| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 401 | SAD-SAT-1b030f84-3 |
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N | −5.3 ± 0.1 | 3.89 ± 0.09 |
| 402 | EDJ-MED-c8e7a002-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)n[nH]2 | −5.34 ± 0.10 | 3.89 ± 0.07 |
| 403 | BAR-COM-ebf5acce-15 |
|
Cc1ccncc1N(C[C@H](CN)O)C(=O)Cc2cccc(c2)Cl | −5.3 ± 0.2 | 3.9 ± 0.2 |
| 404 | ADA-UNI-f8e79267-8 |
|
CS(=O)(=O)NCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −5.3 ± 0.1 | 3.9 ± 0.1 |
| 405 | JOH-UNI-abfda500-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)O | −5.31 ± 0.09 | 3.87 ± 0.07 |
| 406 | VLA-UCB-1dbca3b4-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.3 ± 0.1 | 3.86 ± 0.08 |
| 407 | ALP-UNI-44c99a80-1 |
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl | −5.3 ± 0.1 | 3.85 ± 0.09 |
| 408 | NAU-LAT-4ce8bf23-2 |
|
c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 409 | MIC-UNK-5a93dd5f-8 |
|
CN(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.2 ± 0.3 | 3.8 ± 0.2 |
| 410 | JOH-UNI-ee5ed7c8-4 |
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.2 ± 0.1 | 3.79 ± 0.07 |
| 411 | AGN-NEW-c7b24fe3-1 |
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −5.2 ± 0.1 | 3.78 ± 0.08 |
| 412 | BAR-COM-ebf5acce-13 |
|
Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl | −5.2 ± 0.1 | 3.8 ± 0.1 |
| 413 | MAT-POS-0bc33984-1 |
|
CC1CCNC(=O)C1NC(=O)Cc2cccc(c2)Cl | −5.18 ± 0.05 | 3.77 ± 0.03 |
| 414 | DAR-DIA-076fb6ea-7 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C | −5.2 ± 0.1 | 3.76 ± 0.08 |
| 415 | MIC-UNK-5a93dd5f-6 |
|
CC(=O)N(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.1 ± 0.2 | 3.7 ± 0.1 |
| 416 | EDJ-MED-c8e7a002-5 |
|
Cc1cc(nc2c1c([nH]n2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F | −5.1 ± 0.1 | 3.72 ± 0.08 |
| 417 | NAU-LAT-e1818702-9 |
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl | −5.1 ± 0.1 | 3.72 ± 0.09 |
| 418 | BAR-COM-ebf5acce-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O | −5.1 ± 0.1 | 3.72 ± 0.08 |
| 419 | DAR-DIA-076fb6ea-1 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.1 ± 0.1 | 3.7 ± 0.1 |
| 420 | JIN-POS-6dc588a4-8 |
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl | −5.09 ± 0.08 | 3.71 ± 0.06 |
| 421 | RUB-POS-1325a9ea-23 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.08 ± 0.10 | 3.70 ± 0.07 |
| 422 | JIN-POS-6dc588a4-19 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.07 ± 0.09 | 3.69 ± 0.07 |
| 423 | MIC-UNK-5a93dd5f-10 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.0 ± 0.2 | 3.7 ± 0.1 |
| 424 | NAU-LAT-a5c7d7cb-13 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.03 ± 0.09 | 3.66 ± 0.07 |
| 425 | ALP-POS-90e38439-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.02 ± 0.10 | 3.66 ± 0.07 |
| 426 | JOH-UNI-3fc3434e-11 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F | −5.0 ± 0.1 | 3.65 ± 0.09 |
| 427 | BAR-COM-ebf5acce-4 |
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.64 ± 0.09 |
| 428 | MAK-UNK-f203cb68-9 |
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C | −5.0 ± 0.1 | 3.64 ± 0.10 |
| 429 | MAK-UNK-ffc90da7-5 |
|
CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 | −5.00 ± 0.09 | 3.64 ± 0.07 |
| 430 | EDJ-MED-6e43a462-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2CCCC3 | −5.0 ± 0.1 | 3.63 ± 0.09 |
| 431 | JOH-UNI-ee5ed7c8-13 |
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.9 ± 0.2 | 3.6 ± 0.1 |
| 432 | MAK-UNK-f203cb68-11 |
|
Cc1ccnc(c1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −4.9 ± 0.1 | 3.56 ± 0.10 |
