| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 201 | ALP-POS-8b8a49e1-7 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCC(=O)C2 | −6.9 ± 0.1 | 5.03 ± 0.08 |
| 202 | EDJ-MED-ee07cf00-16 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl | −6.91 ± 0.08 | 5.03 ± 0.06 |
| 203 | JAN-GHE-5a013bed-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl | −6.91 ± 0.08 | 5.03 ± 0.06 |
| 204 | SAM-UNK-2684b532-6 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F | −6.91 ± 0.08 | 5.03 ± 0.06 |
| 205 | ROB-UNI-daaf9793-4 |
|
c1ccc2c(c1)CC(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.9 ± 0.1 | 5.03 ± 0.07 |
| 206 | MAR-TRE-f6f5f473-93 |
|
Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl | −6.9 ± 0.2 | 5.0 ± 0.1 |
| 207 | JAN-GHE-83b26c96-3 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 | −6.89 ± 0.09 | 5.02 ± 0.07 |
| 208 | JAN-GHE-83b26c96-4 |
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl | −6.9 ± 0.1 | 5.01 ± 0.07 |
| 209 | ANN-UNI-98d2bf15-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N | −6.88 ± 0.09 | 5.01 ± 0.06 |
| 210 | TRY-UNI-9f475305-7 |
|
Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 | −6.9 ± 0.2 | 5.0 ± 0.1 |
| 211 | RAL-THA-2d450e86-19 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl | −6.86 ± 0.03 | 5.00 ± 0.02 |
| 212 | PET-UNK-ac320b15-4 |
|
c1cc(cc(c1)Cl)[C@@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 | −6.9 ± 0.2 | 5.0 ± 0.1 |
| 213 | DAR-DIA-076fb6ea-11 |
|
CN(C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.8 ± 0.2 | 5.0 ± 0.2 |
| 214 | PET-UNK-f92d7c0c-6 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 | −6.8 ± 0.1 | 4.99 ± 0.08 |
| 215 | ALP-POS-95b75b4d-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl | −6.84 ± 0.09 | 4.98 ± 0.06 |
| 216 | MIC-UNK-5a93dd5f-1 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CC5CCCC5C4 | −6.8 ± 0.1 | 4.98 ± 0.10 |
| 217 | NAU-LAT-e1818702-4 |
|
c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F | −6.8 ± 0.1 | 4.98 ± 0.07 |
| 218 | JOH-UNI-ee5ed7c8-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N | −6.8 ± 0.1 | 4.97 ± 0.10 |
| 219 | VLA-UNK-4cf5aa07-2 |
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl | −6.82 ± 0.09 | 4.97 ± 0.06 |
| 220 | PET-UNK-12d8d43f-1 |
|
c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl | −6.8 ± 0.1 | 4.97 ± 0.08 |
| 221 | EDJ-MED-c8e7a002-3 |
|
COc1ccc2c(c1)n[nH]c2NC(=O)Cc3cccc(c3)Cl | −6.8 ± 0.2 | 5.0 ± 0.1 |
| 222 | PET-UNK-8df914d1-1 |
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −6.82 ± 0.09 | 4.97 ± 0.06 |
| 223 | JAG-UCB-a3ef7265-9 |
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl | −6.8 ± 0.2 | 5.0 ± 0.1 |
| 224 | ADA-UNI-f8e79267-10 |
|
CNCCOC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −6.8 ± 0.2 | 5.0 ± 0.1 |
| 225 | JOH-UNI-50ce7ec3-4 |
|
c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F | −6.8 ± 0.3 | 5.0 ± 0.2 |
| 226 | JAN-GHE-5a013bed-6 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnns2 | −6.80 ± 0.10 | 4.95 ± 0.07 |
| 227 | JAG-UCB-a3ef7265-2 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl | −6.8 ± 0.1 | 4.95 ± 0.08 |
| 228 | EDJ-MED-97c1bf5c-1 |
|
COc1nnc2n1cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −6.8 ± 0.1 | 4.95 ± 0.09 |
| 229 | JAN-GHE-83b26c96-1 |
|
CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C | −6.78 ± 0.08 | 4.94 ± 0.06 |
| 230 | PET-UNK-f92d7c0c-7 |
|
CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl | −6.8 ± 0.1 | 4.93 ± 0.09 |
| 231 | JIN-POS-6dc588a4-21 |
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl | −6.76 ± 0.07 | 4.93 ± 0.05 |
| 232 | ALP-POS-8b8a49e1-8 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC(=O)C2 | −6.8 ± 0.1 | 4.92 ± 0.09 |
| 233 | MIC-UNK-5a93dd5f-2 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CC5CCCCC5C4 | −6.7 ± 0.1 | 4.91 ± 0.09 |
