| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 301 | NAU-LAT-a5c7d7cb-12 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −6.0 ± 0.1 | 4.36 ± 0.08 |
| 302 | EDJ-MED-6e43a462-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)F | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 303 | JOH-UNI-ee5ed7c8-5 |
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.3 ± 0.2 |
| 304 | EDG-MED-0da5ad92-1 |
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl | −6.0 ± 0.2 | 4.3 ± 0.1 |
| 305 | EDG-MED-0da5ad92-17 |
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N | −6.0 ± 0.1 | 4.3 ± 0.1 |
| 306 | JIN-POS-6dc588a4-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 | −6.0 ± 0.1 | 4.34 ± 0.08 |
| 307 | PET-UNK-f92d7c0c-2 |
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.2 | 4.3 ± 0.1 |
| 308 | RAL-THA-2d450e86-22 |
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −5.9 ± 0.1 | 4.31 ± 0.09 |
| 309 | PET-UNK-f92d7c0c-4 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 | −5.9 ± 0.2 | 4.3 ± 0.1 |
| 310 | RUB-POS-1325a9ea-9 |
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.1 | 4.3 ± 0.1 |
| 311 | DAR-DIA-56cf811e-5 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F | −5.9 ± 0.3 | 4.3 ± 0.2 |
| 312 | PET-UNK-f92d7c0c-8 |
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.2 | 4.3 ± 0.1 |
| 313 | MAK-UNK-ffc90da7-9 |
|
CC1C(CCO1)SCC(C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl | −5.9 ± 0.1 | 4.29 ± 0.07 |
| 314 | EDJ-MED-c8e7a002-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 | −5.9 ± 0.1 | 4.27 ± 0.09 |
| 315 | EDG-MED-0da5ad92-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 | −5.86 ± 0.08 | 4.27 ± 0.06 |
| 316 | EDJ-MED-6e43a462-2 |
|
COc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −5.9 ± 0.2 | 4.3 ± 0.1 |
| 317 | JOH-UNI-a38a7bdd-6 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4C(F)(F)F | −5.8 ± 0.1 | 4.3 ± 0.1 |
| 318 | JOH-UNI-ee5ed7c8-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −5.8 ± 0.2 | 4.3 ± 0.1 |
| 319 | ALP-POS-8b8a49e1-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −5.8 ± 0.2 | 4.3 ± 0.1 |
| 320 | MAK-UNK-6ca90168-24 |
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl | −5.8 ± 0.1 | 4.25 ± 0.10 |
| 321 | BAR-COM-0f94fc3d-38 |
|
CCC(c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O | −5.8 ± 0.1 | 4.2 ± 0.1 |
| 322 | EDG-MED-0da5ad92-16 |
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl | −5.83 ± 0.08 | 4.25 ± 0.06 |
| 323 | JAN-GHE-83b26c96-1 |
|
CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C | −5.8 ± 0.2 | 4.2 ± 0.1 |
| 324 | PET-UNK-f4e47ebd-1 |
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 | −5.8 ± 0.1 | 4.24 ± 0.10 |
| 325 | MAT-POS-bb423b95-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −5.8 ± 0.1 | 4.23 ± 0.08 |
| 326 | EDJ-MED-50fe53e8-3 |
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl | −5.8 ± 0.1 | 4.2 ± 0.1 |
| 327 | VLA-UNK-411a133b-2 |
|
Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl | −5.8 ± 0.1 | 4.2 ± 0.1 |
| 328 | SAM-UNK-2684b532-5 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F | −5.8 ± 0.1 | 4.22 ± 0.08 |
| 329 | JAN-GHE-f4ca5a00-16 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 | −5.8 ± 0.2 | 4.2 ± 0.1 |
| 330 | EDJ-MED-a364e151-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 | −5.8 ± 0.1 | 4.21 ± 0.10 |
| 331 | EDG-MED-0da5ad92-18 |
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N | −5.8 ± 0.1 | 4.21 ± 0.09 |
| 332 | ALP-POS-90e38439-3 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −5.8 ± 0.1 | 4.2 ± 0.1 |
