| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 301 | MAT-POS-0bc33984-2 |
|
CC1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl | −6.1 ± 0.1 | 4.48 ± 0.09 |
| 302 | JIN-POS-6dc588a4-20 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2NCCC3 | −6.14 ± 0.08 | 4.48 ± 0.06 |
| 303 | ALP-POS-95b75b4d-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N | −6.1 ± 0.1 | 4.47 ± 0.08 |
| 304 | NAU-LAT-e1818702-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −6.1 ± 0.1 | 4.47 ± 0.09 |
| 305 | JAG-UCB-a3ef7265-8 |
|
Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl | −6.1 ± 0.1 | 4.47 ± 0.10 |
| 306 | JAN-GHE-83b26c96-6 |
|
CC(C)c1c(cncn1)NC(=O)C(C)c2cccc(c2)Cl | −6.1 ± 0.1 | 4.46 ± 0.08 |
| 307 | JOH-UNI-ee5ed7c8-1 |
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.1 ± 0.1 | 4.45 ± 0.10 |
| 308 | ALP-POS-8b8a49e1-6 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.10 ± 0.07 | 4.44 ± 0.05 |
| 309 | VLA-UCB-05e51b3f-16 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.1 ± 0.1 | 4.4 ± 0.1 |
| 310 | JOH-UNI-a38a7bdd-5 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4F | −6.1 ± 0.1 | 4.44 ± 0.10 |
| 311 | DAR-DIA-56cf811e-4 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N | −6.1 ± 0.1 | 4.4 ± 0.1 |
| 312 | VLA-UCB-05e51b3f-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)CN3CCN(CC3)C(=O)C | −6.1 ± 0.3 | 4.4 ± 0.2 |
| 313 | VLA-UCB-05e51b3f-2 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −6.1 ± 0.2 | 4.4 ± 0.1 |
| 314 | JAN-GHE-f4ca5a00-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −6.1 ± 0.1 | 4.41 ± 0.08 |
| 315 | EDJ-MED-976da9a6-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 | −6.03 ± 0.08 | 4.40 ± 0.06 |
| 316 | MAT-POS-bb423b95-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −6.0 ± 0.1 | 4.40 ± 0.08 |
| 317 | ALP-POS-3b848b35-3 |
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl | −6.03 ± 0.10 | 4.40 ± 0.07 |
| 318 | MIC-UNK-8373f97b-2 |
|
c1ccc2c(c1)C(C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 319 | DAR-DIA-56cf811e-3 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 320 | MIC-UNK-5a93dd5f-10 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 321 | BRU-CON-67e07230-1 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 | −6.00 ± 0.08 | 4.37 ± 0.06 |
| 322 | RAL-THA-2d450e86-22 |
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.00 ± 0.07 | 4.37 ± 0.05 |
| 323 | EDJ-MED-49816e9b-5 |
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl | −6.0 ± 0.1 | 4.37 ± 0.08 |
| 324 | EDJ-MED-976da9a6-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 | −5.99 ± 0.06 | 4.36 ± 0.04 |
| 325 | JOH-UNI-6fede743-3 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.99 ± 0.09 | 4.36 ± 0.07 |
| 326 | PET-UNK-f92d7c0c-3 |
|
CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl | −6.0 ± 0.1 | 4.36 ± 0.08 |
| 327 | MAK-UNK-f203cb68-4 |
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)C(C)c3cccc(c3)Cl | −6.0 ± 0.1 | 4.4 ± 0.1 |
| 328 | JOH-UNI-ee5ed7c8-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N | −6.0 ± 0.1 | 4.34 ± 0.10 |
| 329 | EDJ-MED-ee07cf00-13 |
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.0 ± 0.2 | 4.3 ± 0.1 |
| 330 | EDJ-MED-c8e7a002-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 | −5.96 ± 0.08 | 4.34 ± 0.06 |
| 331 | ALP-POS-90e38439-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.95 ± 0.09 | 4.33 ± 0.06 |
| 332 | EDG-MED-0da5ad92-12 |
|
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl | −5.95 ± 0.09 | 4.33 ± 0.06 |
| 333 | PET-UNK-8df914d1-4 |
|
Cn1cncc1NC(=O)Cc2cccc(c2)Cl | −5.95 ± 0.07 | 4.33 ± 0.05 |
| 334 | JAN-GHE-5a013bed-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2[nH]nnn2 | −5.93 ± 0.08 | 4.32 ± 0.06 |
