| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 301 | MAT-POS-f7918075-6 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.28 ± 0.07 | 4.58 ± 0.05 |
| 302 | MAT-POS-4211dce8-1 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl | −6.28 ± 0.08 | 4.57 ± 0.06 |
| 303 | JOH-UNI-50ce7ec3-2 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F | −6.2 ± 0.2 | 4.6 ± 0.2 |
| 304 | SAM-UNK-2684b532-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)F | −6.24 ± 0.09 | 4.55 ± 0.07 |
| 305 | JIN-POS-6dc588a4-9 |
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl | −6.24 ± 0.06 | 4.55 ± 0.04 |
| 306 | EDJ-MED-c8e7a002-6 |
|
Cc1c2c([nH]nc2NC(=O)Cc3cccc(c3)Cl)n(n1)C | −6.24 ± 0.10 | 4.55 ± 0.07 |
| 307 | DAR-DIA-076fb6ea-12 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/CN4CCCCC4 | −6.2 ± 0.3 | 4.5 ± 0.2 |
| 308 | EDJ-MED-ee07cf00-1 |
|
Cn1c(=O)ccn(c1=O)CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.21 ± 0.08 | 4.53 ± 0.06 |
| 309 | RUB-POS-1325a9ea-16 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.21 ± 0.08 | 4.52 ± 0.06 |
| 310 | JAN-GHE-83b26c96-9 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C | −6.2 ± 0.1 | 4.52 ± 0.08 |
| 311 | JIN-POS-6dc588a4-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −6.20 ± 0.09 | 4.52 ± 0.06 |
| 312 | DAR-DIA-076fb6ea-4 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC | −6.2 ± 0.1 | 4.51 ± 0.10 |
| 313 | JOH-UNI-ee5ed7c8-1 |
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.2 ± 0.1 | 4.51 ± 0.08 |
| 314 | EDJ-MED-00c1612e-1 |
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −6.19 ± 0.07 | 4.51 ± 0.05 |
| 315 | JOH-UNI-ee5ed7c8-5 |
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 316 | MIC-UNK-66895286-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 | −6.2 ± 0.1 | 4.50 ± 0.08 |
| 317 | MIC-UNK-8373f97b-2 |
|
c1ccc2c(c1)C(C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl | −6.1 ± 0.2 | 4.5 ± 0.1 |
| 318 | JIN-POS-6dc588a4-20 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2NCCC3 | −6.14 ± 0.08 | 4.47 ± 0.06 |
| 319 | PET-UNK-158bee2a-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −6.14 ± 0.08 | 4.47 ± 0.06 |
| 320 | EDG-MED-0da5ad92-17 |
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N | −6.12 ± 0.10 | 4.46 ± 0.07 |
| 321 | MAT-POS-1e5f28a7-1 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC | −6.12 ± 0.07 | 4.46 ± 0.05 |
| 322 | PET-UNK-5ecb6237-1 |
|
c1ccc2c(c1)cncc2N(C#N)C(=O)Cc3cccc(c3)Cl | −6.1 ± 0.1 | 4.46 ± 0.08 |
| 323 | JIN-POS-6dc588a4-3 |
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.11 ± 0.07 | 4.45 ± 0.05 |
| 324 | JIN-POS-6dc588a4-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 | −6.10 ± 0.08 | 4.45 ± 0.06 |
| 325 | JOH-UNI-3fc3434e-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −6.09 ± 0.08 | 4.44 ± 0.06 |
| 326 | EDJ-MED-6e43a462-1 |
|
COc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −6.1 ± 0.1 | 4.4 ± 0.1 |
| 327 | JIN-POS-6dc588a4-23 |
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl | −6.09 ± 0.08 | 4.44 ± 0.06 |
| 328 | MIC-UNK-5a93dd5f-9 |
|
CN(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.1 ± 0.1 | 4.44 ± 0.09 |
| 329 | EDJ-MED-49816e9b-5 |
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl | −6.1 ± 0.1 | 4.44 ± 0.08 |
| 330 | EDG-MED-0da5ad92-21 |
|
Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl | −6.07 ± 0.10 | 4.42 ± 0.07 |
| 331 | JOH-UNI-3fc3434e-4 |
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.07 ± 0.10 | 4.42 ± 0.07 |
| 332 | RUB-POS-1325a9ea-18 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F | −6.05 ± 0.08 | 4.41 ± 0.06 |
| 333 | MAT-POS-bb423b95-5 |
|
CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.04 ± 0.07 | 4.40 ± 0.05 |
