Compounds

Showing 2201 through 2300 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
2201 PET-UNK-0cc03aae-2 molecule CC(=O)N(C)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.3 3.8 ± 0.2
2202 CHO-MSK-a31cca77-1 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nnco5 −5.25 ± 0.09 3.83 ± 0.07
2203 MAT-POS-a13804f0-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl −5.25 ± 0.09 3.82 ± 0.07
2204 MAT-POS-94643566-1 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl −5.2 ± 0.5 3.8 ± 0.4
2205 EDG-MED-4c68219f-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)c5[nH]nnn5 −5.2 ± 0.4 3.8 ± 0.3
2206 PET-UNK-1b92fa34-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CS(=O)(=O)Cc4c3cc(c(c4)F)Cl −5.2 ± 0.4 3.8 ± 0.3
2207 MIC-UNK-ea4eb352-9 molecule COC1(CCS(=O)(=O)c2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.3 3.8 ± 0.2
2208 JOH-UNI-50ce7ec3-2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −5.2 ± 0.4 3.8 ± 0.3
2209 EDG-MED-10fcb19e-3 molecule CNS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3(CCOc4c3cc(cc4)Cl)OC −5.2 ± 0.3 3.8 ± 0.2
2210 EDJ-MED-d203f206-27 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H](C5)CNC(=O)N −5.2 ± 0.3 3.8 ± 0.2
2211 RAL-THA-2d450e86-27 molecule Cc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −5.2 ± 0.4 3.8 ± 0.3
2212 EDJ-MED-ce467fd5-4 molecule CNC(=O)CN1CC(c2cc(cc(c2C1=O)F)F)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −5.2 ± 0.2 3.8 ± 0.1
2213 PET-UNK-d9de6a0b-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5COC5 −5.2 ± 0.4 3.8 ± 0.3
2214 ROB-CAM-4c532489-1 molecule CS(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3c(ccc4)CN)Cl −5.2 ± 0.1 3.8 ± 0.1
2215 EDG-MED-90036822-58 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCC(CF)N −5.2 ± 0.3 3.8 ± 0.2
2216 RAL-THA-05e671eb-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3ccc(c4)Cl −5.2 ± 0.5 3.8 ± 0.4
2217 EDJ-MED-0047eae5-1 molecule CS(=O)(=O)N1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.2 3.8 ± 0.2
2218 MAT-POS-8e4737f4-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3Cc4cc(ccc4OC3)Cl −5.21 ± 0.09 3.80 ± 0.07
2219 PET-UNK-10c83c8b-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC(F)F −5.2 ± 0.4 3.8 ± 0.3
2220 BEN-DND-a7517465-4 molecule C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.4 3.8 ± 0.3
2221 MIC-UNK-460e637d-1 molecule CN1CCN(CC1CNS(=O)(=O)N)C(=O)Cc2cncc3c2cccc3 −5.2 ± 0.3 3.8 ± 0.2
2222 PET-UNK-9b23ef84-13 molecule CO[C@]1(CN(Cc2c1cc(c(c2)F)Cl)c3ncon3)C(=O)Nc4cncc5c4cccc5 −5.2 ± 0.2 3.8 ± 0.1
2223 ALP-POS-a0a4abd7-7 molecule Cn1c(=O)c(c[nH]c1=O)CCN(c2cncc3c2cccc3)C(=O)C4CCOc5c4ccc(c5)Cl −5.2 ± 0.2 3.8 ± 0.1
2224 MAT-POS-bb423b95-9 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl −5.19 ± 0.09 3.78 ± 0.07
2225 JOH-UNI-6e27fddc-6 molecule Cc1cccc2c1c(cnc2)N/C(=N/CC(F)F)/[C@@]3(CCOc4c3cc(cc4)Cl)OC −5.2 ± 0.3 3.8 ± 0.3
2226 ALP-POS-67d5babe-2 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)NCC5CCS(=O)(=O)C5 −5.2 ± 0.3 3.8 ± 0.2
2227 PET-UNK-9bf1291a-1 molecule CO[C@]1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.2 3.8 ± 0.1
2228 EDJ-MED-d203f206-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H](C5)c6[nH]nnn6 −5.2 ± 0.5 3.8 ± 0.4
