59a476-1 molecule c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)O −6.7 ± 0.4 4.9 ± 0.3
1406 RAL-THA-2d450e86-1 molecule c1ccc(cc1)CC(=O)Nc2cncc3c2cccc3 −6.66 ± 0.10 4.85 ± 0.07
1407 MAT-POS-e9e99895-8 molecule Cc1nc2n(n1)CC(CC2)C(=O)NC(C)(c3ccc(c(c3)Cl)Cl)C(=O)Nc4cncc5c4cccc5 −6.65 ± 0.06 4.85 ± 0.04
1408 MAK-UNK-ffc90da7-1 molecule CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.7 ± 0.1 4.85 ± 0.08
1409 PET-UNK-6c2be958-1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −6.7 ± 0.2 4.8 ± 0.1
1410 EDJ-MED-946e547c-1 molecule COC1(CCNc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −6.7 ± 0.2 4.8 ± 0.1
1411 ALP-POS-fe871b40-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4C#N)Cl −6.7 ± 0.2 4.8 ± 0.1
1412 EDG-MED-90036822-107 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(c[nH]5)F −6.6 ± 0.4 4.8 ± 0.3
1413 ALP-UNI-0676e700-16 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5C[C@H]6CC[C@@H](C5)S6(=O)=O −6.6 ± 0.3 4.8 ± 0.2
1414 EDG-MED-ba1ac7b9-32 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)C6CCOCC6 −6.6 ± 0.1 4.84 ± 0.08
1415 VLA-UNK-9a7dc93f-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(c(c4F)F)Cl −6.6 ± 0.2 4.8 ± 0.1
1416 DAR-DIA-0d514e7d-11 molecule C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)C#N −6.6 ± 0.2 4.8 ± 0.1
1417 MIC-UNK-cdc2493e-9 molecule CC(=O)NC1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.6 ± 0.3 4.8 ± 0.2
1418 EDG-MED-4c68219f-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCN5CC6(C5)COC6 −6.6 ± 0.5 4.8 ± 0.4
1419 ED_-GRI-5b13fbe2-60 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc6c(n5)CCC(C6)N −6.6 ± 0.5 4.8 ± 0.4
1420 RAL-THA-8416115c-14 molecule c1ccc2c(c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5cnn[nH]5 −6.6 ± 0.3 4.8 ± 0.2
1421 ALF-EVA-07677224-9 molecule CC1(CNC1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −6.6 ± 0.3 4.8 ± 0.2
1422 ALP-POS-7c6e02c7-2 molecule CNC(=O)Nc1ccc(nc1)N(Cc2ccc(c(c2)Cl)Cl)C(=O)Cc3cncc4c3cccc4 −6.6 ± 0.1 4.84 ± 0.08
1423 RAL-THA-2d450e86-35 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)F −6.6 ± 0.4 4.8 ± 0.3
1424 MAT-POS-4223bc15-19 molecule COC(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −6.6 ± 0.2 4.8 ± 0.1
1425 ALP-UNI-dbb9503d-2 molecule COC1(CCCN(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl −6.6 ± 0.2 4.8 ± 0.1
1426 MAK-UNK-83e0a0b4-3 molecule c1ccc2c(c1)cncc2N(CCNC3CNC3)C(=O)C4CCOc5c4cc(cc5)Cl −6.6 ± 0.3 4.8 ± 0.2
1427 ED_-GRI-5b13fbe2-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cn(nn5)CC6CNCCO6 −6.6 ± 0.3 4.8 ± 0.2
1428 EDG-MED-90036822-76 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)[C@H]5C[C@@](C5)(F)CO)cc1 −6.6 ± 0.4 4.8 ± 0.3
1429 DAR-DIA-f6ee7aeb-3 molecule CCCOc1cc(cc(c1)Cl)C2CC(=O)N(CC2c3ccccc3C#N)c4cncc5c4cccc5 −6.6 ± 0.2 4.8 ± 0.1
1430 MAT-POS-e9e99895-5 molecule CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)c4cc5n(n4)CCO5 −6.63 ± 0.10 4.83 ± 0.07
1431 EDJ-MED-37aac4bd-1 molecule COC1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.6 ± 0.1 4.8 ± 0.1
1432 JOH-UNI-21fd6073-2 molecule c1ccc(cc1)S(=O)(=O)N(CC#N)C(=O)CCN(c2cncc3c2cccc3)C(=O)C4COc5c4cc(cc5)Cl −6.6 ± 0.1 4.83 ± 0.09
1433 VLA-UNK-9a7dc93f-7 molecule COC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.6 ± 0.2 4.8 ± 0.1
1434 EDG-MED-4c68219f-12 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)O −6.6 ± 0.2 4.8 ± 0.2
1435 EDJ-MED-009f762b-1 molecule Cn1ccc(n1)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −6.6 ± 0.2 4.8 ± 0.1
1436 MAT-POS-4223bc15-9 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CCCC5O −6.62 ± 0.08 4.82 ± 0.06