| 334 | MIC-UNK-67d4a29a-2 |
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.1 | 4.4 ± 0.1 |
| 335 | EDJ-MED-976da9a6-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 | −6.02 ± 0.07 | 4.39 ± 0.05 |
| 336 | RUB-POS-1325a9ea-22 |
|
c1ccc2c(c1)C(=NC2=O)NC(=O)Cc3cccc(c3)Cl | −6.0 ± 0.1 | 4.39 ± 0.09 |
| 337 | MAK-UNK-f203cb68-5 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2c3ccncc3NC(=O)C)Cl | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 338 | ADA-UCB-6c2cb422-8 |
|
COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 339 | JIN-POS-6dc588a4-6 |
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.99 ± 0.08 | 4.36 ± 0.05 |
| 340 | DAR-DIA-076fb6ea-8 |
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 341 | PET-UNK-f92d7c0c-3 |
|
CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl | −6.0 ± 0.1 | 4.35 ± 0.08 |
| 342 | EDG-MED-0da5ad92-12 |
|
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl | −5.97 ± 0.08 | 4.35 ± 0.06 |
| 343 | EDG-MED-0da5ad92-13 |
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl | −5.97 ± 0.09 | 4.35 ± 0.07 |
| 344 | DAR-DIA-076fb6ea-3 |
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.3 ± 0.1 |
| 345 | JIN-POS-6dc588a4-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 | −5.95 ± 0.09 | 4.33 ± 0.07 |
| 346 | MIC-UNK-fc94cdb5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2=O | −5.94 ± 0.10 | 4.33 ± 0.07 |
| 347 | JAG-UCB-a3ef7265-15 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl | −5.9 ± 0.1 | 4.32 ± 0.08 |
| 348 | MAT-POS-500ca5bf-2 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O | −5.9 ± 0.1 | 4.32 ± 0.10 |
| 349 | JOH-UNI-a38a7bdd-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F | −5.9 ± 0.1 | 4.31 ± 0.09 |
| 350 | DAR-DIA-56cf811e-5 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F | −5.9 ± 0.1 | 4.3 ± 0.1 |
| 351 | PET-UNK-e8c7a26f-2 |
|
C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl | −5.9 ± 0.1 | 4.31 ± 0.08 |
| 352 | EDJ-MED-976da9a6-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 | −5.91 ± 0.05 | 4.31 ± 0.04 |
| 353 | MAK-UNK-6ca90168-24 |
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl | −5.91 ± 0.09 | 4.30 ± 0.07 |
| 354 | MIC-UNK-5a93dd5f-7 |
|
CC(=O)N(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.9 ± 0.1 | 4.28 ± 0.08 |
| 355 | JOH-UNI-a38a7bdd-8 |
|
Cc1ccncc1N(CC2CC2C(F)(F)F)C(=O)Cc3cccc(c3)Cl | −5.9 ± 0.2 | 4.3 ± 0.1 |
| 356 | ALP-POS-95b75b4d-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N | −5.9 ± 0.1 | 4.28 ± 0.07 |
| 357 | JOH-UNI-a38a7bdd-2 |
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −5.9 ± 0.1 | 4.3 ± 0.1 |
| 358 | BEN-DND-1e24cf73-1 |
|
c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.1 | 4.27 ± 0.08 |
| 359 | MAK-UNK-f203cb68-4 |
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)C(C)c3cccc(c3)Cl | −5.8 ± 0.1 | 4.26 ± 0.09 |
| 360 | EDJ-MED-c8e7a002-17 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nnc(n3cnc2Cl)O | −5.8 ± 0.1 | 4.25 ± 0.08 |
| 361 | ALP-POS-90e38439-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.83 ± 0.09 | 4.25 ± 0.06 |
| 362 | EDJ-MED-ee07cf00-4 |
|
CC(C(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 | −5.82 ± 0.05 | 4.24 ± 0.03 |
| 363 | MAT-POS-bb423b95-7 |
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.82 ± 0.08 | 4.24 ± 0.06 |
| 364 | NIR-THE-590dedc7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.8 ± 0.2 | 4.2 ± 0.1 |
| 365 | JOH-UNI-a38a7bdd-5 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4F | −5.8 ± 0.1 | 4.23 ± 0.08 |
| 366 | JAN-GHE-83b26c96-22 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.79 ± 0.07 | 4.22 ± 0.05 |
