| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 401 | MIC-UNK-42806bd5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.1 ± 0.2 | 3.7 ± 0.1 |
| 402 | VLA-UCB-00f2c2b3-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 | −5.1 ± 0.1 | 3.70 ± 0.08 |
| 403 | EDG-MED-0da5ad92-21 |
|
Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl | −5.0 ± 0.2 | 3.7 ± 0.1 |
| 404 | VLA-UCB-1dbca3b4-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.7 ± 0.1 |
| 405 | JOH-UNI-a38a7bdd-9 |
|
Cc1ccncc1N(CC2CC2F)C(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.67 ± 0.08 |
| 406 | JOH-UNI-3fc3434e-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 407 | PET-UNK-158bee2a-3 |
|
Cc1cnsc1NC(=O)Cc2cccc(c2)Cl | −5.0 ± 0.1 | 3.63 ± 0.09 |
| 408 | ADA-UNI-f8e79267-10 |
|
CNCCOC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 409 | RUB-POS-1325a9ea-7 |
|
c1ccc2c(c1)CNC(=O)C2NC(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.63 ± 0.08 |
| 410 | JAN-GHE-83b26c96-5 |
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 411 | PET-UNK-f92d7c0c-7 |
|
CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl | −5.0 ± 0.1 | 3.6 ± 0.1 |
| 412 | JOH-UNI-50ce7ec3-2 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F | −5.0 ± 0.3 | 3.6 ± 0.2 |
| 413 | ALP-POS-8b8a49e1-7 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCC(=O)C2 | −5.0 ± 0.1 | 3.63 ± 0.10 |
| 414 | RUB-POS-1325a9ea-23 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 415 | VLA-UCB-05e51b3f-16 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 416 | DAR-DIA-076fb6ea-6 |
|
Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl | −5.0 ± 0.2 | 3.6 ± 0.1 |
| 417 | MIC-UNK-d935700b-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 | −4.9 ± 0.1 | 3.6 ± 0.1 |
| 418 | AGN-NEW-c7b24fe3-5 |
|
C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −4.9 ± 0.1 | 3.59 ± 0.08 |
| 419 | MAK-UNK-ffc90da7-7 |
|
CC(C)OCC(C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC | −4.9 ± 0.6 | 3.6 ± 0.4 |
| 420 | EDG-MED-0da5ad92-13 |
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl | −4.9 ± 0.1 | 3.58 ± 0.08 |
| 421 | JAG-UCB-a3ef7265-8 |
|
Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl | −4.9 ± 0.1 | 3.6 ± 0.1 |
| 422 | SAM-UNK-2684b532-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)F | −4.9 ± 0.1 | 3.56 ± 0.09 |
| 423 | BRU-CON-67e07230-1 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 | −4.9 ± 0.1 | 3.56 ± 0.08 |
| 424 | NAU-LAT-e1818702-4 |
|
c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F | −4.9 ± 0.1 | 3.54 ± 0.09 |
| 425 | RUB-POS-1325a9ea-16 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −4.9 ± 0.1 | 3.54 ± 0.08 |
| 426 | EDJ-MED-7bb79bc5-1 |
|
COc1c(c2nnc(n2cn1)O)NC(=O)Cc3cccc(c3)Cl | −4.8 ± 0.1 | 3.5 ± 0.1 |
| 427 | MAK-UNK-f203cb68-14 |
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)C(C)C(=O)Nc3cnccc3C | −4.8 ± 0.3 | 3.5 ± 0.2 |
| 428 | MAT-POS-0bc33984-2 |
|
CC1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl | −4.8 ± 0.1 | 3.5 ± 0.1 |
| 429 | RIT-UNK-fa3975ff-1 |
|
COc1ccnc(c1)NC(=O)C(C#N)c2cccc(c2)Cl | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 430 | MIC-UNK-8373f97b-4 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCCC3NC2=O | −4.81 ± 0.09 | 3.50 ± 0.07 |
| 431 | MAT-POS-500ca5bf-2 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 432 | RUB-POS-1325a9ea-19 |
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −4.8 ± 0.1 | 3.48 ± 0.08 |
| 433 | MIC-UNK-8373f97b-2 |
|
c1ccc2c(c1)C(C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl | −4.7 ± 0.3 | 3.5 ± 0.2 |
