| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 201 | RIT-UNK-fa3975ff-1 |
|
COc1ccnc(c1)NC(=O)C(C#N)c2cccc(c2)Cl | −6.9 ± 0.1 | 5.05 ± 0.08 |
| 202 | JAN-GHE-83b26c96-3 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 | −6.91 ± 0.08 | 5.03 ± 0.06 |
| 203 | RUB-POS-1325a9ea-9 |
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.9 ± 0.1 | 5.03 ± 0.08 |
| 204 | JIN-POS-6dc588a4-23 |
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl | −6.90 ± 0.08 | 5.03 ± 0.06 |
| 205 | NAU-LAT-a5c7d7cb-6 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 | −6.9 ± 0.2 | 5.0 ± 0.1 |
| 206 | MAK-UNK-6ca90168-23 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N | −6.89 ± 0.09 | 5.02 ± 0.07 |
| 207 | MAK-UNK-f203cb68-3 |
|
Cc1ccncc1NC(=O)CC(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −6.9 ± 0.1 | 5.0 ± 0.1 |
| 208 | EDJ-MED-ee07cf00-16 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl | −6.88 ± 0.08 | 5.01 ± 0.06 |
| 209 | ANN-UNI-98d2bf15-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N | −6.88 ± 0.09 | 5.01 ± 0.06 |
| 210 | ROB-UNI-daaf9793-4 |
|
c1ccc2c(c1)CC(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.9 ± 0.1 | 5.01 ± 0.08 |
| 211 | ROB-UNI-daaf9793-2 |
|
c1ccc2c(c1)C(CC(=O)N2)NC(=O)Cc3cccc(c3)Cl | −6.9 ± 0.2 | 5.0 ± 0.1 |
| 212 | NAU-LAT-e1818702-7 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −6.9 ± 0.1 | 5.00 ± 0.08 |
| 213 | MAT-POS-14ad9fe9-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 | −6.86 ± 0.06 | 4.99 ± 0.04 |
| 214 | BAR-COM-ebf5acce-14 |
|
Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl | −6.8 ± 0.1 | 4.99 ± 0.08 |
| 215 | JOH-UNI-3fc3434e-5 |
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −6.8 ± 0.2 | 5.0 ± 0.1 |
| 216 | MAT-POS-f7918075-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cn3 | −6.82 ± 0.07 | 4.97 ± 0.05 |
| 217 | RUB-POS-1325a9ea-20 |
|
c1ccc2c(c1)COCC2NC(=O)Cc3cccc(c3)Cl | −6.80 ± 0.06 | 4.96 ± 0.04 |
| 218 | EDJ-MED-49816e9b-2 |
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C | −6.79 ± 0.09 | 4.95 ± 0.07 |
| 219 | PET-UNK-f92d7c0c-5 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 | −6.8 ± 0.1 | 4.93 ± 0.09 |
| 220 | TRY-UNI-2eddb1ff-5 |
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl | −6.77 ± 0.09 | 4.93 ± 0.07 |
| 221 | PET-UNK-b1ef24dc-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 | −6.76 ± 0.06 | 4.93 ± 0.04 |
| 222 | DAR-DIA-076fb6ea-15 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S | −6.8 ± 0.1 | 4.92 ± 0.09 |
| 223 | MAK-UNK-ffc90da7-9 |
|
CC1C(CCO1)SCC(C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl | −6.76 ± 0.07 | 4.92 ± 0.05 |
| 224 | DAR-DIA-076fb6ea-12 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/CN4CCCCC4 | −6.8 ± 0.2 | 4.9 ± 0.2 |
| 225 | EDJ-MED-6e43a462-13 |
|
CN(C)c1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −6.7 ± 0.2 | 4.9 ± 0.1 |
| 226 | MIC-UNK-8373f97b-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCC3NC2=O | −6.7 ± 0.1 | 4.90 ± 0.08 |
| 227 | JAG-UCB-a3ef7265-2 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl | −6.7 ± 0.1 | 4.89 ± 0.08 |
| 228 | MIC-UNK-5a93dd5f-9 |
|
CN(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.7 ± 0.2 | 4.9 ± 0.1 |
| 229 | MAT-POS-e1b5ac6b-1 |
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl | −6.71 ± 0.09 | 4.89 ± 0.06 |
| 230 | ROB-UNI-daaf9793-3 |
|
c1ccc2c(c1)CC(=CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.69 ± 0.08 | 4.88 ± 0.06 |
| 231 | JIN-POS-6dc588a4-7 |
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl | −6.7 ± 0.1 | 4.87 ± 0.08 |
| 232 | ALP-POS-95b75b4d-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl | −6.66 ± 0.08 | 4.85 ± 0.06 |
| 233 | JIN-POS-6dc588a4-21 |