| 433 | MAK-UNK-f203cb68-13 |
|
Cc1c(cncc1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −4.9 ± 0.1 | 3.54 ± 0.09 |
| 434 | DAR-DIA-56cf811e-3 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 435 | MIC-UNK-4c7b8ba7-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCCNC2=O | −4.78 ± 0.08 | 3.48 ± 0.06 |
| 436 | JOH-UNI-6fede743-4 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −4.78 ± 0.09 | 3.48 ± 0.07 |
| 437 | JOH-UNI-6fede743-3 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −4.8 ± 0.1 | 3.46 ± 0.08 |
| 438 | VLA-UCB-00f2c2b3-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 | −4.74 ± 0.07 | 3.45 ± 0.05 |
| 439 | EDJ-MED-c8e7a002-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 | −4.73 ± 0.08 | 3.44 ± 0.06 |
| 440 | BAR-COM-ebf5acce-3 |
|
CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 441 | ALP-UNI-44c99a80-4 |
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl | −4.7 ± 0.2 | 3.4 ± 0.1 |
| 442 | EDJ-MED-ee07cf00-7 |
|
Cc1c(c(=O)ccn1CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)O | −4.7 ± 0.1 | 3.43 ± 0.10 |
| 443 | DAR-DIA-56cf811e-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C | −4.7 ± 0.1 | 3.43 ± 0.10 |
| 444 | JAG-UCB-a3ef7265-5 |
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl | −4.70 ± 0.09 | 3.42 ± 0.07 |
| 445 | EDJ-MED-50fe53e8-3 |
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl | −4.68 ± 0.09 | 3.41 ± 0.06 |
| 446 | MAK-UNK-f203cb68-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C | −4.6 ± 0.1 | 3.38 ± 0.09 |
| 447 | EDJ-MED-c8e7a002-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 | −4.6 ± 0.1 | 3.36 ± 0.08 |
| 448 | MAK-UNK-f203cb68-21 |
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)C(C)c3cccc(c3)Cl)C | −4.6 ± 0.1 | 3.35 ± 0.09 |
| 449 | ROB-UNI-daaf9793-3 |
|
c1ccc2c(c1)CC(=CC2=O)NC(=O)Cc3cccc(c3)Cl | −4.59 ± 0.08 | 3.34 ± 0.06 |
| 450 | BAR-COM-ebf5acce-7 |
|
Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl | −4.6 ± 0.1 | 3.32 ± 0.10 |
| 451 | BAR-COM-ebf5acce-8 |
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 452 | BAR-COM-ebf5acce-5 |
|
Cc1ccncc1N(c2c(c[nH]n2)OC)C(=O)Cc3cccc(c3)Cl | −4.5 ± 0.2 | 3.3 ± 0.1 |
| 453 | JOH-UNI-3fc3434e-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −4.5 ± 0.1 | 3.28 ± 0.10 |
| 454 | JOH-UNI-a38a7bdd-9 |
|
Cc1ccncc1N(CC2CC2F)C(=O)Cc3cccc(c3)Cl | −4.47 ± 0.06 | 3.26 ± 0.04 |
| 455 | JAN-GHE-d851b096-1 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C | −4.5 ± 0.1 | 3.26 ± 0.09 |
| 456 | MAK-UNK-ffc90da7-7 |
|
CC(C)OCC(C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC | −4.4 ± 0.3 | 3.2 ± 0.2 |
| 457 | JOH-UNI-3fc3434e-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.3 ± 0.2 | 3.2 ± 0.1 |
| 458 | DAR-DIA-076fb6ea-16 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S | −4.33 ± 0.10 | 3.15 ± 0.07 |
| 459 | MIC-UNK-5a93dd5f-11 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC(CC4)N5CCCCC5 | −4.3 ± 0.3 | 3.1 ± 0.2 |
| 460 | DAR-DIA-56cf811e-6 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F | −4.3 ± 0.1 | 3.12 ± 0.10 |
| 461 | PET-UNK-bbe8d7ff-2 |
|
Cc1ccncc1N(CC#N)C(=O)Cc2cccc(c2)Cl | −4.2 ± 0.1 | 3.10 ± 0.08 |
| 462 | DAR-DIA-076fb6ea-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C | −4.2 ± 0.1 | 3.04 ± 0.09 |
| 463 | EDJ-MED-6e43a462-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2nccc3 | −4.2 ± 0.1 | 3.03 ± 0.08 |
| 464 | JOH-UNI-ee5ed7c8-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −4.05 ± 0.09 | 2.95 ± 0.07 |
| 465 | MAK-UNK-c749d764-32 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl | −4.04 ± 0.09 | 2.94 ± 0.07 |