| 335 | RUB-POS-1325a9ea-19 |
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.93 ± 0.07 | 4.32 ± 0.05 |
| 336 | EDJ-MED-c8e7a002-4 |
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl | −5.93 ± 0.07 | 4.32 ± 0.05 |
| 337 | JIN-POS-6dc588a4-6 |
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.92 ± 0.07 | 4.31 ± 0.05 |
| 338 | MIC-UNK-6ab519a7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.9 ± 0.2 | 4.3 ± 0.2 |
| 339 | MIC-UNK-4c7b8ba7-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCCNC2=O | −5.9 ± 0.1 | 4.29 ± 0.10 |
| 340 | RUB-POS-1325a9ea-21 |
|
c1ccc2c(c1)CS(=O)(=O)CC2NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.1 | 4.28 ± 0.09 |
| 341 | EDJ-MED-ee07cf00-4 |
|
CC(C(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 | −5.84 ± 0.06 | 4.25 ± 0.05 |
| 342 | JOH-UNI-ee5ed7c8-4 |
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.8 ± 0.1 | 4.25 ± 0.09 |
| 343 | JAN-GHE-83b26c96-22 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.83 ± 0.07 | 4.25 ± 0.05 |
| 344 | EDJ-MED-6e43a462-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)N | −5.8 ± 0.1 | 4.2 ± 0.1 |
| 345 | ADA-UNI-f8e79267-8 |
|
CS(=O)(=O)NCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −5.8 ± 0.1 | 4.22 ± 0.10 |
| 346 | DAR-DIA-56cf811e-5 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F | −5.8 ± 0.2 | 4.2 ± 0.1 |
| 347 | JOH-UNI-a38a7bdd-8 |
|
Cc1ccncc1N(CC2CC2C(F)(F)F)C(=O)Cc3cccc(c3)Cl | −5.8 ± 0.1 | 4.20 ± 0.09 |
| 348 | RUB-POS-1325a9ea-15 |
|
Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl | −5.77 ± 0.09 | 4.20 ± 0.06 |
| 349 | MAK-UNK-6ca90168-24 |
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl | −5.7 ± 0.1 | 4.18 ± 0.07 |
| 350 | MAT-POS-bb423b95-6 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.72 ± 0.09 | 4.17 ± 0.07 |
| 351 | ADA-UCB-6c2cb422-8 |
|
COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 | −5.7 ± 0.2 | 4.2 ± 0.1 |
| 352 | ALP-POS-0c2c77e1-1 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −5.70 ± 0.08 | 4.15 ± 0.06 |
| 353 | JAG-UCB-a3ef7265-4 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl | −5.7 ± 0.1 | 4.14 ± 0.09 |
| 354 | EDG-MED-0da5ad92-13 |
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl | −5.68 ± 0.09 | 4.14 ± 0.07 |
| 355 | BEN-DND-1e24cf73-3 |
|
Cc1ncc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.13 ± 0.09 |
| 356 | RUB-POS-1325a9ea-6 |
|
c1ccc2c(c1)CNCC2NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.1 ± 0.1 |
| 357 | JAG-UCB-a3ef7265-15 |
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl | −5.7 ± 0.1 | 4.12 ± 0.08 |
| 358 | JOH-UNI-a38a7bdd-6 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4C(F)(F)F | −5.6 ± 0.1 | 4.11 ± 0.08 |
| 359 | EDJ-MED-cf4b0d25-4 |
|
CC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −5.62 ± 0.05 | 4.09 ± 0.04 |
| 360 | RUB-POS-1325a9ea-7 |
|
c1ccc2c(c1)CNC(=O)C2NC(=O)Cc3cccc(c3)Cl | −5.62 ± 0.10 | 4.09 ± 0.07 |
| 361 | NAU-LAT-a5c7d7cb-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N3CCN(CC3)C(=O)C | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 362 | NAU-LAT-4ce8bf23-2 |
|
c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 363 | PET-UNK-8df914d1-2 |
|
c1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −5.59 ± 0.08 | 4.07 ± 0.05 |
| 364 | MIC-UNK-08cd9c58-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 | −5.58 ± 0.06 | 4.07 ± 0.05 |
| 365 | JOH-UNI-a38a7bdd-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F | −5.6 ± 0.1 | 4.07 ± 0.08 |
| 366 | MAK-UNK-f203cb68-21 |
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)C(C)c3cccc(c3)Cl)C | −5.5 ± 0.1 | 4.04 ± 0.10 |
| 367 | EDJ-MED-c8e7a002-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 | −5.5 ± 0.1 | 4.04 ± 0.09 |
