| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 201 | EDJ-MED-ee07cf00-4 |
|
CC(C(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 | −6.74 ± 0.07 | 4.91 ± 0.05 |
| 202 | EDJ-MED-ee07cf00-15 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 | −6.73 ± 0.09 | 4.91 ± 0.07 |
| 203 | PET-UNK-b1ef24dc-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 | −6.72 ± 0.09 | 4.89 ± 0.07 |
| 204 | MAT-POS-29385cc1-3 |
|
Cc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl | −6.7 ± 0.1 | 4.88 ± 0.08 |
| 205 | JAN-GHE-5a013bed-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl | −6.70 ± 0.09 | 4.88 ± 0.07 |
| 206 | MAK-UNK-f203cb68-18 |
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −6.7 ± 0.2 | 4.9 ± 0.1 |
| 207 | MAT-POS-fce787c2-1 |
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −6.68 ± 0.09 | 4.87 ± 0.06 |
| 208 | MIC-UNK-5a93dd5f-7 |
|
CC(=O)N(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.7 ± 0.1 | 4.86 ± 0.09 |
| 209 | EDJ-MED-ee07cf00-8 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N | −6.64 ± 0.08 | 4.84 ± 0.06 |
| 210 | MAK-UNK-f203cb68-3 |
|
Cc1ccncc1NC(=O)CC(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −6.6 ± 0.1 | 4.8 ± 0.1 |
| 211 | EDJ-MED-ee07cf00-6 |
|
Cn1cc(cn1)C2=NOC(C2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.64 ± 0.06 | 4.83 ± 0.04 |
| 212 | MIC-UNK-fc94cdb5-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2=O | −6.6 ± 0.2 | 4.8 ± 0.1 |
| 213 | ALP-POS-3b848b35-3 |
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.83 ± 0.09 |
| 214 | JAN-GHE-5a013bed-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 | −6.6 ± 0.2 | 4.8 ± 0.1 |
| 215 | ROB-UNI-daaf9793-1 |
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.80 ± 0.09 |
| 216 | EDJ-MED-97c1bf5c-1 |
|
COc1nnc2n1cnc(c2NC(=O)Cc3cccc(c3)Cl)O | −6.6 ± 0.2 | 4.8 ± 0.1 |
| 217 | PET-UNK-d899bab6-1 |
|
CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −6.6 ± 0.1 | 4.79 ± 0.09 |
| 218 | SAD-SAT-1b030f84-3 |
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N | −6.6 ± 0.2 | 4.8 ± 0.1 |
| 219 | SAM-UNK-2684b532-1 |
|
Cc1ccncc1NC(=O)C(c2ccccc2)c3cccc(c3)Cl | −6.6 ± 0.1 | 4.78 ± 0.08 |
| 220 | JOH-UNI-50ce7ec3-6 |
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F | −6.5 ± 0.3 | 4.8 ± 0.2 |
| 221 | DAR-DIA-076fb6ea-3 |
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.5 ± 0.2 | 4.8 ± 0.2 |
| 222 | JAN-GHE-5a013bed-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 | −6.5 ± 0.1 | 4.8 ± 0.1 |
| 223 | ALP-POS-ddb41b15-9 |
|
COc1cccc(c1)C(c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl | −6.5 ± 0.2 | 4.8 ± 0.1 |
| 224 | JOH-UNI-a38a7bdd-2 |
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl | −6.5 ± 0.3 | 4.8 ± 0.2 |
| 225 | EDJ-MED-ee07cf00-9 |
|
c1ccc(cc1)c2nnn(n2)CC(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.53 ± 0.08 | 4.76 ± 0.06 |
| 226 | MAK-UNK-ffc90da7-1 |
|
CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −6.5 ± 0.2 | 4.8 ± 0.2 |
| 227 | BAR-COM-ebf5acce-8 |
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl | −6.5 ± 0.3 | 4.8 ± 0.2 |
| 228 | BAR-COM-ebf5acce-4 |
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl | −6.5 ± 0.2 | 4.8 ± 0.1 |
| 229 | MAK-UNK-6ca90168-23 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N | −6.5 ± 0.1 | 4.75 ± 0.08 |
| 230 | MAT-POS-199e2e7c-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 | −6.51 ± 0.07 | 4.74 ± 0.05 |
| 231 | MAT-POS-f7918075-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cn3 | −6.51 ± 0.08 | 4.74 ± 0.06 |
| 232 | RUB-POS-1325a9ea-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 | −6.51 ± 0.08 | 4.74 ± 0.06 |
| 233 | ROB-UNI-daaf9793-2 |