| 466 | BEN-DND-1e24cf73-5 |
|
c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F | −4.00 ± 0.10 | 2.91 ± 0.07 |
| 467 | JOH-UNI-a38a7bdd-4 |
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl | −4.0 ± 0.1 | 2.90 ± 0.09 |
| 468 | JOH-UNI-ee5ed7c8-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −3.9 ± 0.1 | 2.8 ± 0.1 |
| 469 | BAR-COM-ebf5acce-14 |
|
Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl | −3.9 ± 0.1 | 2.81 ± 0.10 |
| 470 | EDJ-MED-6e43a462-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cccn3 | −3.9 ± 0.1 | 2.81 ± 0.08 |
| 471 | NAU-LAT-a5c7d7cb-11 |
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl | −3.83 ± 0.10 | 2.79 ± 0.07 |
| 472 | MAK-UNK-f203cb68-20 |
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)C(C)c3cccc(c3)Cl | −3.82 ± 0.10 | 2.78 ± 0.07 |
| 473 | JAN-GHE-83b26c96-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C | −3.81 ± 0.10 | 2.78 ± 0.07 |
| 474 | RUB-POS-1325a9ea-24 |
|
CC1(C(c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C | −3.60 ± 0.10 | 2.62 ± 0.07 |
| 475 | JOH-UNI-ee5ed7c8-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −3.5 ± 0.1 | 2.52 ± 0.09 |
| 476 | EDJ-MED-50fe53e8-4 |
|
c1ccn2c(c1)cnc2NC(=O)Cc3cccc(c3)Cl | −3.4 ± 0.1 | 2.48 ± 0.08 |
| 477 | JOH-UNI-3fc3434e-13 |
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −3.4 ± 0.2 | 2.5 ± 0.1 |
| 478 | BAR-COM-ebf5acce-9 |
|
Cc1ccncc1N(C[C@@]2(C[C@@]2(C)N)C)C(=O)Cc3cccc(c3)Cl | −3.4 ± 0.1 | 2.4 ± 0.1 |
| 479 | MAT-POS-f7918075-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 | −3.36 ± 0.08 | 2.45 ± 0.06 |
| 480 | VLA-UCB-05e51b3f-17 |
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −3.3 ± 0.1 | 2.40 ± 0.09 |
| 481 | EDJ-MED-6e43a462-3 |
|
COc1cccc2n1c(cn2)NC(=O)Cc3cccc(c3)Cl | −3.3 ± 0.1 | 2.39 ± 0.08 |
| 482 | JAN-GHE-83b26c96-16 |
|
CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl | −3.2 ± 0.1 | 2.34 ± 0.09 |
| 483 | EDJ-MED-c8e7a002-16 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cnccc3[nH]n2 | −3.18 ± 0.10 | 2.32 ± 0.07 |
| 484 | JOH-UNI-3fc3434e-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −3.1 ± 0.1 | 2.26 ± 0.09 |
| 485 | BEN-DND-02317c5c-9 |
|
c1ccn2c(c1)cnc2NC(=O)Cc3cccc(c3)Cl | −3.1 ± 0.1 | 2.24 ± 0.07 |
| 486 | AGN-NEW-cce853d0-2 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl | −3.1 ± 0.2 | 2.2 ± 0.1 |
| 487 | EDJ-MED-49816e9b-3 |
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C | −3.0 ± 0.1 | 2.20 ± 0.08 |
| 488 | BAR-COM-ebf5acce-1 |
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl | −3.0 ± 0.1 | 2.18 ± 0.10 |
| 489 | JIN-POS-6dc588a4-5 |
|
c1ccc2c(c1)c(c[nH]2)NC(=O)Cc3cccc(c3)Cl | −2.90 ± 0.08 | 2.11 ± 0.06 |
| 490 | PET-UNK-f4e47ebd-1 |
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 | −2.78 ± 0.09 | 2.03 ± 0.07 |
| 491 | EDJ-MED-c8e7a002-11 |
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl | −2.53 ± 0.08 | 1.84 ± 0.06 |
| 492 | EDJ-MED-c8e7a002-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccc(cc3n[nH]2)F | −2.45 ± 0.09 | 1.78 ± 0.07 |
| 493 | BAR-COM-ebf5acce-6 |
|
Cc1ccncc1N(C[C@@H](C(C)(C)O)N)C(=O)Cc2cccc(c2)Cl | −2.3 ± 0.2 | 1.6 ± 0.1 |
| 494 | NAU-LAT-a5c7d7cb-10 |
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl | −2.22 ± 0.09 | 1.62 ± 0.07 |
| 495 | ADA-UCB-6c2cb422-10 |
|
COc1ccccc1CN[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 | −1.7 ± 0.2 | 1.3 ± 0.2 |
| 496 | BAR-COM-ebf5acce-12 |
|
Cc1ccncc1N(CNc2ccon2)C(=O)Cc3cccc(c3)Cl | −1.5 ± 0.1 | 1.09 ± 0.10 |
| 497 | EDJ-MED-c8e7a002-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F | −1.37 ± 0.09 | 1.00 ± 0.07 |