| 368 | MAK-UNK-ffc90da7-5 |
|
CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 | −5.52 ± 0.09 | 4.02 ± 0.07 |
| 369 | EDG-MED-0da5ad92-10 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.51 ± 0.09 | 4.02 ± 0.07 |
| 370 | MAT-POS-f7918075-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 | −5.48 ± 0.08 | 3.99 ± 0.06 |
| 371 | PET-UNK-e8c7a26f-2 |
|
C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl | −5.5 ± 0.1 | 3.98 ± 0.08 |
| 372 | MIC-UNK-42806bd5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC2=O | −5.46 ± 0.09 | 3.98 ± 0.07 |
| 373 | BAR-COM-ebf5acce-13 |
|
Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 3.97 ± 0.09 |
| 374 | DAR-DIA-076fb6ea-8 |
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.4 ± 0.1 | 4.0 ± 0.1 |
| 375 | DAR-DIA-076fb6ea-1 |
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.4 ± 0.1 | 4.0 ± 0.1 |
| 376 | JOH-UNI-ee5ed7c8-11 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F | −5.4 ± 0.1 | 4.0 ± 0.1 |
| 377 | MIC-UNK-5a93dd5f-11 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC(CC4)N5CCCCC5 | −5.4 ± 0.3 | 4.0 ± 0.2 |
| 378 | NAU-LAT-a5c7d7cb-2 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.4 ± 0.2 | 3.9 ± 0.2 |
| 379 | ALP-POS-90e38439-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.4 ± 0.1 | 3.94 ± 0.09 |
| 380 | MAK-UNK-f203cb68-20 |
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)C(C)c3cccc(c3)Cl | −5.4 ± 0.1 | 3.94 ± 0.10 |
| 381 | PET-UNK-12d8d43f-1 |
|
c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl | −5.40 ± 0.10 | 3.93 ± 0.07 |
| 382 | BEN-DND-1e24cf73-5 |
|
c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F | −5.4 ± 0.1 | 3.93 ± 0.07 |
| 383 | DAR-DIA-56cf811e-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C | −5.4 ± 0.1 | 3.9 ± 0.1 |
| 384 | VLA-UCB-05e51b3f-15 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 385 | MAK-UNK-f203cb68-22 |
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)C(C)c3cccc(c3)Cl | −5.38 ± 0.10 | 3.92 ± 0.07 |
| 386 | EDJ-MED-c8e7a002-17 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nnc(n3cnc2Cl)O | −5.4 ± 0.1 | 3.91 ± 0.08 |
| 387 | DAR-DIA-076fb6ea-7 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C | −5.4 ± 0.1 | 3.90 ± 0.09 |
| 388 | EDJ-MED-c8e7a002-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)n[nH]2 | −5.36 ± 0.09 | 3.90 ± 0.07 |
| 389 | JAN-GHE-83b26c96-2 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C | −5.4 ± 0.1 | 3.90 ± 0.08 |
| 390 | BAR-COM-ebf5acce-15 |
|
Cc1ccncc1N(C[C@H](CN)O)C(=O)Cc2cccc(c2)Cl | −5.3 ± 0.3 | 3.9 ± 0.2 |
| 391 | MAK-UNK-f203cb68-14 |
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)C(C)C(=O)Nc3cnccc3C | −5.3 ± 0.2 | 3.9 ± 0.2 |
| 392 | BEN-DND-1e24cf73-1 |
|
c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl | −5.3 ± 0.1 | 3.85 ± 0.07 |
| 393 | MAT-POS-500ca5bf-2 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O | −5.3 ± 0.1 | 3.85 ± 0.09 |
| 394 | JOH-UNI-6fede743-2 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F | −5.3 ± 0.1 | 3.8 ± 0.1 |
| 395 | JIN-POS-6dc588a4-8 |
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl | −5.28 ± 0.08 | 3.84 ± 0.06 |
| 396 | PET-UNK-f4e47ebd-1 |
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 | −5.27 ± 0.08 | 3.84 ± 0.06 |
| 397 | DAR-DIA-076fb6ea-13 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN(C)C | −5.2 ± 0.2 | 3.8 ± 0.2 |
| 398 | RUB-POS-1325a9ea-23 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.22 ± 0.10 | 3.80 ± 0.07 |
| 399 | DAR-DIA-56cf811e-6 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 400 | PET-UNK-8df914d1-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 | −5.2 ± 0.1 | 3.76 ± 0.08 |