Compounds

Showing 401 through 500 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
401 EDJ-MED-611d11e7-4 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −8.45 ± 0.08 6.16 ± 0.06
402 PET-UNK-c5865d42-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CC4CCN4 −8.4 ± 0.2 6.2 ± 0.1
403 ALP-POS-d3acb8cc-4 molecule C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −8.4 ± 0.2 6.2 ± 0.1
404 EDJ-MED-6864a934-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O −8.4 ± 0.3 6.2 ± 0.2
405 MAK-UNK-ffc90da7-2 molecule c1ccc2c(c1)cncc2NC(=O)CC3CCCC(C3O)Cl −8.4 ± 0.1 6.15 ± 0.09
406 ADA-UCB-dc2b944c-15 molecule CC1(COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)C −8.4 ± 0.3 6.1 ± 0.2
407 ALF-EVA-650655fc-4 molecule CN1CCC(C1)CCN(c2cc(cc(c2)Cl)OC3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.1 6.15 ± 0.08
408 NAU-LAT-2fed8305-4 molecule c1ccc2c(c1)cncc2NC(=O)CN3CCC=C(C3)F −8.4 ± 0.2 6.1 ± 0.2
409 MIC-UNK-cdc2493e-23 molecule c1ccc2c(c1)cncc2NC(=O)N(CCn3cnnc3)c4cccc(c4)Cl −8.4 ± 0.3 6.1 ± 0.2
410 MIC-UNK-5a93dd5f-7 molecule CC(=O)N(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.4 ± 0.2 6.1 ± 0.1
411 MAT-POS-78e1d523-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCSc4c3cc(cc4)Cl −8.43 ± 0.07 6.14 ± 0.05
412 EDJ-MED-6864a934-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N −8.4 ± 0.4 6.1 ± 0.3
413 MIC-UNK-5a93dd5f-3 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC5CCCCC5C4 −8.4 ± 0.1 6.14 ± 0.10
414 ALP-POS-b3306dea-1 molecule Cc1nnc(s1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −8.4 ± 0.4 6.1 ± 0.3
415 ALP-UNI-3496895b-14 molecule Cc1cc(=O)n2c(n1)nc([nH]2)NC(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.4 ± 0.4 6.1 ± 0.3
416 MAT-POS-8a69d52e-2 molecule C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −8.42 ± 0.10 6.13 ± 0.07
417 NIR-THE-2069301b-1 molecule C=C(C(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl)F −8.4 ± 0.2 6.1 ± 0.1
418 MAT-POS-b5746674-101 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(C3)c4ccccc4 −8.4 ± 0.5 6.1 ± 0.3
419 KAD-UNI-8a629cb0-16 molecule CCN1CN(CC1=O)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.4 6.1 ± 0.3
420 VLA-UCB-50c39ae8-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC(=O)N5)Cl −8.4 ± 0.2 6.1 ± 0.1
421 BEN-BAS-c2bc0d80-7 molecule CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 −8.42 ± 0.09 6.13 ± 0.07
422 ALP-POS-02c6a514-32 molecule CC(C)(C)c1ccc(cc1)N(C(c2cncc3c2cccc3)C(=O)NCCc4cccc(c4)F)C(=O)c5ccco5 −8.42 ± 0.08 6.13 ± 0.06
423 ALP-UNI-3735e77e-2 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4Cl)Cl −8.41 ± 0.09 6.13 ± 0.07
424 MIC-UNK-0a05c952-2 molecule c1ccc2c(c1)cncc2N3C(CCC(C3=O)c4cccc(c4)Cl)C5CO5 −8.4 ± 0.2 6.1 ± 0.1
425 MAT-POS-dd3ad2b5-2 molecule CC(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −8.41 ± 0.09 6.12 ± 0.06
426 DAR-DIA-9e4459de-15 molecule c1cc2c(cc1NC(=O)CCC(=O)NC3=CC=CC4C3C(=O)N(C4=O)C5CCC(=O)NC5=O)cncc2NC(=O)C6CCOc7c6cc(cc7)Cl −8.4 ± 0.2 6.1 ± 0.1
427 PET-UNK-dd44aeb6-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)Cl −8.40 ± 0.10 6.12 ± 0.07
428 MAK-UNK-ffc90da7-3 molecule CC(C)OCC(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC −8.4 ± 0.3 6.1 ± 0.2
429 ED_-GRI-5b13fbe2-36 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCC(c5cn(nn5)CC6CC6)N −8.4 ± 0.4 6.1 ± 0.3
430 ED_-GRI-5b13fbe2-74 molecule CN1CCOC(C1)c2nccc(n2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.4 ± 0.3 6.1 ± 0.2
431 KAD-UNI-8a629cb0-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F −8.4 ± 0.4 6.1 ± 0.3
432 NIR-THE-d08c3b48-1 molecule CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3 −8.4 ± 0.2 6.1 ± 0.2
433 ED_-GRI-5b13fbe2-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(c5[nH]nnn5)N −8.4 ± 0.2 6.1 ± 0.2