| 434 | ALP-POS-90e38439-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −4.7 ± 0.1 | 3.5 ± 0.1 |
| 435 | EDJ-MED-c8e7a002-2 |
|
COc1ccc2c(c1)c([nH]n2)NC(=O)Cc3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 436 | JOH-UNI-ee5ed7c8-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.2 |
| 437 | MAK-UNK-f203cb68-20 |
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)C(C)c3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 438 | BAR-COM-ebf5acce-5 |
|
Cc1ccncc1N(c2c(c[nH]n2)OC)C(=O)Cc3cccc(c3)Cl | −4.7 ± 0.2 | 3.4 ± 0.2 |
| 439 | MAK-UNK-f203cb68-12 |
|
Cc1cc(ncc1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −4.7 ± 0.3 | 3.4 ± 0.2 |
| 440 | MAT-POS-bb423b95-3 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −4.6 ± 0.1 | 3.4 ± 0.1 |
| 441 | VLA-UCB-05e51b3f-2 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −4.6 ± 0.2 | 3.4 ± 0.1 |
| 442 | JAG-UCB-a3ef7265-15 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl | −4.6 ± 0.1 | 3.36 ± 0.09 |
| 443 | MIC-UNK-66895286-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 | −4.6 ± 0.1 | 3.4 ± 0.1 |
| 444 | JAN-GHE-83b26c96-10 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C | −4.6 ± 0.1 | 3.36 ± 0.09 |
| 445 | BEN-DND-1e24cf73-5 |
|
c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F | −4.6 ± 0.2 | 3.3 ± 0.1 |
| 446 | MAT-POS-0bc33984-1 |
|
CC1CCNC(=O)C1NC(=O)Cc2cccc(c2)Cl | −4.57 ± 0.04 | 3.33 ± 0.03 |
| 447 | MIC-UNK-5a93dd5f-8 |
|
CN(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −4.6 ± 0.3 | 3.3 ± 0.2 |
| 448 | ALP-UNI-44c99a80-4 |
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl | −4.6 ± 0.4 | 3.3 ± 0.3 |
| 449 | JAG-UCB-a3ef7265-5 |
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl | −4.5 ± 0.1 | 3.30 ± 0.09 |
| 450 | PET-UNK-f92d7c0c-3 |
|
CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 451 | RUB-POS-1325a9ea-21 |
|
c1ccc2c(c1)CS(=O)(=O)CC2NC(=O)Cc3cccc(c3)Cl | −4.5 ± 0.3 | 3.3 ± 0.2 |
| 452 | DAR-DIA-076fb6ea-1 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −4.5 ± 0.2 | 3.3 ± 0.2 |
| 453 | NAU-LAT-e1818702-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −4.5 ± 0.1 | 3.27 ± 0.09 |
| 454 | RUB-POS-1325a9ea-5 |
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −4.47 ± 0.05 | 3.26 ± 0.04 |
| 455 | EDJ-MED-c8e7a002-5 |
|
Cc1cc(nc2c1c([nH]n2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 456 | JOH-UNI-6fede743-4 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −4.5 ± 0.1 | 3.24 ± 0.08 |
| 457 | DAR-DIA-56cf811e-6 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F | −4.5 ± 0.2 | 3.2 ± 0.2 |
| 458 | JAG-UCB-a3ef7265-2 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl | −4.4 ± 0.2 | 3.2 ± 0.1 |
| 459 | NAU-LAT-a5c7d7cb-13 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −4.4 ± 0.1 | 3.2 ± 0.1 |
| 460 | NAU-LAT-a5c7d7cb-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −4.4 ± 0.2 | 3.2 ± 0.2 |
| 461 | JOH-UNI-6fede743-2 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F | −4.4 ± 0.2 | 3.2 ± 0.1 |
| 462 | BAR-COM-ebf5acce-10 |
|
Cc1ccncc1N(CC[C@H](CO)N)C(=O)Cc2cccc(c2)Cl | −4.3 ± 0.3 | 3.1 ± 0.2 |
| 463 | JAN-GHE-d851b096-1 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C | −4.3 ± 0.2 | 3.1 ± 0.1 |
| 464 | RUB-POS-1325a9ea-22 |
|
c1ccc2c(c1)C(=NC2=O)NC(=O)Cc3cccc(c3)Cl | −4.2 ± 0.2 | 3.1 ± 0.1 |
| 465 | MAK-UNK-f203cb68-22 |
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)C(C)c3cccc(c3)Cl | −4.2 ± 0.2 | 3.1 ± 0.1 |
| 466 | ALP-UNI-44c99a80-1 |
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl | −4.2 ± 0.2 | 3.0 ± 0.2 |
| 467 | MAT-POS-4211dce8-1 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 468 | AGN-NEW-c7b24fe3-1 |