1437 MAT-POS-bb423b95-8 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)O −6.6 ± 0.4 4.8 ± 0.3
1438 MAT-POS-2492181e-4 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −6.6 ± 0.4 4.8 ± 0.3
1439 VLA-UCB-50c39ae8-4 molecule CC(=O)N1CCN(CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −6.6 ± 0.4 4.8 ± 0.3
1440 VLA-UCB-05e51b3f-4 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl −6.6 ± 0.3 4.8 ± 0.2
1441 MAT-POS-e9e99895-13 molecule CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCN(C4)C −6.61 ± 0.06 4.82 ± 0.04
1442 EDG-MED-90036822-96 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCC(CCF)N −6.6 ± 0.3 4.8 ± 0.3
1443 EDJ-MED-6d9ff7d0-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NCCc5ccn[nH]5 −6.6 ± 0.2 4.8 ± 0.1
1444 BEN-DND-a02b439d-3 molecule COCCN1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)Cl −6.6 ± 0.1 4.81 ± 0.10
1445 KAD-UNI-b13decd3-1 molecule Cn1cc(cn1)N2CCC(C2)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.60 ± 0.07 4.81 ± 0.05
1446 ALP-POS-fe871b40-9 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)F)Cl −6.6 ± 0.2 4.8 ± 0.1
1447 KAD-UNI-cb0f2bbc-17 molecule Cc1c(c(n(n1)C)N2CCOCC2)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.6 ± 0.2 4.8 ± 0.1
1448 FRA-DIA-13af2da5-2 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.6 ± 0.5 4.8 ± 0.3
1449 MAT-POS-e9e99895-11 molecule CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC −6.60 ± 0.10 4.81 ± 0.07
1450 MAT-POS-2492181e-1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −6.6 ± 0.3 4.8 ± 0.2
1451 ED_-GRI-5b13fbe2-34 molecule CN(CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)CC(C(=O)N)(F)F −6.6 ± 0.5 4.8 ± 0.3
1452 RAL-THA-58fba2bc-2 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OCC(=O)O −6.6 ± 0.3 4.8 ± 0.2
1453 BEN-DND-f2e727cd-4 molecule c1ccc2c(c1)cncc2NC(=O)C3COCc4c3cc(cc4)Cl −6.59 ± 0.09 4.80 ± 0.06
1454 KAD-UNI-80f122c8-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N −6.59 ± 0.10 4.80 ± 0.07
1455 RAL-THA-2d450e86-23 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)F −6.59 ± 0.10 4.80 ± 0.07
1456 PET-UNK-1320d94d-1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.6 ± 0.2 4.8 ± 0.1
1457 NAU-LAT-4ce8bf23-2 molecule c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl −6.6 ± 0.4 4.8 ± 0.3
1458 DAR-DIA-0cde14eb-51 molecule c1ccc2c(c1)cncc2NC(=O)Nc3cccc(c3)C4(CC4)Cl −6.6 ± 0.2 4.8 ± 0.2
1459 MAT-POS-24589f88-8 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCc5ccc(nc5)n6ccc(n6)C(=O)N −6.58 ± 0.06 4.79 ± 0.05
1460 LON-WEI-4d77710c-46 molecule CCOC(=O)N1CCC(CC1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.6 ± 0.3 4.8 ± 0.2
1461 EDJ-MED-1b5395f9-1 molecule COc1ccc2cncc(c2c1)NC(=O)C3CN(Cc4c3cc(c(c4)Cl)Cl)S(=O)(=O)C −6.6 ± 0.1 4.79 ± 0.10
1462 MAT-POS-8e4737f4-1 molecule C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.58 ± 0.09 4.79 ± 0.07
1463 ALP-POS-347519b5-2 molecule COC1(CN(CC2C1C3CCC2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 −6.58 ± 0.08 4.79 ± 0.06
1464 EDG-MED-90036822-99 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C(C5CCC5)O)F −6.6 ± 0.2 4.8 ± 0.2
1465 MIC-UNK-ea4eb352-5 molecule COC1(CCS(=O)(=O)c2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.6 ± 0.2 4.8 ± 0.1
1466 EDJ-MED-424a8a89-1 molecule COCCNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.6 ± 0.1 4.8 ± 0.1
1467 EDG-MED-5d232de5-3 molecule CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.57 ± 0.10 4.79 ± 0.07
1468 MAR-UCB-6ab2ec87-5 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3COc4c3cc(cc4)Cl −6.6 ± 0.5 4.8 ± 0.4
1469 EDJ-MED-e4b030d8-3 molecule C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −6.57 ± 0.10 4.78 ± 0.07
