| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 401 | EDG-MED-0da5ad92-17 |
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 402 | PET-UNK-f92d7c0c-7 |
|
CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 403 | EDG-MED-0da5ad92-16 |
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl | −5.3 ± 0.1 | 3.90 ± 0.08 |
| 404 | BAR-COM-ebf5acce-7 |
|
Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl | −5.3 ± 0.2 | 3.9 ± 0.1 |
| 405 | JOH-UNI-ee5ed7c8-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −5.3 ± 0.1 | 3.88 ± 0.08 |
| 406 | MAK-UNK-f203cb68-1 |
|
Cc1ccncc1NC(=O)C(Cc2ccncc2NC(=O)C)c3cccc(c3)Cl | −5.3 ± 0.2 | 3.9 ± 0.1 |
| 407 | JAN-GHE-83b26c96-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C | −5.3 ± 0.1 | 3.9 ± 0.1 |
| 408 | PET-UNK-158bee2a-3 |
|
Cc1cnsc1NC(=O)Cc2cccc(c2)Cl | −5.3 ± 0.1 | 3.86 ± 0.09 |
| 409 | MIC-UNK-5a93dd5f-6 |
|
CC(=O)N(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.3 ± 0.2 | 3.8 ± 0.1 |
| 410 | MAK-UNK-f203cb68-14 |
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)C(C)C(=O)Nc3cnccc3C | −5.3 ± 0.3 | 3.8 ± 0.2 |
| 411 | ALP-POS-90e38439-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.3 ± 0.1 | 3.8 ± 0.1 |
| 412 | EDG-MED-0da5ad92-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 | −5.24 ± 0.08 | 3.82 ± 0.06 |
| 413 | MAT-POS-bb423b95-3 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −5.2 ± 0.1 | 3.8 ± 0.1 |
| 414 | MIC-UNK-8373f97b-4 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCCC3NC2=O | −5.20 ± 0.07 | 3.79 ± 0.05 |
| 415 | PET-UNK-f92d7c0c-8 |
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 416 | NAU-LAT-e1818702-7 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −5.1 ± 0.1 | 3.7 ± 0.1 |
| 417 | JAG-UCB-a3ef7265-17 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −5.1 ± 0.1 | 3.7 ± 0.1 |
| 418 | MIC-UNK-42806bd5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.1 ± 0.1 | 3.68 ± 0.08 |
| 419 | JOH-UNI-6fede743-3 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.6 ± 0.1 |
| 420 | EDJ-MED-c8e7a002-6 |
|
Cc1c2c([nH]nc2NC(=O)Cc3cccc(c3)Cl)n(n1)C | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 421 | PET-UNK-ac320b15-4 |
|
c1cc(cc(c1)Cl)[C@@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 | −5.0 ± 0.2 | 3.6 ± 0.2 |
| 422 | EDJ-MED-49816e9b-5 |
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 423 | MIC-UNK-d935700b-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 | −5.0 ± 0.1 | 3.6 ± 0.1 |
| 424 | MAK-UNK-f203cb68-20 |
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)C(C)c3cccc(c3)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 425 | RUB-POS-1325a9ea-22 |
|
c1ccc2c(c1)C(=NC2=O)NC(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.6 ± 0.1 |
| 426 | DAR-DIA-56cf811e-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C | −4.9 ± 0.2 | 3.5 ± 0.1 |
| 427 | ADA-UNI-f8e79267-7 |
|
CS(=O)(=O)NCCOC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −4.9 ± 0.3 | 3.5 ± 0.2 |
| 428 | RUB-POS-1325a9ea-23 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 429 | ALP-POS-90e38439-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −4.8 ± 0.1 | 3.52 ± 0.09 |
| 430 | MAK-UNK-f203cb68-9 |
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 431 | MAK-UNK-ffc90da7-3 |
|
CC(C)OCC(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 432 | BAR-COM-ebf5acce-10 |
|
Cc1ccncc1N(CC[C@H](CO)N)C(=O)Cc2cccc(c2)Cl | −4.8 ± 0.3 | 3.5 ± 0.2 |
| 433 | MIC-UNK-5a93dd5f-8 |
|
CN(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −4.8 ± 0.3 | 3.5 ± 0.2 |