| 333 | EDJ-MED-a364e151-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 | −5.8 ± 0.1 | 4.20 ± 0.08 |
| 334 | PET-UNK-e274cad4-6 |
|
Cn1ccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.17 ± 0.09 |
| 335 | JOH-UNI-3fc3434e-1 |
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.2 | 4.2 ± 0.1 |
| 336 | EDJ-MED-49816e9b-2 |
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C | −5.7 ± 0.1 | 4.16 ± 0.08 |
| 337 | JAN-GHE-5a013bed-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2[nH]nnn2 | −5.70 ± 0.09 | 4.15 ± 0.06 |
| 338 | EDJ-MED-c8e7a002-3 |
|
COc1ccc2c(c1)n[nH]c2NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.2 | 4.2 ± 0.2 |
| 339 | JIN-POS-6dc588a4-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccn3 | −5.69 ± 0.07 | 4.15 ± 0.05 |
| 340 | EDG-MED-0da5ad92-10 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.7 ± 0.2 | 4.1 ± 0.1 |
| 341 | JIN-POS-6dc588a4-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −5.68 ± 0.09 | 4.14 ± 0.07 |
| 342 | PET-UNK-e44ffd04-1 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.14 ± 0.08 |
| 343 | MAT-POS-bb423b95-6 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.1 ± 0.1 |
| 344 | SAM-UNK-2684b532-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl | −5.7 ± 0.1 | 4.13 ± 0.07 |
| 345 | JIN-POS-6dc588a4-6 |
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.67 ± 0.09 | 4.13 ± 0.06 |
| 346 | JOH-UNI-3fc3434e-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −5.7 ± 0.1 | 4.1 ± 0.1 |
| 347 | TRY-UNI-714a760b-18 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2)Cl | −5.65 ± 0.06 | 4.11 ± 0.04 |
| 348 | BEN-DND-1e24cf73-6 |
|
COc1cccc(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 349 | ADA-UNI-f8e79267-7 |
|
CS(=O)(=O)NCCOC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −5.6 ± 0.3 | 4.1 ± 0.2 |
| 350 | MAK-UNK-f203cb68-4 |
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)C(C)c3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 351 | VLA-UCB-05e51b3f-17 |
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 352 | ADA-UNI-f8e79267-11 |
|
CNCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 353 | ALP-POS-90e38439-1 |
|
c1ccc2c(c1)C(C(=O)N2)NC(=O)Cc3cccc(c3)Cl | −5.6 ± 0.2 | 4.1 ± 0.1 |
| 354 | PET-UNK-158bee2a-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −5.6 ± 0.1 | 4.06 ± 0.07 |
| 355 | JIN-POS-6dc588a4-18 |
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 4.02 ± 0.10 |
| 356 | TRY-UNI-2eddb1ff-4 |
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl | −5.5 ± 0.1 | 4.02 ± 0.10 |
| 357 | EDJ-MED-976da9a6-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 | −5.5 ± 0.1 | 4.0 ± 0.1 |
| 358 | ALP-POS-0c2c77e1-1 |
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl | −5.50 ± 0.08 | 4.01 ± 0.06 |
| 359 | NAU-LAT-e1818702-8 |
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 3.99 ± 0.09 |
| 360 | JOH-UNI-ee5ed7c8-8 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N | −5.5 ± 0.1 | 3.99 ± 0.09 |
| 361 | VLA-UNK-4cf5aa07-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 3.99 ± 0.09 |
| 362 | JOH-UNI-6fede743-3 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.5 ± 0.1 | 4.0 ± 0.1 |
| 363 | MAK-UNK-c749d764-32 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl | −5.5 ± 0.1 | 4.0 ± 0.1 |
| 364 | MIC-UNK-8373f97b-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCC3NC2=O | −5.5 ± 0.1 | 3.97 ± 0.07 |
| 365 | JOH-UNI-ee5ed7c8-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N | −5.5 ± 0.2 | 4.0 ± 0.1 |