1470 ALP-POS-c3a96089-3 molecule CC(=O)Nc1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −6.6 ± 0.3 4.8 ± 0.2
1471 RAL-THA-eb6cb89c-1 molecule c1ccc2c(c1)cncc2NC(=O)C34CCC(O3)c5c4cccc5 −6.6 ± 0.2 4.8 ± 0.1
1472 EDG-MED-ba1ac7b9-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC5C(=O)N −6.6 ± 0.2 4.8 ± 0.2
1473 BEN-DND-a02b439d-11 molecule CN1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C)Cl)Cl −6.6 ± 0.1 4.8 ± 0.1
1474 EDG-MED-4c68219f-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5[nH]nnn5 −6.6 ± 0.3 4.8 ± 0.2
1475 MAT-POS-f9802937-4 molecule CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.56 ± 0.09 4.78 ± 0.07
1476 JAG-UCB-f37eaa14-4 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(c5c4cc(cc5)Cl)CCNC6CC6 −6.6 ± 0.2 4.8 ± 0.1
1477 KAD-UNI-b13decd3-9 molecule CS(=O)(=O)c1ccc(c(c1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −6.6 ± 0.4 4.8 ± 0.3
1478 MAT-POS-43c25e9b-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Cl −6.5 ± 0.5 4.8 ± 0.4
1479 EDJ-MED-cf4b0d25-1 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 −6.55 ± 0.09 4.77 ± 0.07
1480 KAD-UNI-877d7bed-2 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCCOc5ccc(cc5)S(=O)(=O)N)Cl −6.5 ± 0.1 4.77 ± 0.08
1481 ALP-POS-e6e0c683-4 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CS(=O)(=O)Cc4c3cc(cc4)Cl −6.5 ± 0.3 4.8 ± 0.2
1482 MAT-POS-8293a91a-4 molecule CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.5 ± 0.2 4.8 ± 0.1
1483 EDJ-MED-93390d0c-1 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCS(=O)(=O)c4c3cc(cc4)Cl −6.5 ± 0.2 4.8 ± 0.2
1484 KAD-UNI-8a629cb0-1 molecule CS(=O)(=O)N1CC[C@H](C1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.5 ± 0.4 4.8 ± 0.3
1485 PET-UNK-5d7c542f-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCS(=O)(=O)N −6.5 ± 0.2 4.8 ± 0.1
1486 ALP-UNI-0676e700-22 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnc6cc[nH]n6c5=O −6.5 ± 0.3 4.8 ± 0.2
1487 LON-WEI-4d77710c-44 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccco3 −6.53 ± 0.08 4.76 ± 0.06
1488 ALP-POS-25b4df59-1 molecule Cc1ccc(cc1)N(Cc2cc[nH]n2)C(=O)Cc3cncc4c3cccc4 −6.5 ± 0.4 4.8 ± 0.3
1489 MAT-POS-e6dd326d-11 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCC(=O)O −6.5 ± 0.3 4.8 ± 0.2
1490 MAT-POS-78e1d523-2 molecule CNC(=O)C1(CCOc2c1cc(cc2)Cl)CC(=O)Nc3cncc4c3cccc4 −6.52 ± 0.07 4.75 ± 0.05
1491 MAT-POS-61f37a1a-8 molecule Cc1c(c(n(n1)C)N2CCOCC2)CNCC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.52 ± 0.09 4.75 ± 0.06
1492 MIC-UNK-25b9c114-2 molecule c1ccc2c(c1)cncc2C(=O)N3CC(=O)N(CC3CNS(=O)(=O)N)c4cccc(c4)Cl −6.5 ± 0.2 4.8 ± 0.1
1493 JAG-UCB-706446eb-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)Cc5cccc(c5)CN −6.5 ± 0.3 4.8 ± 0.2
1494 JOH-UNI-6e27fddc-5 molecule Cc1cccc2c1c(cnc2)N/C(=N/CC(F)(F)F)/[C@@]3(CCOc4c3cc(cc4)Cl)OC −6.5 ± 0.1 4.75 ± 0.09
1495 UNK-UNK-2ede4078-78 molecule c1ccc2c(c1)cncc2N3CCN(CC3)c4ccc(cc4[N+](=O)[O-])C#N −6.5 ± 0.2 4.8 ± 0.1
1496 VLA-UNK-a5257d84-1 molecule CO[C@]1(COc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −6.5 ± 0.2 4.7 ± 0.1
1497 DAR-DIA-b4e9dd8d-1 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl −6.5 ± 0.2 4.7 ± 0.2
1498 ALP-POS-fe871b40-6 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(cn4)Cl −6.5 ± 0.4 4.7 ± 0.3
1499 KAD-UNI-cb0f2bbc-20 molecule Cn1cc(cn1)N2CCC(C2)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.5 ± 0.1 4.75 ± 0.10
1500 JOH-UNI-21fd6073-1 molecule c1ccc(cc1)S(=O)(=O)N(CC#N)C(=O)CN(c2cncc3c2cccc3)C(=O)C4COc5c4cc(cc5)Cl −6.5 ± 0.1 4.75 ± 0.09
Last updated 2021-06-04T18:13:56.580002+00:00
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