| 434 | ALP-POS-8b8a49e1-7 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCC(=O)C2 | −4.8 ± 0.1 | 3.50 ± 0.09 |
| 435 | BRU-CON-67e07230-1 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 | −4.80 ± 0.10 | 3.50 ± 0.07 |
| 436 | EDJ-MED-c8e7a002-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 437 | MIC-UNK-5a93dd5f-10 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 438 | NAU-LAT-a5c7d7cb-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 439 | JAG-UCB-a3ef7265-5 |
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl | −4.8 ± 0.1 | 3.46 ± 0.09 |
| 440 | NAU-LAT-4ce8bf23-2 |
|
c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.2 |
| 441 | VLA-UCB-1dbca3b4-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 442 | JIN-POS-6dc588a4-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 | −4.7 ± 0.1 | 3.43 ± 0.09 |
| 443 | BAR-COM-ebf5acce-3 |
|
CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 444 | EDJ-MED-6e43a462-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)Cl | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 445 | EDJ-MED-c8e7a002-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)n[nH]2 | −4.7 ± 0.1 | 3.39 ± 0.09 |
| 446 | DAR-DIA-076fb6ea-14 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN3CCCCC3 | −4.6 ± 0.3 | 3.4 ± 0.2 |
| 447 | EDJ-MED-6e43a462-1 |
|
COc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −4.6 ± 0.2 | 3.4 ± 0.2 |
| 448 | RUB-POS-1325a9ea-19 |
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −4.5 ± 0.1 | 3.31 ± 0.09 |
| 449 | MAT-POS-0bc33984-1 |
|
CC1CCNC(=O)C1NC(=O)Cc2cccc(c2)Cl | −4.53 ± 0.05 | 3.30 ± 0.03 |
| 450 | VLA-UCB-05e51b3f-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)CN3CCN(CC3)C(=O)C | −4.5 ± 0.3 | 3.3 ± 0.2 |
| 451 | VLA-UCB-05e51b3f-2 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 452 | ADA-UNI-f8e79267-8 |
|
CS(=O)(=O)NCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 453 | EDJ-MED-c8e7a002-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 | −4.5 ± 0.1 | 3.26 ± 0.07 |
| 454 | JAG-UCB-a3ef7265-15 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl | −4.5 ± 0.1 | 3.25 ± 0.09 |
| 455 | EDJ-MED-6e43a462-2 |
|
COc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −4.5 ± 0.2 | 3.2 ± 0.2 |
| 456 | NAU-LAT-e1818702-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −4.4 ± 0.1 | 3.23 ± 0.09 |
| 457 | BEN-DND-1e24cf73-1 |
|
c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl | −4.4 ± 0.1 | 3.2 ± 0.1 |
| 458 | JOH-UNI-abfda500-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)O | −4.4 ± 0.1 | 3.2 ± 0.1 |
| 459 | EDJ-MED-6e43a462-12 |
|
CNc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −4.4 ± 0.2 | 3.2 ± 0.1 |
| 460 | EDJ-MED-6e43a462-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)F | −4.3 ± 0.2 | 3.2 ± 0.1 |
| 461 | JOH-UNI-3fc3434e-6 |
|
c1ccc2c(c1)cncc2NC(=O)C(CC#N)c3cccc(c3)Cl | −4.3 ± 0.1 | 3.1 ± 0.1 |
| 462 | ALP-UNI-44c99a80-1 |
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl | −4.3 ± 0.2 | 3.1 ± 0.1 |
| 463 | MAK-UNK-f203cb68-3 |
|
Cc1ccncc1NC(=O)CC(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −4.2 ± 0.2 | 3.1 ± 0.1 |
| 464 | MAK-UNK-f203cb68-22 |
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)C(C)c3cccc(c3)Cl | −4.2 ± 0.1 | 3.04 ± 0.09 |
| 465 | RUB-POS-1325a9ea-7 |
|
c1ccc2c(c1)CNC(=O)C2NC(=O)Cc3cccc(c3)Cl | −4.14 ± 0.08 | 3.01 ± 0.06 |
| 466 | EDJ-MED-b24713dc-1 |
|
Cc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 467 | EDJ-MED-6e43a462-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2CCCC3 | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 468 | BAR-COM-ebf5acce-1 |
