Compounds

Showing 1301 through 1400 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
1301 MAT-POS-61f37a1a-1 molecule CC(C)(C)OC(=O)NC(CCO)CNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.84 ± 0.06 4.99 ± 0.04
1302 MAT-POS-fce787c2-5 molecule CNC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 −6.84 ± 0.10 4.99 ± 0.07
1303 EDG-MED-ba1ac7b9-18 molecule CC1Cn2c(ccn2)CN1C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.84 ± 0.06 4.98 ± 0.04
1304 LON-WEI-4d77710c-51 molecule Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −6.84 ± 0.09 4.98 ± 0.07
1305 ALP-POS-f13221e1-2 molecule c1ccc2c(c1)cncc2NC(=O)COc3cccc(c3)Cl −6.84 ± 0.10 4.98 ± 0.07
1306 KAD-UNI-877d7bed-9 molecule Cn1cc(cn1)CN2CC2COc3cc(cc4c3OCCC4C(=O)Nc5cncc6c5cccc6)Cl −6.8 ± 0.2 5.0 ± 0.2
1307 LAU-MED-88a3970a-15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CCS(=O)(=O)N)Cl −6.8 ± 0.1 4.98 ± 0.08
1308 JOH-UNI-ee5ed7c8-10 molecule CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −6.8 ± 0.4 5.0 ± 0.3
1309 PET-UNK-c9c1e0d8-2 molecule C#Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3 −6.84 ± 0.10 4.98 ± 0.07
1310 DAR-DIA-ecdbc7dd-10 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCNc4c3cc(cc4)Cl)CN5CCOCC5 −6.83 ± 0.07 4.98 ± 0.05
1311 DAR-DIA-0cde14eb-58 molecule CC(c1cccc(c1)C2(CC2)I)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.4 5.0 ± 0.3
1312 MAR-TRE-a3327163-39 molecule CCc1c2cc(c(cc2c(c(n1)C)C#N)OC)OC −6.8 ± 0.3 5.0 ± 0.2
1313 DAR-DIA-0f2f46c9-5 molecule CS(=O)(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.1 5.0 ± 0.1
1314 DAR-DIA-23aa0b97-20 molecule c1ccc(cc1)NC(=O)Cc2cncc3c2cccc3 −6.82 ± 0.09 4.97 ± 0.06
1315 MAT-POS-4223bc15-28 molecule COCCN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −6.82 ± 0.08 4.97 ± 0.06
1316 MAT-POS-e9e99895-6 molecule CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C5CC5 −6.82 ± 0.08 4.97 ± 0.06
1317 ERI-UCB-b3e6b0c2-15 molecule COCCOc1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl −6.8 ± 0.2 5.0 ± 0.2
1318 EDJ-MED-37aac4bd-2 molecule COCC1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.82 ± 0.06 4.97 ± 0.05
1319 MIC-UNK-bcd487e9-2 molecule c1ccc2c(c1)cncc2NC(=O)N(CC3CCCCC3)c4cccc(c4)Cl −6.8 ± 0.3 5.0 ± 0.2
1320 JOH-UNI-ee5ed7c8-13 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −6.8 ± 0.4 5.0 ± 0.3
1321 MIC-UNK-25b9c114-1 molecule CS(=O)(=O)NCC1CN(C(=O)CN1C(=O)c2cncc3c2cccc3)c4cccc(c4)Cl −6.8 ± 0.2 5.0 ± 0.2
1322 EDG-MED-4c68219f-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCCC(=O)O −6.8 ± 0.1 4.96 ± 0.10
1323 EDG-MED-90036822-108 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C(CC5CC5)O)F −6.8 ± 0.3 5.0 ± 0.2
1324 PET-UNK-9b23ef84-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5ncno5 −6.8 ± 0.2 5.0 ± 0.2
1325 VLA-UNK-b9c208fe-2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(c(c(c3)Cl)F)Cl −6.8 ± 0.1 4.95 ± 0.08