| 234 | BRU-CON-67e07230-1 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 | −6.74 ± 0.08 | 4.91 ± 0.06 |
| 235 | MAK-UNK-ffc90da7-9 |
|
CC1C(CCO1)SCC(C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl | −6.74 ± 0.05 | 4.91 ± 0.04 |
| 236 | MIC-UNK-d935700b-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 | −6.7 ± 0.1 | 4.90 ± 0.08 |
| 237 | MAT-POS-e1b5ac6b-1 |
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl | −6.70 ± 0.09 | 4.88 ± 0.07 |
| 238 | EDG-MED-0da5ad92-15 |
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl | −6.70 ± 0.10 | 4.88 ± 0.07 |
| 239 | DAR-DIA-076fb6ea-15 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S | −6.7 ± 0.1 | 4.88 ± 0.10 |
| 240 | JAG-UCB-a3ef7265-17 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −6.7 ± 0.1 | 4.88 ± 0.08 |
| 241 | RUB-POS-1325a9ea-20 |
|
c1ccc2c(c1)COCC2NC(=O)Cc3cccc(c3)Cl | −6.70 ± 0.06 | 4.88 ± 0.04 |
| 242 | MAT-POS-3cc264b0-1 |
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl | −6.69 ± 0.09 | 4.88 ± 0.07 |
| 243 | JOH-UNI-6fede743-2 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F | −6.7 ± 0.1 | 4.9 ± 0.1 |
| 244 | MIC-UNK-67d4a29a-3 |
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl | −6.7 ± 0.2 | 4.9 ± 0.1 |
| 245 | EDJ-MED-6e43a462-2 |
|
COc1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −6.7 ± 0.2 | 4.9 ± 0.1 |
| 246 | PET-UNK-158bee2a-3 |
|
Cc1cnsc1NC(=O)Cc2cccc(c2)Cl | −6.67 ± 0.10 | 4.86 ± 0.07 |
| 247 | PET-UNK-7f7e354d-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 | −6.67 ± 0.08 | 4.86 ± 0.06 |
| 248 | ALP-POS-95b75b4d-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −6.66 ± 0.07 | 4.85 ± 0.05 |
| 249 | ALP-POS-3b848b35-3 |
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl | −6.65 ± 0.08 | 4.84 ± 0.06 |
| 250 | ADA-UNI-f8e79267-11 |
|
CNCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −6.6 ± 0.1 | 4.84 ± 0.10 |
| 251 | SAM-UNK-2684b532-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl | −6.64 ± 0.07 | 4.84 ± 0.05 |
| 252 | JOH-UNI-ee5ed7c8-11 |
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F | −6.6 ± 0.1 | 4.84 ± 0.09 |
| 253 | JAN-GHE-83b26c96-5 |
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl | −6.63 ± 0.08 | 4.83 ± 0.06 |
| 254 | EDJ-MED-c8e7a002-4 |
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl | −6.63 ± 0.07 | 4.83 ± 0.05 |
| 255 | MAT-POS-bb423b95-6 |
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl | −6.61 ± 0.09 | 4.82 ± 0.07 |
| 256 | MIC-UNK-8373f97b-4 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCCC3NC2=O | −6.61 ± 0.09 | 4.82 ± 0.06 |
| 257 | MAT-POS-14ad9fe9-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 | −6.61 ± 0.06 | 4.81 ± 0.04 |
| 258 | JIN-POS-6dc588a4-7 |
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl | −6.58 ± 0.10 | 4.80 ± 0.07 |
| 259 | RUB-POS-1325a9ea-6 |
|
c1ccc2c(c1)CNCC2NC(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.79 ± 0.10 |
| 260 | ROB-UNI-daaf9793-1 |
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl | −6.56 ± 0.09 | 4.78 ± 0.06 |
| 261 | EDJ-MED-ee07cf00-17 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 | −6.56 ± 0.06 | 4.78 ± 0.05 |
| 262 | RUB-POS-1325a9ea-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 | −6.55 ± 0.08 | 4.77 ± 0.06 |
| 263 | RAL-THA-2d450e86-22 |
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.55 ± 0.09 | 4.77 ± 0.07 |
| 264 | JAN-GHE-83b26c96-10 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C | −6.5 ± 0.1 | 4.77 ± 0.08 |
| 265 | EDJ-MED-ee07cf00-8 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N | −6.54 ± 0.08 | 4.77 ± 0.06 |
| 266 | JIN-POS-6dc588a4-24 |
|
c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl | −6.52 ± 0.06 | 4.75 ± 0.05 |
| 267 | ABI-SAT-4d06482b-2 |
|
Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl | −6.51 ± 0.09 | 4.74 ± 0.07 |
| 268 | PET-UNK-f92d7c0c-8 |
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl | −6.5 ± 0.1 | 4.74 ± 0.08 |
| 269 | VLA-UCB-05e51b3f-15 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl | −6.5 ± 0.2 | 4.7 ± 0.1 |
| 270 | PET-UNK-6c2be958-1 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl | −6.5 ± 0.1 | 4.7 ± 0.1 |
| 271 | MAT-POS-199e2e7c-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 | −6.49 ± 0.06 | 4.73 ± 0.04 |
| 272 | EDJ-MED-a364e151-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 | −6.48 ± 0.07 | 4.72 ± 0.05 |
| 273 | RUB-POS-1325a9ea-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2ncc3 | −6.48 ± 0.09 | 4.72 ± 0.06 |
| 274 | DAR-DIA-076fb6ea-9 |
|
c1ccc2c(c1)cncc2N(C#CC3CCCN3)C(=O)Cc4cccc(c4)Cl | −6.5 ± 0.1 | 4.72 ± 0.10 |
| 275 | JIN-POS-6dc588a4-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 | −6.47 ± 0.06 | 4.71 ± 0.04 |
| 276 | EDJ-MED-6e43a462-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)F | −6.46 ± 0.10 | 4.71 ± 0.07 |
| 277 | EDJ-MED-50fe53e8-2 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.46 ± 0.07 | 4.71 ± 0.05 |
| 278 | MAT-POS-fce787c2-1 |
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.46 ± 0.07 | 4.70 ± 0.05 |
| 279 | SAM-UNK-2684b532-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −6.44 ± 0.07 | 4.69 ± 0.05 |
| 280 | EDG-MED-0da5ad92-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 | −6.43 ± 0.06 | 4.68 ± 0.04 |
| 281 | NAU-LAT-a5c7d7cb-14 |
|
c1ccc2c(c1)C(CC(=O)N2)NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.1 | 4.68 ± 0.10 |
| 282 | JAN-GHE-f4ca5a00-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 | −6.4 ± 0.1 | 4.66 ± 0.08 |
| 283 | EDJ-MED-49816e9b-2 |
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C | −6.39 ± 0.09 | 4.66 ± 0.07 |
| 284 | RUB-POS-1325a9ea-7 |
|
c1ccc2c(c1)CNC(=O)C2NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.1 | 4.66 ± 0.09 |
| 285 | MIC-UNK-5a93dd5f-5 |
|
CC(=O)NC1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.4 ± 0.1 | 4.6 ± 0.1 |
| 286 | MAT-POS-bb423b95-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl | −6.37 ± 0.05 | 4.64 ± 0.04 |
| 287 | VLA-UCB-05e51b3f-3 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)CN3CCN(CC3)C(=O)C | −6.4 ± 0.2 | 4.6 ± 0.2 |
| 288 | EDJ-MED-6e43a462-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cc(cc3)Cl | −6.4 ± 0.1 | 4.64 ± 0.09 |
| 289 | MIC-UNK-8373f97b-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2C3CCCC3NC2=O | −6.35 ± 0.10 | 4.63 ± 0.07 |
| 290 | JOH-UNI-a38a7bdd-1 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F | −6.3 ± 0.1 | 4.62 ± 0.10 |
| 291 | TRY-UNI-714a760b-18 |
|
Cc1ccncc1NC(=O)C(C)c2cccc(c2)Cl | −6.34 ± 0.05 | 4.62 ± 0.03 |
| 292 | JOH-UNI-6fede743-1 |
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl | −6.33 ± 0.09 | 4.61 ± 0.06 |
| 293 | NAU-LAT-a5c7d7cb-2 |
|
CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 294 | EDJ-MED-50fe53e8-1 |
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl | −6.32 ± 0.07 | 4.61 ± 0.05 |
| 295 | TRY-UNI-2eddb1ff-4 |
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl | −6.32 ± 0.08 | 4.60 ± 0.06 |
| 296 | TRY-UNI-714a760b-6 |
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.31 ± 0.06 | 4.60 ± 0.05 |
| 297 | MAT-POS-bb423b95-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −6.31 ± 0.10 | 4.60 ± 0.07 |
| 298 | MAT-POS-a13804f0-1 |
|
Cc1nc2n(n1)CC(CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.30 ± 0.06 | 4.59 ± 0.04 |
| 299 | MAT-POS-f7918075-6 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.29 ± 0.07 | 4.58 ± 0.05 |
| 300 | MAK-UNK-f203cb68-22 |
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)C(C)c3cccc(c3)Cl | −6.3 ± 0.1 | 4.58 ± 0.08 |