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl | −6.65 ± 0.07 | 4.85 ± 0.05 |
| 234 | MAT-POS-a13804f0-1 |
|
Cc1nc2n(n1)CC(CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.65 ± 0.07 | 4.85 ± 0.05 |
| 235 | SAM-UNK-2684b532-6 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F | −6.6 ± 0.1 | 4.84 ± 0.08 |
| 236 | MAT-POS-3cc264b0-1 |
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl | −6.64 ± 0.09 | 4.84 ± 0.07 |
| 237 | JOH-UNI-a38a7bdd-2 |
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.84 ± 0.10 |
| 238 | PET-UNK-158bee2a-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −6.64 ± 0.08 | 4.83 ± 0.06 |
| 239 | MAT-POS-bb423b95-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl | −6.63 ± 0.07 | 4.83 ± 0.05 |
| 240 | ALP-POS-95b75b4d-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −6.62 ± 0.07 | 4.83 ± 0.05 |
| 241 | MIC-UNK-66895286-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 | −6.6 ± 0.1 | 4.82 ± 0.08 |
| 242 | EDJ-MED-c8e7a002-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccc3F)n[nH]2 | −6.6 ± 0.1 | 4.82 ± 0.08 |
| 243 | EDJ-MED-cf4b0d25-3 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 | −6.61 ± 0.07 | 4.81 ± 0.05 |
| 244 | EDJ-MED-a364e151-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 | −6.60 ± 0.08 | 4.81 ± 0.05 |
| 245 | JAN-GHE-83b26c96-5 |
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl | −6.59 ± 0.08 | 4.80 ± 0.06 |
| 246 | EDJ-MED-ee07cf00-17 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 | −6.59 ± 0.06 | 4.80 ± 0.05 |
| 247 | MIC-UNK-42806bd5-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −6.6 ± 0.1 | 4.79 ± 0.09 |
| 248 | RUB-POS-1325a9ea-16 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.58 ± 0.09 | 4.79 ± 0.07 |
| 249 | MIC-UNK-d935700b-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 | −6.6 ± 0.1 | 4.78 ± 0.08 |
| 250 | MAT-POS-4211dce8-1 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.78 ± 0.07 |
| 251 | MIC-UNK-fc94cdb5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2=O | −6.6 ± 0.1 | 4.78 ± 0.08 |
| 252 | EDG-MED-0da5ad92-21 |
|
Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl | −6.6 ± 0.1 | 4.78 ± 0.09 |
| 253 | JAG-UCB-a3ef7265-9 |
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl | −6.6 ± 0.1 | 4.8 ± 0.1 |
| 254 | MAT-POS-1e5f28a7-1 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC | −6.56 ± 0.08 | 4.78 ± 0.06 |
| 255 | JIN-POS-6dc588a4-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 | −6.56 ± 0.06 | 4.78 ± 0.05 |
| 256 | MAT-POS-f7918075-6 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.54 ± 0.07 | 4.76 ± 0.05 |
| 257 | EDJ-MED-50fe53e8-3 |
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl | −6.53 ± 0.09 | 4.76 ± 0.07 |
| 258 | VLA-UNK-4cf5aa07-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −6.52 ± 0.08 | 4.75 ± 0.06 |
| 259 | VLA-UNK-4cf5aa07-2 |
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl | −6.52 ± 0.08 | 4.75 ± 0.06 |
| 260 | ALP-POS-8b8a49e1-7 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCC(=O)C2 | −6.5 ± 0.1 | 4.75 ± 0.08 |
| 261 | MAT-POS-bb423b95-7 |
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.51 ± 0.08 | 4.74 ± 0.06 |
| 262 | MAT-POS-afd4d4fd-1 |
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.51 ± 0.05 | 4.74 ± 0.04 |
| 263 | JIN-POS-6dc588a4-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 | −6.50 ± 0.08 | 4.74 ± 0.06 |
| 264 | EDJ-MED-ee07cf00-8 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N | −6.49 ± 0.08 | 4.73 ± 0.06 |
| 265 | EDJ-MED-ee07cf00-1 |
|
Cn1c(=O)ccn(c1=O)CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.49 ± 0.08 | 4.73 ± 0.06 |
| 266 | SAM-UNK-2684b532-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −6.49 ± 0.07 | 4.73 ± 0.05 |