434 MAT-POS-96f51285-1 molecule COc1ccc2cncc(c2c1)NC(=O)C3(CCOc4c3cc(cc4)Cl)OC −8.39 ± 0.08 6.11 ± 0.06
435 RAL-THA-e002e396-10 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CS(=O)(=O)N5CCNCC5 −8.4 ± 0.2 6.1 ± 0.1
436 RAL-THA-2d450e86-16 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F −8.39 ± 0.10 6.11 ± 0.07
437 MAT-POS-4223bc15-41 molecule Cn1cncc1C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −8.39 ± 0.08 6.11 ± 0.06
438 DAR-DIA-23e5a6a0-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(CC6)CN5)Cl −8.4 ± 0.5 6.1 ± 0.4
439 PET-UNK-4880b143-1 molecule CS(=O)(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.4 ± 0.4 6.1 ± 0.3
440 ALP-POS-c3a96089-4 molecule CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −8.38 ± 0.10 6.11 ± 0.07
441 MIC-UNK-50cce87d-8 molecule COc1cccc2c1c(cnc2)N3CCC(C3=O)c4cccc(c4)Cl −8.4 ± 0.2 6.1 ± 0.2
442 MIC-UNK-50cce87d-5 molecule c1cc(cc(c1)Cl)C2CCN(C2=O)c3cncc4c3c(ccc4)F −8.4 ± 0.4 6.1 ± 0.3
443 VLA-UCB-1dbca3b4-6 molecule c1ccc2c(c1)cncc2N3C(=O)CC(C3=O)c4cccc(c4)Cl −8.4 ± 0.3 6.1 ± 0.2
444 ALP-UNI-3496895b-9 molecule CN(C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −8.4 ± 0.3 6.1 ± 0.2
445 EDJ-MED-40433386-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCCN5CC(F)(F)F −8.4 ± 0.3 6.1 ± 0.2
446 MAT-POS-af71705c-1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccccn3 −8.4 ± 0.4 6.1 ± 0.3
447 ED_-GRI-5b13fbe2-49 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(CN)c5cn(nn5)CC6CC6 −8.4 ± 0.4 6.1 ± 0.3
448 DAR-DIA-0587064e-24 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCc5ccc(cc5Cl)F)Cl −8.4 ± 0.2 6.1 ± 0.1
449 DAR-DIA-0d514e7d-36 molecule CC1([C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C −8.4 ± 0.3 6.1 ± 0.2
450 JOH-UNI-ea72002d-4 molecule c1ccc2c(c1)cncc2C(C(=O)C3CCOc4c3cc(cc4)Cl)(N5C(=O)C=CC5=O)F −8.4 ± 0.3 6.1 ± 0.2
451 RAL-THA-1d44ff04-10 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)S(=O)(=O)N −8.4 ± 0.3 6.1 ± 0.2
452 LON-WEI-4d77710c-22 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccnc3 −8.4 ± 0.3 6.1 ± 0.2
453 LON-WEI-9739a092-10 molecule COc1c(cc(cn1)Br)Nc2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 −8.35 ± 0.08 6.08 ± 0.06
454 MAT-POS-a9372f04-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)c5cc(ccc5NC4=O)Cl −8.3 ± 0.1 6.1 ± 0.1
455 FRA-DIA-a1f3a927-1 molecule C=C(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.3 ± 0.3 6.1 ± 0.2
456 MAT-POS-c74bc7b3-1 molecule C[C@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −8.34 ± 0.10 6.08 ± 0.07
457 ADA-UCB-dc2b944c-18 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CC4CCOCC4 −8.3 ± 0.3 6.1 ± 0.2
458 MAT-POS-2492181e-2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCN3CCCC3 −8.3 ± 0.2 6.1 ± 0.2
459 MAT-POS-2492181e-12 molecule CCCN(CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C −8.3 ± 0.2 6.1 ± 0.1
460 DAR-DIA-0d514e7d-32 molecule c1ccc2c(c1)cncc2NC(=O)C3C4CC4COC5C3C=C(C=C5)Cl −8.33 ± 0.10 6.07 ± 0.07
461 MIC-UNK-5a93dd5f-6 molecule CC(=O)N(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.3 ± 0.3 6.1 ± 0.2
462 RAL-THA-6e4c80cf-1 molecule COC(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −8.32 ± 0.08 6.06 ± 0.06
463 MAK-UNK-8be7dca9-5 molecule c1cc2c(cc1CN)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −8.3 ± 0.2 6.1 ± 0.2
464 MIC-UNK-02d7a284-1 molecule CC(=O)N1CCC2(CC1)CN(CC(=O)N2c3cccc(c3)Cl)C(=O)c4cncc5c4cccc5 −8.3 ± 0.2 6.1 ± 0.1
465 KAD-UNI-877d7bed-17 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCC(=O)NC5(CCC5)C#N)Cl −8.3 ± 0.2 6.1 ± 0.1
466 MIC-UNK-cdc2493e-14 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(C4)N5CCCCC5 −8.3 ± 0.2 6.1 ± 0.2
467 JAG-UCB-706446eb-2 molecule CCCNC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.3 ± 0.4 6.1 ± 0.3