1326 ERI-UCB-b3e6b0c2-3 molecule CN1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cc(cc4)CN −6.8 ± 0.2 5.0 ± 0.1
1327 PET-UNK-9b23ef84-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(c(c4)F)Cl)c5nnco5 −6.8 ± 0.2 5.0 ± 0.1
1328 KAD-UNI-877d7bed-16 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCCN5C(=O)CCC5=O)Cl −6.8 ± 0.2 4.9 ± 0.1
1329 JAG-UCB-f37eaa14-6 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(c5c4cc(cc5)Cl)[C@@H]6CC(=O)N6 −6.8 ± 0.2 4.9 ± 0.2
1330 MAT-POS-4223bc15-21 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)CC(=O)O −6.79 ± 0.10 4.95 ± 0.07
1331 MIC-UNK-d58dbb53-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OCC5CCCS5(=O)=O −6.8 ± 0.1 4.9 ± 0.1
1332 LON-WEI-4d77710c-49 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccccn3 −6.8 ± 0.4 4.9 ± 0.3
1333 EDJ-MED-40433386-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]5(CCSC5)O −6.8 ± 0.4 4.9 ± 0.3
1334 JOH-UNI-6fede743-5 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F −6.8 ± 0.5 4.9 ± 0.3
1335 MAT-POS-fce787c2-1 molecule CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.78 ± 0.10 4.94 ± 0.07
1336 KAD-UNI-cb0f2bbc-9 molecule COc1ccc(cc1OCC(=O)N)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.8 ± 0.1 4.94 ± 0.09
1337 DAR-DIA-5ff57136-18 molecule c1ccc2c(c1)cncc2N(C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)N=C=S −6.78 ± 0.05 4.94 ± 0.04
1338 ALP-UNI-dbbfd3db-15 molecule CC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C5CCC5 −6.8 ± 0.3 4.9 ± 0.2
1339 EDJ-MED-60df06f3-1 molecule Cn1cnnc1COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.8 ± 0.1 4.93 ± 0.10
1340 RAL-THA-e002e396-5 molecule CNS(=O)(=O)CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.2 4.9 ± 0.1
1341 EDG-MED-90036822-94 molecule CC1CC1C(C(C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F)O −6.8 ± 0.3 4.9 ± 0.2
1342 MAT-POS-e9e99895-3 molecule CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC(=O)NC4 −6.77 ± 0.09 4.93 ± 0.07
1343 MAR-UCB-6ab2ec87-3 molecule CO[C@]1(COc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.2 4.9 ± 0.2
1344 PET-UNK-3bb57da2-2 molecule CN(C)S(=O)(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.2 4.9 ± 0.1
1345 EDJ-MED-611d11e7-5 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −6.76 ± 0.09 4.93 ± 0.06
1346 VLA-UNK-f702bf1c-8 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6nc[nH]n6 −6.8 ± 0.3 4.9 ± 0.2
1347 VLA-UNK-8e76d113-3 molecule CO[C@]1(CCNc2c1cc(c(c2C#N)F)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.2 4.9 ± 0.2
1348 EDG-MED-10fcb19e-1 molecule COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C −6.8 ± 0.3 4.9 ± 0.2
1349 EDG-MED-ba1ac7b9-23 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]6C[C@H]5CN6CC(F)F −6.76 ± 0.08 4.92 ± 0.06
1350 RAL-THA-6e4c80cf-4 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)C(=O)OCc5ccccn5 −6.76 ± 0.08 4.92 ± 0.06