|
c1ccc2c(c1)C(CC(=O)N2)NC(=O)Cc3cccc(c3)Cl | −6.5 ± 0.2 | 4.7 ± 0.1 |
| 234 | EDJ-MED-ee07cf00-3 |
|
Cn1c2c(cn1)c(=O)n(cn2)CC(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −6.48 ± 0.08 | 4.72 ± 0.06 |
| 235 | SAM-UNK-2684b532-7 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl | −6.46 ± 0.08 | 4.70 ± 0.06 |
| 236 | MAT-POS-8293a91a-7 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 | −6.45 ± 0.07 | 4.70 ± 0.05 |
| 237 | RUB-POS-1325a9ea-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 | −6.4 ± 0.1 | 4.69 ± 0.08 |
| 238 | EDJ-MED-ee07cf00-17 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 | −6.44 ± 0.09 | 4.69 ± 0.06 |
| 239 | JOH-UNI-a38a7bdd-4 |
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl | −6.4 ± 0.2 | 4.7 ± 0.1 |
| 240 | MIC-UNK-d935700b-1 |
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl | −6.4 ± 0.2 | 4.7 ± 0.1 |
| 241 | MAK-UNK-ffc90da7-8 |
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.2 | 4.7 ± 0.1 |
| 242 | WIL-UNI-2e73223c-4 |
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl | −6.4 ± 0.3 | 4.7 ± 0.2 |
| 243 | DAR-DIA-076fb6ea-4 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC | −6.4 ± 0.2 | 4.7 ± 0.2 |
| 244 | JIN-POS-6dc588a4-7 |
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.1 | 4.67 ± 0.09 |
| 245 | MIC-UNK-5a93dd5f-9 |
|
CN(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.4 ± 0.1 | 4.7 ± 0.1 |
| 246 | EDJ-MED-ee07cf00-5 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N | −6.41 ± 0.09 | 4.67 ± 0.07 |
| 247 | EDJ-MED-50fe53e8-1 |
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl | −6.39 ± 0.08 | 4.66 ± 0.06 |
| 248 | EDJ-MED-976da9a6-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 | −6.39 ± 0.08 | 4.65 ± 0.06 |
| 249 | JOH-UNI-6fede743-1 |
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.1 | 4.65 ± 0.10 |
| 250 | JIN-POS-6dc588a4-9 |
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl | −6.38 ± 0.08 | 4.65 ± 0.06 |
| 251 | ROB-UNI-daaf9793-4 |
|
c1ccc2c(c1)CC(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.4 ± 0.1 | 4.63 ± 0.08 |
| 252 | EDG-MED-0da5ad92-15 |
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl | −6.4 ± 0.1 | 4.63 ± 0.10 |
| 253 | MAT-POS-1e5f28a7-1 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(=O)OC | −6.33 ± 0.08 | 4.61 ± 0.06 |
| 254 | MAT-POS-bb423b95-7 |
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.33 ± 0.09 | 4.61 ± 0.07 |
| 255 | JAN-GHE-83b26c96-15 |
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 256 | MIC-UNK-5a93dd5f-5 |
|
CC(=O)NC1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 257 | NAU-LAT-a5c7d7cb-14 |
|
c1ccc2c(c1)C(CC(=O)N2)NC(=O)Cc3cccc(c3)Cl | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 258 | ALP-POS-8b8a49e1-8 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CCNC(=O)C2 | −6.3 ± 0.3 | 4.6 ± 0.2 |
| 259 | EDJ-MED-c8e7a002-4 |
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl | −6.29 ± 0.08 | 4.59 ± 0.06 |
| 260 | PET-UNK-8df914d1-3 |
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl | −6.3 ± 0.1 | 4.58 ± 0.10 |
| 261 | MIC-UNK-67d4a29a-2 |
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl | −6.3 ± 0.2 | 4.6 ± 0.2 |
| 262 | TRY-UNI-714a760b-15 |
|
Cc1c(cncc1NC(=O)C(C)c2cccc(c2)Cl)N | −6.3 ± 0.1 | 4.58 ± 0.08 |
| 263 | DAR-DIA-076fb6ea-13 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN(C)C | −6.3 ± 0.3 | 4.6 ± 0.2 |
| 264 | SAM-UNK-2684b532-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F | −6.27 ± 0.07 | 4.57 ± 0.05 |
| 265 | JIN-POS-6dc588a4-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 | −6.3 ± 0.1 | 4.56 ± 0.09 |