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 469 | EDJ-MED-c8e7a002-16 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cnccc3[nH]n2 | −4.1 ± 0.1 | 3.00 ± 0.07 |
| 470 | JIN-POS-6dc588a4-8 |
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl | −4.1 ± 0.1 | 2.99 ± 0.09 |
| 471 | RUB-POS-1325a9ea-5 |
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −4.10 ± 0.04 | 2.99 ± 0.03 |
| 472 | JOH-UNI-ee5ed7c8-11 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 473 | BEN-DND-1e24cf73-3 |
|
Cc1ncc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl | −4.1 ± 0.2 | 3.0 ± 0.2 |
| 474 | JAG-UCB-a3ef7265-4 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl | −4.0 ± 0.1 | 2.9 ± 0.1 |
| 475 | RUB-POS-1325a9ea-24 |
|
CC1(C(c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C | −4.0 ± 0.1 | 2.90 ± 0.10 |
| 476 | PET-UNK-8df914d1-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 | −3.9 ± 0.2 | 2.9 ± 0.1 |
| 477 | BAR-COM-ebf5acce-13 |
|
Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl | −3.9 ± 0.2 | 2.9 ± 0.1 |
| 478 | JOH-UNI-6fede743-4 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −3.9 ± 0.1 | 2.85 ± 0.09 |
| 479 | MAK-UNK-ffc90da7-7 |
|
CC(C)OCC(C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC | −3.9 ± 0.4 | 2.8 ± 0.3 |
| 480 | AGN-NEW-c7b24fe3-5 |
|
C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −3.9 ± 0.1 | 2.84 ± 0.09 |
| 481 | MIC-UNK-4c7b8ba7-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCCNC2=O | −3.9 ± 0.1 | 2.82 ± 0.09 |
| 482 | RUB-POS-1325a9ea-6 |
|
c1ccc2c(c1)CNCC2NC(=O)Cc3cccc(c3)Cl | −3.9 ± 0.3 | 2.8 ± 0.2 |
| 483 | BEN-DND-1e24cf73-4 |
|
COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl | −3.8 ± 0.2 | 2.8 ± 0.1 |
| 484 | MAT-POS-4211dce8-1 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl | −3.8 ± 0.1 | 2.74 ± 0.09 |
| 485 | EDJ-MED-c8e7a002-5 |
|
Cc1cc(nc2c1c([nH]n2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F | −3.7 ± 0.2 | 2.7 ± 0.1 |
| 486 | EDJ-MED-6e43a462-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)N | −3.6 ± 0.2 | 2.7 ± 0.1 |
| 487 | MAK-UNK-f203cb68-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C | −3.6 ± 0.2 | 2.7 ± 0.1 |
| 488 | JOH-UNI-50ce7ec3-1 |
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −3.6 ± 0.3 | 2.6 ± 0.2 |
| 489 | NAU-LAT-a5c7d7cb-11 |
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl | −3.6 ± 0.1 | 2.63 ± 0.10 |
| 490 | EDJ-MED-c8e7a002-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F | −3.6 ± 0.1 | 2.62 ± 0.08 |
| 491 | MAK-UNK-f203cb68-13 |
|
Cc1c(cncc1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −3.6 ± 0.2 | 2.6 ± 0.2 |
| 492 | NAU-LAT-e1818702-9 |
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl | −3.5 ± 0.2 | 2.5 ± 0.1 |
| 493 | JAN-GHE-f4ca5a00-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −3.5 ± 0.1 | 2.51 ± 0.09 |
| 494 | JOH-UNI-3fc3434e-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −3.4 ± 0.2 | 2.5 ± 0.1 |
| 495 | JOH-UNI-3fc3434e-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −3.4 ± 0.2 | 2.5 ± 0.2 |
| 496 | MAK-UNK-f203cb68-21 |
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)C(C)c3cccc(c3)Cl)C | −3.4 ± 0.2 | 2.5 ± 0.1 |
| 497 | AGN-NEW-c7b24fe3-1 |
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −3.3 ± 0.1 | 2.44 ± 0.09 |
| 498 | AGN-NEW-cce853d0-2 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl | −3.3 ± 0.2 | 2.4 ± 0.1 |
| 499 | BEN-DND-1e24cf73-2 |
|
Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl | −3.3 ± 0.2 | 2.4 ± 0.1 |
| 500 | EDJ-MED-b24713dc-4 |
|
Cc1cccn2c1ncc2NC(=O)Cc3cccc(c3)Cl | −3.3 ± 0.2 | 2.4 ± 0.1 |