| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 401 | JOH-UNI-3fc3434e-11 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F | −5.1 ± 0.1 | 3.73 ± 0.09 |
| 402 | DAR-DIA-076fb6ea-9 |
|
c1ccc2c(c1)cncc2N(C#CC3CCCN3)C(=O)Cc4cccc(c4)Cl | −5.1 ± 0.1 | 3.73 ± 0.08 |
| 403 | PET-UNK-8df914d1-1 |
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −5.09 ± 0.09 | 3.71 ± 0.07 |
| 404 | SAD-SAT-1b030f84-3 |
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N | −5.1 ± 0.1 | 3.70 ± 0.08 |
| 405 | VLA-UCB-05e51b3f-17 |
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.1 ± 0.1 | 3.70 ± 0.09 |
| 406 | RUB-POS-1325a9ea-5 |
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −5.08 ± 0.07 | 3.70 ± 0.05 |
| 407 | PET-UNK-6c2be958-1 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl | −5.1 ± 0.1 | 3.7 ± 0.1 |
| 408 | MAK-UNK-f203cb68-13 |
|
Cc1c(cncc1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −5.1 ± 0.1 | 3.69 ± 0.08 |
| 409 | DAR-DIA-56cf811e-1 |
|
C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.1 ± 0.1 | 3.68 ± 0.10 |
| 410 | BAR-COM-ebf5acce-5 |
|
Cc1ccncc1N(c2c(c[nH]n2)OC)C(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.7 ± 0.1 |
| 411 | JOH-UNI-6fede743-4 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −5.02 ± 0.09 | 3.65 ± 0.07 |
| 412 | VLA-UCB-1dbca3b4-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.00 ± 0.09 | 3.65 ± 0.07 |
| 413 | MIC-UNK-5a93dd5f-5 |
|
CC(=O)NC1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.0 ± 0.2 | 3.6 ± 0.2 |
| 414 | BAR-COM-ebf5acce-4 |
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl | −5.0 ± 0.1 | 3.64 ± 0.09 |
| 415 | MAT-POS-0bc33984-1 |
|
CC1CCNC(=O)C1NC(=O)Cc2cccc(c2)Cl | −4.98 ± 0.04 | 3.63 ± 0.03 |
| 416 | JAG-UCB-a3ef7265-5 |
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl | −4.96 ± 0.10 | 3.61 ± 0.07 |
| 417 | JOH-UNI-3fc3434e-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −4.94 ± 0.08 | 3.60 ± 0.06 |
| 418 | NAU-LAT-e1818702-9 |
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl | −4.9 ± 0.1 | 3.6 ± 0.1 |
| 419 | JOH-UNI-abfda500-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)O | −4.89 ± 0.10 | 3.56 ± 0.07 |
| 420 | DAR-DIA-076fb6ea-4 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC | −4.9 ± 0.1 | 3.6 ± 0.1 |
| 421 | JOH-UNI-a38a7bdd-9 |
|
Cc1ccncc1N(CC2CC2F)C(=O)Cc3cccc(c3)Cl | −4.87 ± 0.09 | 3.55 ± 0.07 |
| 422 | DAR-DIA-076fb6ea-11 |
|
CN(C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −4.9 ± 0.2 | 3.5 ± 0.2 |
| 423 | JOH-UNI-ee5ed7c8-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 424 | BAR-COM-ebf5acce-8 |
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl | −4.8 ± 0.2 | 3.5 ± 0.1 |
| 425 | EDJ-MED-6e43a462-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2CCCC3 | −4.8 ± 0.1 | 3.51 ± 0.09 |
| 426 | JOH-UNI-ee5ed7c8-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −4.80 ± 0.09 | 3.50 ± 0.06 |
| 427 | ALP-UNI-44c99a80-1 |
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl | −4.8 ± 0.1 | 3.5 ± 0.1 |
| 428 | AGN-NEW-c7b24fe3-1 |
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −4.8 ± 0.1 | 3.49 ± 0.09 |
| 429 | VLA-UCB-00f2c2b3-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 | −4.73 ± 0.07 | 3.44 ± 0.05 |
| 430 | MAK-UNK-f203cb68-5 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2c3ccncc3NC(=O)C)Cl | −4.7 ± 0.3 | 3.4 ± 0.2 |
| 431 | DAR-DIA-076fb6ea-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C | −4.7 ± 0.1 | 3.44 ± 0.09 |
| 432 | JOH-UNI-3fc3434e-13 |
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.7 ± 0.1 | 3.43 ± 0.09 |
| 433 | MIC-UNK-5a93dd5f-6 |
|
CC(=O)N(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −4.6 ± 0.2 | 3.4 ± 0.1 |
| 434 | BAR-COM-ebf5acce-1 |
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl | −4.6 ± 0.1 | 3.4 ± 0.1 |
| 435 | JOH-UNI-3fc3434e-10 |
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −4.6 ± 0.2 | 3.4 ± 0.1 |
| 436 | BAR-COM-ebf5acce-12 |
|
Cc1ccncc1N(CNc2ccon2)C(=O)Cc3cccc(c3)Cl | −4.6 ± 0.1 | 3.34 ± 0.09 |
| 437 | EDJ-MED-49816e9b-3 |
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C | −4.57 ± 0.10 | 3.33 ± 0.07 |
| 438 | MAK-UNK-f203cb68-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C | −4.6 ± 0.1 | 3.32 ± 0.10 |