1351 EDJ-MED-ee07cf00-7 molecule Cc1c(c(=O)ccn1CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)O −6.8 ± 0.2 4.9 ± 0.1
1352 KAD-UNI-877d7bed-18 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCCS(=O)(=O)CCCO)Cl −6.8 ± 0.1 4.92 ± 0.10
1353 LON-WEI-9739a092-8 molecule CN(Cc1cccc2c1cccc2)c3cc(cc(c3)Cl)CC(=O)Nc4cncc5c4cccc5 −6.75 ± 0.07 4.92 ± 0.05
1354 EDJ-MED-fa7708b3-2 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)Cc5[nH]ncn5 −6.8 ± 0.2 4.9 ± 0.2
1355 MAT-POS-24589f88-14 molecule CN1CCN(C(=O)C1c2cccc(c2)Cl)c3cncc4c3cccc4 −6.75 ± 0.09 4.92 ± 0.06
1356 ED_-GRI-5b13fbe2-72 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCO −6.8 ± 0.2 4.9 ± 0.2
1357 LON-WEI-4d77710c-5 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(c(c3)OC)OC −6.8 ± 0.1 4.92 ± 0.09
1358 MIC-UNK-f792ef5d-1 molecule CN1C[C@H]2COc3ccc(cc3[C@]2(C1)C(=O)Nc4cncc5c4cccc5)Cl −6.8 ± 0.3 4.9 ± 0.2
1359 VLA-UCB-05e51b3f-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OC5CC(=O)N5)Cl −6.7 ± 0.2 4.9 ± 0.1
1360 NIR-THE-1e03c142-1 molecule c1ccc2c(c1)cncc2C3=CCCC4(C3=O)CCOc5c4cc(cc5)Cl −6.7 ± 0.2 4.9 ± 0.2
1361 PET-UNK-022eab87-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CS(=O)(=O)c4c3cc(cc4)Cl −6.7 ± 0.2 4.9 ± 0.2
1362 ALF-EVA-5b152d2f-7 molecule c1cc2cncc(c2cc1C3CCC3)NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −6.7 ± 0.3 4.9 ± 0.2
1363 MIC-UNK-bcd487e9-5 molecule c1ccc2c(c1)cncc2NC(=O)N(Cc3ccco3)c4cccc(c4)Cl −6.7 ± 0.4 4.9 ± 0.3
1364 PET-UNK-b87f07d0-4 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CCCNc4nnco4 −6.7 ± 0.4 4.9 ± 0.3
1365 ED_-GRI-5b13fbe2-54 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCCn5c(c(nn5)CN)C(F)F −6.7 ± 0.4 4.9 ± 0.3
1366 DAR-DIA-5ff57136-7 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)C3=CCOc4c3cc(cc4)Cl −6.7 ± 0.2 4.9 ± 0.2
1367 EDG-MED-ba1ac7b9-19 molecule CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.74 ± 0.07 4.91 ± 0.05
1368 ALP-POS-7c6e02c7-1 molecule CN(C)c1cnc(nc1)N(Cc2ccc(c(c2)Cl)Cl)C(=O)Cc3cncc4c3cccc4 −6.7 ± 0.4 4.9 ± 0.3
1369 DAR-DIA-0cde14eb-54 molecule c1ccc2c(c1)cncc2NC(=O)Nc3cccc(c3)C4(CC4)C#N −6.73 ± 0.09 4.90 ± 0.07
1370 DAR-DIA-0d514e7d-3 molecule CC1(COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)C −6.7 ± 0.3 4.9 ± 0.2
1371 KAD-UNI-b13decd3-11 molecule CS(=O)(=O)CCn1cc(cn1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.7 ± 0.2 4.9 ± 0.2
1372 KAD-UNI-877d7bed-7 molecule Cc1cc(=O)n2c([nH]1)nc(n2)COc3cc(cc4c3OCCC4C(=O)Nc5cncc6c5cccc6)Cl −6.7 ± 0.1 4.9 ± 0.1
1373 ALP-UNI-76695c4f-10 molecule CC12CN(CC1(C(=O)NC2=O)C)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.7 ± 0.3 4.9 ± 0.2
1374 DAR-DIA-0d514e7d-23 molecule C[C@H]1COc2c(cc(cc2N3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −6.7 ± 0.2 4.9 ± 0.2
1375 EDG-MED-4c68219f-7 molecule CN(C)CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.7 ± 0.7 4.9 ± 0.5
1376 PET-UNK-29afea89-2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.716 ± 0.008 4.893 ± 0.006