468 DAR-DIA-eace69ff-19 molecule CCc1cc2c(cncc2c(c1)OC3CCCCC3)CN(C)C −8.3 ± 0.2 6.1 ± 0.1
469 DAR-DIA-f6ee7aeb-5 molecule CCCOc1cc(cc(c1)Cl)C2CC(=O)N(CC2c3c[nH]c(=O)[nH]c3=O)c4cncc5c4cccc5 −8.3 ± 0.1 6.05 ± 0.10
470 MAT-POS-4223bc15-24 molecule CN(C)C(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −8.30 ± 0.09 6.05 ± 0.07
471 RUB-POS-1325a9ea-4 molecule Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −8.30 ± 0.09 6.05 ± 0.07
472 EDJ-MED-6d9ff7d0-9 molecule CS(=O)(=O)CCN[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.3 ± 0.2 6.0 ± 0.1
473 JOH-UNI-6e27fddc-4 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=C/c3cncc4c3cccc4)/F −8.3 ± 0.3 6.0 ± 0.2
474 EDJ-MED-1b5395f9-3 molecule COc1ccc2cncc(c2c1)NC(=O)[C@H]3CN(Cc4c3cc(c(c4)Cl)Cl)S(=O)(=O)C −8.3 ± 0.3 6.0 ± 0.2
475 LON-WEI-4d77710c-18 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC −8.3 ± 0.2 6.0 ± 0.2
476 DAR-DIA-0d514e7d-30 molecule C[C@@]1(c2cc(ccc2OCC1(C)C)Cl)C(=O)Nc3cncc4c3cccc4 −8.3 ± 0.2 6.0 ± 0.1
477 EDJ-MED-40433386-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N −8.3 ± 0.4 6.0 ± 0.3
478 ED_-GRI-5b13fbe2-20 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5CNC[C@@H](O5)CO −8.3 ± 0.3 6.0 ± 0.3
479 EDJ-MED-fcba3f31-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CCC(=O)N5 −8.3 ± 0.4 6.0 ± 0.3
480 EDG-MED-ba1ac7b9-14 molecule CN1CCN(CC1C#N)C(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.3 ± 0.3 6.0 ± 0.2
481 NIR-WEI-acbd6416-2 molecule C=C(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4)Cl −8.3 ± 0.2 6.0 ± 0.2
482 CHO-MSK-a31cca77-2 molecule Cn1cnnc1NC(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.3 ± 0.3 6.0 ± 0.2
483 ED_-GRI-5b13fbe2-58 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc(nn5)C6CCCN6 −8.3 ± 0.4 6.0 ± 0.3
484 MAT-POS-3b97339c-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)N −8.28 ± 0.08 6.03 ± 0.05
485 ED_-GRI-5b13fbe2-27 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc(cn5)CN6CCNCC6 −8.3 ± 0.3 6.0 ± 0.2
486 PET-UNK-a17c93d1-1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)OCC4CCCCC4 −8.3 ± 0.3 6.0 ± 0.2
487 VLA-UCB-34f3ed0c-18 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)N6CCNCC6 −8.3 ± 0.3 6.0 ± 0.2
488 LON-WEI-4d77710c-17 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl −8.3 ± 0.1 6.02 ± 0.09
489 VLA-UCB-50c39ae8-7 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.27 ± 0.09 6.02 ± 0.07
490 EDJ-MED-009f762b-5 molecule CN(C)C(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −8.3 ± 0.1 6.0 ± 0.1
491 VLA-UCB-34f3ed0c-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5cc[nH]n5 −8.3 ± 0.3 6.0 ± 0.2
492 NIR-THE-47736cde-2 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl −8.3 ± 0.1 6.02 ± 0.08
493 MIC-UNK-c5a20098-3 molecule c1ccc2c(c1)cncc2C(=O)C(CC3CN(C3)c4cccc(c4)Cl)(F)F −8.3 ± 0.4 6.0 ± 0.3
494 RAL-THA-1d44ff04-3 molecule CC(=O)NCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −8.3 ± 0.6 6.0 ± 0.4
495 MAT-POS-54c4bf04-2 molecule COc1ccc(cc1OCCNC(=O)c2cncc3c2cccc3)Cl −8.3 ± 0.4 6.0 ± 0.3
496 MAT-POS-61f37a1a-2 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O −8.26 ± 0.06 6.02 ± 0.05
497 ALP-POS-fe871b40-16 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(=O)Nc4c3cc(c(c4)Cl)Cl −8.26 ± 0.09 6.02 ± 0.06
498 ALP-UNI-8e43a71e-5 molecule CC1CN(CCC1NC(=O)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −8.3 ± 0.1 6.0 ± 0.1
499 EDJ-MED-40433386-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]56CCO[C@H]5CCOC6 −8.3 ± 0.3 6.0 ± 0.2
500 ALP-UNI-76695c4f-8 molecule CN(C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −8.3 ± 0.3 6.0 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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