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −4.1 ± 0.1 | 2.97 ± 0.09 |
| 469 | JOH-UNI-3fc3434e-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 470 | MIC-UNK-67d4a29a-3 |
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl | −4.0 ± 0.2 | 2.9 ± 0.1 |
| 471 | AGN-NEW-c7b24fe3-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N | −4.0 ± 0.1 | 2.93 ± 0.09 |
| 472 | EDJ-MED-c8e7a002-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)n[nH]2 | −4.0 ± 0.1 | 2.93 ± 0.09 |
| 473 | MAK-UNK-f203cb68-5 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2c3ccncc3NC(=O)C)Cl | −4.0 ± 0.4 | 2.9 ± 0.3 |
| 474 | MIC-UNK-5a93dd5f-4 |
|
CC(=O)NC1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −4.0 ± 0.3 | 2.9 ± 0.2 |
| 475 | PET-UNK-8df914d1-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 | −3.9 ± 0.1 | 2.9 ± 0.1 |
| 476 | DAR-DIA-076fb6ea-14 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN3CCCCC3 | −3.9 ± 0.3 | 2.8 ± 0.2 |
| 477 | RUB-POS-1325a9ea-6 |
|
c1ccc2c(c1)CNCC2NC(=O)Cc3cccc(c3)Cl | −3.9 ± 0.2 | 2.8 ± 0.2 |
| 478 | EDJ-MED-c8e7a002-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F | −3.9 ± 0.1 | 2.81 ± 0.09 |
| 479 | DAR-DIA-076fb6ea-12 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/CN4CCCCC4 | −3.9 ± 0.4 | 2.8 ± 0.3 |
| 480 | EDJ-MED-6e43a462-12 |
|
CNc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −3.8 ± 0.2 | 2.8 ± 0.1 |
| 481 | JAN-GHE-83b26c96-16 |
|
CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl | −3.8 ± 0.1 | 2.79 ± 0.10 |
| 482 | JIN-POS-6dc588a4-8 |
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl | −3.8 ± 0.1 | 2.77 ± 0.09 |
| 483 | NAU-LAT-e1818702-9 |
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl | −3.8 ± 0.2 | 2.7 ± 0.2 |
| 484 | BEN-DND-1e24cf73-3 |
|
Cc1ncc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl | −3.7 ± 0.2 | 2.7 ± 0.1 |
| 485 | BAR-COM-ebf5acce-1 |
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl | −3.7 ± 0.2 | 2.7 ± 0.1 |
| 486 | JAG-UCB-a3ef7265-4 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl | −3.7 ± 0.1 | 2.68 ± 0.09 |
| 487 | EDJ-MED-6e43a462-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)Cl | −3.7 ± 0.2 | 2.7 ± 0.1 |
| 488 | VLA-UCB-05e51b3f-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)CN3CCN(CC3)C(=O)C | −3.6 ± 0.4 | 2.6 ± 0.3 |
| 489 | MAK-UNK-f203cb68-21 |
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)C(C)c3cccc(c3)Cl)C | −3.5 ± 0.2 | 2.5 ± 0.1 |
| 490 | AGN-NEW-cce853d0-2 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl | −3.4 ± 0.2 | 2.5 ± 0.2 |
| 491 | JAN-GHE-f4ca5a00-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −3.4 ± 0.1 | 2.50 ± 0.08 |
| 492 | JOH-UNI-ee5ed7c8-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −3.4 ± 0.2 | 2.5 ± 0.1 |
| 493 | EDG-MED-0da5ad92-12 |
|
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl | −3.4 ± 0.1 | 2.49 ± 0.09 |
| 494 | JOH-UNI-50ce7ec3-1 |
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −3.2 ± 0.3 | 2.4 ± 0.2 |
| 495 | EDJ-MED-b24713dc-1 |
|
Cc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −3.1 ± 0.2 | 2.3 ± 0.1 |
| 496 | EDJ-MED-6e43a462-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cccn3 | −3.1 ± 0.2 | 2.2 ± 0.1 |
| 497 | EDJ-MED-50fe53e8-4 |
|
c1ccn2c(c1)cnc2NC(=O)Cc3cccc(c3)Cl | −3.1 ± 0.1 | 2.2 ± 0.1 |
| 498 | PET-UNK-bbe8d7ff-2 |
|
Cc1ccncc1N(CC#N)C(=O)Cc2cccc(c2)Cl | −3.0 ± 0.2 | 2.2 ± 0.1 |
| 499 | MIC-UNK-4c7b8ba7-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCCNC2=O | −3.02 ± 0.08 | 2.20 ± 0.06 |
| 500 | NAU-LAT-a5c7d7cb-11 |
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl | −3.0 ± 0.1 | 2.16 ± 0.09 |