| 367 | ALP-POS-0c2c77e1-1 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −5.79 ± 0.07 | 4.22 ± 0.05 |
| 368 | EDJ-MED-cf4b0d25-4 |
|
CC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −5.79 ± 0.06 | 4.22 ± 0.04 |
| 369 | ALP-POS-8b8a49e1-6 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −5.78 ± 0.06 | 4.21 ± 0.04 |
| 370 | EDG-MED-0da5ad92-16 |
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl | −5.78 ± 0.09 | 4.21 ± 0.07 |
| 371 | JAG-UCB-a3ef7265-8 |
|
Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl | −5.8 ± 0.1 | 4.20 ± 0.10 |
| 372 | EDJ-MED-7bb79bc5-1 |
|
COc1c(c2nnc(n2cn1)O)NC(=O)Cc3cccc(c3)Cl | −5.8 ± 0.1 | 4.20 ± 0.07 |
| 373 | MIC-UNK-42806bd5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.76 ± 0.09 | 4.20 ± 0.06 |
| 374 | JAN-GHE-5a013bed-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2[nH]nnn2 | −5.75 ± 0.08 | 4.19 ± 0.06 |
| 375 | EDG-MED-0da5ad92-10 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.75 ± 0.09 | 4.19 ± 0.07 |
| 376 | PET-UNK-e274cad4-6 |
|
Cn1ccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.75 ± 0.08 | 4.19 ± 0.06 |
| 377 | RUB-POS-1325a9ea-19 |
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.75 ± 0.07 | 4.19 ± 0.05 |
| 378 | MAK-UNK-f203cb68-14 |
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)C(C)C(=O)Nc3cnccc3C | −5.7 ± 0.2 | 4.2 ± 0.2 |
| 379 | BAR-COM-ebf5acce-10 |
|
Cc1ccncc1N(CC[C@H](CO)N)C(=O)Cc2cccc(c2)Cl | −5.7 ± 0.2 | 4.2 ± 0.1 |
| 380 | VLA-UCB-05e51b3f-2 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −5.7 ± 0.1 | 4.2 ± 0.1 |
| 381 | RUB-POS-1325a9ea-15 |
|
Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl | −5.73 ± 0.08 | 4.17 ± 0.06 |
| 382 | JOH-UNI-a38a7bdd-6 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4C(F)(F)F | −5.7 ± 0.1 | 4.16 ± 0.10 |
| 383 | PET-UNK-f92d7c0c-5 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 | −5.7 ± 0.1 | 4.13 ± 0.09 |
| 384 | VLA-UCB-05e51b3f-16 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.1 ± 0.1 |
| 385 | NAU-LAT-e1818702-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −5.6 ± 0.1 | 4.12 ± 0.07 |
| 386 | DAR-DIA-56cf811e-4 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N | −5.6 ± 0.1 | 4.11 ± 0.10 |
| 387 | DAR-DIA-56cf811e-1 |
|
C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.6 ± 0.1 | 4.11 ± 0.10 |
| 388 | PET-UNK-8df914d1-2 |
|
c1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −5.63 ± 0.07 | 4.10 ± 0.05 |
| 389 | RUB-POS-1325a9ea-21 |
|
c1ccc2c(c1)CS(=O)(=O)CC2NC(=O)Cc3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 390 | MAT-POS-0bc33984-2 |
|
CC1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl | −5.6 ± 0.1 | 4.07 ± 0.08 |
| 391 | MIC-UNK-5a93dd5f-4 |
|
CC(=O)NC1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.6 ± 0.2 | 4.0 ± 0.2 |
| 392 | NAU-LAT-a5c7d7cb-6 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 | −5.5 ± 0.2 | 4.0 ± 0.1 |
| 393 | NAU-LAT-a5c7d7cb-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −5.5 ± 0.2 | 4.0 ± 0.1 |
| 394 | MAT-POS-bb423b95-3 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 4.01 ± 0.08 |
| 395 | JAN-GHE-83b26c96-6 |
|
CC(C)c1c(cncn1)NC(=O)C(C)c2cccc(c2)Cl | −5.48 ± 0.09 | 3.99 ± 0.06 |
| 396 | MIC-UNK-08cd9c58-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 | −5.47 ± 0.06 | 3.99 ± 0.04 |
| 397 | MIC-UNK-6ab519a7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.5 ± 0.2 | 4.0 ± 0.1 |
| 398 | JAG-UCB-a3ef7265-4 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl | −5.5 ± 0.1 | 3.98 ± 0.08 |
| 399 | RUB-POS-1325a9ea-5 |
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −5.44 ± 0.06 | 3.96 ± 0.05 |
| 400 | EDJ-MED-6e43a462-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)N | −5.4 ± 0.2 | 3.9 ± 0.1 |