1377 JAG-UCB-571deb56-3 molecule Cc1nccn1Cc2ccc3c(c2)cncc3NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −6.7 ± 0.2 4.9 ± 0.2
1378 LON-WEI-9739a092-4 molecule CCN(Cc1ccc(cc1)F)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 −6.71 ± 0.08 4.89 ± 0.06
1379 JOH-UNI-50ce7ec3-4 molecule c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −6.7 ± 0.5 4.9 ± 0.4
1380 MIC-UNK-5a93dd5f-4 molecule CC(=O)NC1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.7 ± 0.1 4.9 ± 0.1
1381 MAK-UNK-b7886382-4 molecule CC(C)CN(c1ccc(cc1)N(C)C)C(=O)Cc2cncc3c2cccc3 −6.7 ± 0.3 4.9 ± 0.2
1382 LON-WEI-4d77710c-36 molecule Cc1cc(c(cc1Cl)OC)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.7 ± 0.1 4.88 ± 0.08
1383 PET-UNK-1320d94d-16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −6.7 ± 0.3 4.9 ± 0.2
1384 RUB-POS-1325a9ea-18 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F −6.7 ± 0.2 4.9 ± 0.2
1385 DAR-DIA-23aa0b97-19 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)C#N −6.70 ± 0.09 4.88 ± 0.07
1386 LON-WEI-4d77710c-40 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 −6.7 ± 0.3 4.9 ± 0.2
1387 ALP-UNI-dbbfd3db-8 molecule c1ccc(cc1)c2nnn(n2)CC(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.7 ± 0.2 4.9 ± 0.1
1388 DAR-DIA-53551c05-12 molecule c1ccc2c(c1)cncc2CN3c4cc(ccc4C(=O)C3=O)c5cccc(c5)Cl −6.7 ± 0.3 4.9 ± 0.2
1389 EDG-MED-90036822-69 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@@](C5)(CN)F −6.7 ± 0.6 4.9 ± 0.4
1390 JAG-UCB-f37eaa14-3 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)COc5c4cc(cc5)Cl −6.7 ± 0.3 4.9 ± 0.2
1391 MAK-UNK-c749d764-21 molecule CCCCN(c1cncc2c1cccc2)C(=O)CC3CCCC(C3O)C(F)F −6.7 ± 0.2 4.9 ± 0.1
1392 DAR-DIA-0d514e7d-24 molecule C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)CC(C)C −6.7 ± 0.3 4.9 ± 0.2
1393 EDJ-MED-8c98ee63-1 molecule COCCCNCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.68 ± 0.06 4.87 ± 0.04
1394 LON-WEI-5e7d1b3e-46 molecule CCOC(=O)N1CCC(CC1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.7 ± 0.4 4.9 ± 0.3
1395 EDJ-MED-cf4b0d25-5 molecule CN(C)C(=O)COCC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.68 ± 0.08 4.87 ± 0.06
1396 PET-UNK-4dc48bbe-6 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@H](NC3=O)c4cccc(c4)Cl −6.7 ± 0.4 4.9 ± 0.3
1397 ED_-GRI-5b13fbe2-59 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCNCCCO −6.7 ± 0.7 4.9 ± 0.5
1398 EDG-MED-90036822-27 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC(CN)C(F)(F)F −6.7 ± 0.4 4.9 ± 0.3
1399 RAL-THA-2d450e86-33 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cn3)Cl −6.68 ± 0.10 4.86 ± 0.07
1400 MAT-POS-61f37a1a-10 molecule COC(=O)c1cnc(cn1)Cn2ccc(n2)CNCC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.67 ± 0.07 4.86 ± 0.05
Last updated 2021-06-04T18:13:56.580002+00:00
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