| 439 | EDJ-MED-6e43a462-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2nccc3 | −4.4 ± 0.1 | 3.23 ± 0.09 |
| 440 | JAN-GHE-83b26c96-16 |
|
CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl | −4.4 ± 0.1 | 3.21 ± 0.10 |
| 441 | BAR-COM-ebf5acce-9 |
|
Cc1ccncc1N(C[C@@]2(C[C@@]2(C)N)C)C(=O)Cc3cccc(c3)Cl | −4.4 ± 0.1 | 3.19 ± 0.10 |
| 442 | BAR-COM-ebf5acce-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O | −4.4 ± 0.1 | 3.17 ± 0.09 |
| 443 | JOH-UNI-3fc3434e-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −4.3 ± 0.1 | 3.13 ± 0.09 |
| 444 | NAU-LAT-a5c7d7cb-13 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −4.23 ± 0.08 | 3.08 ± 0.06 |
| 445 | BAR-COM-ebf5acce-6 |
|
Cc1ccncc1N(C[C@@H](C(C)(C)O)N)C(=O)Cc2cccc(c2)Cl | −4.2 ± 0.2 | 3.1 ± 0.1 |
| 446 | BAR-COM-ebf5acce-10 |
|
Cc1ccncc1N(CC[C@H](CO)N)C(=O)Cc2cccc(c2)Cl | −4.1 ± 0.2 | 3.0 ± 0.1 |
| 447 | DAR-DIA-076fb6ea-16 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S | −4.1 ± 0.1 | 3.01 ± 0.08 |
| 448 | JAN-GHE-d851b096-1 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C | −4.1 ± 0.1 | 3.00 ± 0.09 |
| 449 | JOH-UNI-a38a7bdd-4 |
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl | −4.1 ± 0.1 | 2.95 ± 0.08 |
| 450 | BAR-COM-ebf5acce-3 |
|
CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O | −4.0 ± 0.2 | 2.9 ± 0.1 |
| 451 | MAT-POS-bb423b95-3 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −4.0 ± 0.1 | 2.94 ± 0.08 |
| 452 | NAU-LAT-a5c7d7cb-11 |
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl | −3.97 ± 0.10 | 2.89 ± 0.07 |
| 453 | EDJ-MED-50fe53e8-4 |
|
c1ccn2c(c1)cnc2NC(=O)Cc3cccc(c3)Cl | −3.9 ± 0.1 | 2.86 ± 0.08 |
| 454 | EDJ-MED-c8e7a002-11 |
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl | −3.66 ± 0.10 | 2.66 ± 0.07 |
| 455 | JOH-UNI-3fc3434e-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −3.6 ± 0.1 | 2.62 ± 0.10 |
| 456 | EDJ-MED-c8e7a002-5 |
|
Cc1cc(nc2c1c([nH]n2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F | −3.6 ± 0.1 | 2.61 ± 0.09 |
| 457 | EDJ-MED-50fe53e8-2 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −3.55 ± 0.08 | 2.59 ± 0.06 |
| 458 | AGN-NEW-cce853d0-2 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl | −3.4 ± 0.2 | 2.5 ± 0.1 |
| 459 | MAK-UNK-f203cb68-11 |
|
Cc1ccnc(c1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −3.4 ± 0.1 | 2.51 ± 0.10 |
| 460 | EDJ-MED-6e43a462-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cccn3 | −3.4 ± 0.1 | 2.48 ± 0.08 |
| 461 | ALP-UNI-44c99a80-4 |
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl | −3.3 ± 0.2 | 2.4 ± 0.1 |
| 462 | BEN-DND-02317c5c-9 |
|
c1ccn2c(c1)cnc2NC(=O)Cc3cccc(c3)Cl | −3.2 ± 0.1 | 2.36 ± 0.08 |
| 463 | JIN-POS-6dc588a4-5 |
|
c1ccc2c(c1)c(c[nH]2)NC(=O)Cc3cccc(c3)Cl | −3.12 ± 0.09 | 2.27 ± 0.06 |
| 464 | JOH-UNI-ee5ed7c8-9 |
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl | −3.1 ± 0.1 | 2.24 ± 0.10 |
| 465 | RUB-POS-1325a9ea-24 |
|
CC1(C(c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C | −2.96 ± 0.09 | 2.16 ± 0.07 |
| 466 | JOH-UNI-ee5ed7c8-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −2.9 ± 0.2 | 2.1 ± 0.1 |
| 467 | EDJ-MED-ee07cf00-7 |
|
Cc1c(c(=O)ccn1CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)O | −2.8 ± 0.2 | 2.1 ± 0.1 |
| 468 | BAR-COM-ebf5acce-7 |
|
Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl | −2.6 ± 0.1 | 1.9 ± 0.1 |
| 469 | NAU-LAT-a5c7d7cb-10 |
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl | −2.53 ± 0.09 | 1.84 ± 0.07 |
| 470 | MIC-UNK-5a93dd5f-8 |
|
CN(C)C1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −2.5 ± 0.2 | 1.8 ± 0.2 |
| 471 | EDJ-MED-c8e7a002-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F | −2.46 ± 0.09 | 1.79 ± 0.07 |
| 472 | ADA-UCB-6c2cb422-10 |
|
COc1ccccc1CN[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 | −2.4 ± 0.2 | 1.8 ± 0.2 |
| 473 | EDJ-MED-6e43a462-3 |
|
COc1cccc2n1c(cn2)NC(=O)Cc3cccc(c3)Cl | −2.0 ± 0.1 | 1.44 ± 0.08 |
| 474 | MAK-UNK-c749d764-32 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl | −1.76 ± 0.10 | 1.28 ± 0.07 |
| 475 | EDJ-MED-c8e7a002-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccc(cc3n[nH]2)F | −1.32 ± 0.10 | 0.96 ± 0.07 |
| 476 | NIR-THE-590dedc7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | 3.2 ± 0.2 | −2.3 ± 0.1 |