| 366 | NAU-LAT-e1818702-7 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −5.4 ± 0.2 | 4.0 ± 0.1 |
| 367 | PET-UNK-f92d7c0c-6 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 368 | RUB-POS-1325a9ea-20 |
|
c1ccc2c(c1)COCC2NC(=O)Cc3cccc(c3)Cl | −5.41 ± 0.06 | 3.94 ± 0.05 |
| 369 | DAR-DIA-076fb6ea-16 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 370 | ANN-UNI-98d2bf15-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N | −5.4 ± 0.1 | 3.93 ± 0.09 |
| 371 | JAN-GHE-83b26c96-22 |
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl | −5.39 ± 0.08 | 3.93 ± 0.06 |
| 372 | JIN-POS-6dc588a4-23 |
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl | −5.4 ± 0.1 | 3.9 ± 0.1 |
| 373 | NAU-LAT-e1818702-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 | −5.4 ± 0.1 | 3.92 ± 0.09 |
| 374 | EDJ-MED-49816e9b-3 |
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 375 | JOH-UNI-6fede743-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 376 | MAK-UNK-ffc90da7-3 |
|
CC(C)OCC(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC | −5.4 ± 0.2 | 3.9 ± 0.1 |
| 377 | MIC-UNK-6ab519a7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.3 ± 0.2 | 3.9 ± 0.1 |
| 378 | BAR-COM-ebf5acce-11 |
|
Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl | −5.3 ± 0.3 | 3.9 ± 0.2 |
| 379 | JOH-UNI-abfda500-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)O | −5.3 ± 0.2 | 3.9 ± 0.1 |
| 380 | JAN-GHE-83b26c96-3 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 | −5.3 ± 0.1 | 3.87 ± 0.08 |
| 381 | EDJ-MED-6e43a462-1 |
|
COc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −5.3 ± 0.2 | 3.9 ± 0.1 |
| 382 | EDG-MED-0da5ad92-5 |
|
Cc1ccncc1NC(=O)C(CO)c2cccc(c2)Cl | −5.3 ± 0.1 | 3.84 ± 0.08 |
| 383 | JIN-POS-6dc588a4-19 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −5.3 ± 0.1 | 3.8 ± 0.1 |
| 384 | JAG-UCB-a3ef7265-17 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −5.3 ± 0.1 | 3.8 ± 0.1 |
| 385 | EDJ-MED-c8e7a002-6 |
|
Cc1c2c([nH]nc2NC(=O)Cc3cccc(c3)Cl)n(n1)C | −5.3 ± 0.2 | 3.8 ± 0.1 |
| 386 | BEN-DND-1e24cf73-4 |
|
COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl | −5.2 ± 0.2 | 3.8 ± 0.2 |
| 387 | ALP-POS-95b75b4d-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 388 | MIC-UNK-5a93dd5f-10 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 389 | BAR-COM-ebf5acce-15 |
|
Cc1ccncc1N(C[C@H](CN)O)C(=O)Cc2cccc(c2)Cl | −5.2 ± 0.3 | 3.8 ± 0.2 |
| 390 | MAT-POS-bb423b95-5 |
|
CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −5.21 ± 0.07 | 3.79 ± 0.05 |
| 391 | NAU-LAT-a5c7d7cb-2 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 392 | JOH-UNI-ee5ed7c8-13 |
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −5.2 ± 0.2 | 3.8 ± 0.1 |
| 393 | PET-UNK-8df914d1-4 |
|
Cn1cncc1NC(=O)Cc2cccc(c2)Cl | −5.17 ± 0.08 | 3.77 ± 0.06 |
| 394 | MAT-POS-3cc264b0-1 |
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl | −5.2 ± 0.1 | 3.76 ± 0.10 |
| 395 | JAN-GHE-5a013bed-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 | −5.2 ± 0.3 | 3.8 ± 0.2 |
| 396 | MAR-TRE-f6f5f473-93 |
|
Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl | −5.2 ± 0.3 | 3.8 ± 0.2 |
| 397 | EDG-MED-0da5ad92-14 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −5.1 ± 0.1 | 3.75 ± 0.08 |
| 398 | JOH-UNI-3fc3434e-13 |
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −5.1 ± 0.2 | 3.7 ± 0.1 |
| 399 | NIR-THE-590dedc7-1 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −5.1 ± 0.2 | 3.7 ± 0.1 |
| 400 | JOH-UNI-50ce7ec3-3 |
|
C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl | −5.1 ± 0.3 | 3.7 ± 0.2 |