| 266 | MIC-UNK-42806bd5-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −6.2 ± 0.1 | 4.55 ± 0.09 |
| 267 | TRY-UNI-2eddb1ff-5 |
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl | −6.2 ± 0.1 | 4.55 ± 0.07 |
| 268 | JAN-GHE-83b26c96-9 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 269 | JOH-UNI-ee5ed7c8-4 |
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 270 | ALP-POS-95b75b4d-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 | −6.22 ± 0.07 | 4.53 ± 0.05 |
| 271 | JAN-GHE-83b26c96-23 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F | −6.2 ± 0.1 | 4.53 ± 0.09 |
| 272 | EDJ-MED-6e43a462-6 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cncc3 | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 273 | JAN-GHE-83b26c96-4 |
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl | −6.18 ± 0.08 | 4.50 ± 0.06 |
| 274 | JIN-POS-6dc588a4-3 |
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.17 ± 0.08 | 4.50 ± 0.06 |
| 275 | PET-UNK-7f7e354d-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 | −6.17 ± 0.10 | 4.50 ± 0.07 |
| 276 | JAN-GHE-83b26c96-8 |
|
CCCC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C | −6.16 ± 0.09 | 4.49 ± 0.06 |
| 277 | MAT-POS-f7918075-6 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.16 ± 0.04 | 4.49 ± 0.03 |
| 278 | PET-UNK-1320d94d-23 |
|
CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 | −6.2 ± 0.2 | 4.5 ± 0.1 |
| 279 | JOH-UNI-abfda500-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N | −6.1 ± 0.1 | 4.5 ± 0.1 |
| 280 | DAR-DIA-076fb6ea-11 |
|
CN(C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.1 ± 0.3 | 4.4 ± 0.2 |
| 281 | EDJ-MED-50fe53e8-2 |
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl | −6.10 ± 0.04 | 4.44 ± 0.03 |
| 282 | BEN-DND-02317c5c-8 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −6.1 ± 0.1 | 4.44 ± 0.08 |
| 283 | JIN-POS-6dc588a4-20 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2NCCC3 | −6.08 ± 0.09 | 4.43 ± 0.06 |
| 284 | ALP-POS-95b75b4d-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl | −6.1 ± 0.1 | 4.42 ± 0.07 |
| 285 | MIC-UNK-50cce87d-4 |
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.1 ± 0.2 | 4.4 ± 0.1 |
| 286 | ALP-POS-8b8a49e1-6 |
|
c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl | −6.04 ± 0.08 | 4.40 ± 0.06 |
| 287 | JIN-POS-6dc588a4-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 | −6.0 ± 0.1 | 4.40 ± 0.10 |
| 288 | JIN-POS-6dc588a4-24 |
|
c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl | −6.03 ± 0.08 | 4.39 ± 0.06 |
| 289 | JAG-UCB-a3ef7265-9 |
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl | −6.0 ± 0.1 | 4.4 ± 0.1 |
| 290 | EDJ-MED-a364e151-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 | −6.0 ± 0.1 | 4.38 ± 0.08 |
| 291 | ADA-UNI-f8e79267-8 |
|
CS(=O)(=O)NCCC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 292 | EDJ-MED-49816e9b-5 |
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 293 | PET-UNK-f92d7c0c-5 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 294 | PET-UNK-f92d7c0c-1 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 | −6.0 ± 0.1 | 4.38 ± 0.08 |
| 295 | DAR-DIA-076fb6ea-8 |
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 296 | DAR-DIA-56cf811e-2 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 297 | TRY-UNI-714a760b-6 |
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl | −6.00 ± 0.08 | 4.37 ± 0.06 |
| 298 | JOH-UNI-3fc3434e-5 |
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.4 ± 0.2 |
| 299 | JOH-UNI-3fc3434e-4 |
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −6.0 ± 0.2 | 4.4 ± 0.1 |
| 300 | PET-UNK-8df914d1-2 |
|
c1ccn2c(c1)ncc2NC(=O)Cc3cccc(c3)Cl | −5.99 ± 0.09 | 4.36 ± 0.06 |