| 267 | MIC-UNK-5a93dd5f-7 |
|
CC(=O)N(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.5 ± 0.2 | 4.7 ± 0.1 |
| 268 | RUB-POS-1325a9ea-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 | −6.47 ± 0.08 | 4.72 ± 0.05 |
| 269 | TRY-UNI-714a760b-6 |
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.47 ± 0.07 | 4.71 ± 0.05 |
| 270 | EDJ-MED-c8e7a002-6 |
|
Cc1c2c([nH]nc2NC(=O)Cc3cccc(c3)Cl)n(n1)C | −6.46 ± 0.10 | 4.71 ± 0.07 |
| 271 | JIN-POS-6dc588a4-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 | −6.45 ± 0.10 | 4.70 ± 0.07 |
| 272 | JIN-POS-6dc588a4-15 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 | −6.44 ± 0.08 | 4.69 ± 0.06 |
| 273 | MAT-POS-bb423b95-5 |
|
CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.42 ± 0.07 | 4.68 ± 0.05 |
| 274 | MIC-UNK-8373f97b-4 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCCC3NC2=O | −6.39 ± 0.10 | 4.65 ± 0.07 |
| 275 | RUB-POS-1325a9ea-18 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F | −6.38 ± 0.07 | 4.65 ± 0.05 |
| 276 | MAT-POS-199e2e7c-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 | −6.33 ± 0.06 | 4.61 ± 0.04 |
| 277 | DAR-DIA-076fb6ea-3 |
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 278 | EDG-MED-0da5ad92-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 | −6.31 ± 0.06 | 4.60 ± 0.04 |
| 279 | MAK-UNK-f203cb68-9 |
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 280 | JIN-POS-6dc588a4-19 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −6.31 ± 0.09 | 4.60 ± 0.07 |
| 281 | WIL-UNI-2e73223c-4 |
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 282 | JOH-UNI-50ce7ec3-5 |
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F | −6.3 ± 0.2 | 4.6 ± 0.2 |
| 283 | JIN-POS-6dc588a4-9 |
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl | −6.29 ± 0.06 | 4.58 ± 0.04 |
| 284 | RUB-POS-1325a9ea-22 |
|
c1ccc2c(c1)C(=NC2=O)NC(=O)Cc3cccc(c3)Cl | −6.3 ± 0.1 | 4.58 ± 0.09 |
| 285 | EDJ-MED-6e43a462-12 |
|
CNc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −6.3 ± 0.1 | 4.58 ± 0.10 |
| 286 | EDJ-MED-6e43a462-1 |
|
COc1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −6.3 ± 0.1 | 4.6 ± 0.1 |
| 287 | TRY-UNI-714a760b-18 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2)Cl | −6.26 ± 0.07 | 4.56 ± 0.05 |
| 288 | JIN-POS-6dc588a4-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −6.24 ± 0.09 | 4.55 ± 0.07 |
| 289 | PET-UNK-a692de38-1 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N | −6.2 ± 0.1 | 4.54 ± 0.08 |
| 290 | ALP-POS-8b8a49e1-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −6.2 ± 0.1 | 4.54 ± 0.09 |
| 291 | EDG-MED-0da5ad92-15 |
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl | −6.22 ± 0.10 | 4.53 ± 0.07 |
| 292 | NAU-LAT-e1818702-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 | −6.2 ± 0.1 | 4.52 ± 0.07 |
| 293 | MAT-POS-fce787c2-1 |
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.19 ± 0.07 | 4.51 ± 0.05 |
| 294 | SAM-UNK-2684b532-5 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F | −6.19 ± 0.10 | 4.51 ± 0.07 |
| 295 | EDJ-MED-6e43a462-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)F | −6.2 ± 0.1 | 4.51 ± 0.08 |
| 296 | JIN-POS-6dc588a4-3 |
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.18 ± 0.08 | 4.50 ± 0.06 |
| 297 | JAN-GHE-83b26c96-10 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C | −6.2 ± 0.1 | 4.50 ± 0.09 |
| 298 | PET-UNK-ac320b15-4 |
|
c1cc(cc(c1)Cl)[C@@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 299 | EDJ-MED-7bb79bc5-1 |
|
COc1c(c2nnc(n2cn1)O)NC(=O)Cc3cccc(c3)Cl | −6.2 ± 0.1 | 4.49 ± 0.08 |
| 300 | EDG-MED-0da5ad92-16 |
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl | −6.15 ± 0.10 | 4.48 ± 0.07 |