2229 RAL-THA-05e671eb-17 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4F)Cl −5.2 ± 0.4 3.8 ± 0.3
2230 EDG-MED-5d232de5-2 molecule c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.17 ± 0.10 3.76 ± 0.07
2231 MIC-UNK-06e5f114-3 molecule CS(=O)(=O)N1CCCC(C1)NCc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −5.2 ± 0.1 3.76 ± 0.09
2232 EDG-MED-90036822-10 molecule C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N −5.2 ± 0.5 3.8 ± 0.4
2233 VLA-MRT-8c78ee15-3 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −5.2 ± 0.1 3.76 ± 0.08
2234 MIC-UNK-16ccb665-2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)SC(F)F −5.2 ± 0.3 3.8 ± 0.2
2235 EDJ-MED-d203f206-12 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nc([nH]n5)CO −5.2 ± 0.4 3.8 ± 0.3
2236 RAL-THA-05e671eb-12 molecule Cc1ccc2c(c1)OCCC2C(=O)Nc3cncc4c3cccc4 −5.2 ± 0.4 3.8 ± 0.3
2237 EDG-MED-90036822-82 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCc5[nH]ccn5 −5.2 ± 0.4 3.8 ± 0.3
2238 MAT-POS-d8472c4f-4 molecule c1ccc2c(c1)cncc2NC(=O)c3ccnc4c3cc(c(c4)Cl)Cl −5.2 ± 0.4 3.8 ± 0.3
2239 MIC-UNK-89b52b17-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]34c5cc(ccc5OC[C@@H]3CCO4)Cl −5.2 ± 0.3 3.8 ± 0.2
2240 EDG-MED-4c68219f-15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cc[nH]n5 −5.2 ± 0.4 3.8 ± 0.3
2241 ED_-GRI-5b13fbe2-10 molecule CC(CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(c5[nH]nnn5)N −5.2 ± 0.5 3.8 ± 0.3
2242 ALP-POS-a0a4abd7-6 molecule c1ccc2c(c1)cncc2N(CCc3ccc[nH]c3=O)C(=O)C4CCOc5c4ccc(c5)Cl −5.2 ± 0.3 3.8 ± 0.3
2243 PET-UNK-1320d94d-20 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −5.2 ± 0.2 3.8 ± 0.1
2244 ALF-EVA-0b412456-4 molecule CCc1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −5.2 ± 0.2 3.8 ± 0.1
2245 EDG-MED-90036822-18 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5ccnc5 −5.2 ± 0.6 3.8 ± 0.4
2246 EDJ-MED-e9a22d5d-1 molecule C#CCN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −5.1 ± 0.2 3.7 ± 0.2
2247 EDJ-MED-fa7708b3-1 molecule CNS(=O)(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −5.1 ± 0.2 3.7 ± 0.1
2248 RAL-THA-05e671eb-11 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)Cl)F −5.1 ± 0.4 3.7 ± 0.3
2249 PET-UNK-ac320b15-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −5.1 ± 0.2 3.7 ± 0.1
2250 EDG-MED-90036822-83 molecule CN1CCC(C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.1 ± 0.4 3.7 ± 0.3
2251 MIC-UNK-37660950-2 molecule CS(=O)(=O)c1ccc(cc1)CNc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −5.1 ± 0.2 3.7 ± 0.2
2252 MIC-UNK-6e9f8a43-2 molecule CSC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.4 3.7 ± 0.3
2253 JOH-UNI-3fc3434e-11 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F −5.1 ± 0.4 3.7 ± 0.3
2254 MAT-POS-b5746674-38 molecule CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.1 ± 0.2 3.7 ± 0.2
2255 DAR-DIA-0587064e-18 molecule c1ccc(cc1)COc2cc(cc3c2NCCC3C(=O)Nc4cncc5c4cccc5)Cl −5.1 ± 0.1 3.74 ± 0.08
2256 PET-UNK-b78139fa-14 molecule CO[C@]1(CS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F −5.1 ± 0.6 3.7 ± 0.4
2257 MAK-UNK-b7886382-2 molecule c1ccc2c(c1)cncc2CC(=O)N(Cc3ccsc3)c4ccc(cc4)N5CCNCC5 −5.1 ± 0.4 3.7 ± 0.3
2258 KAD-UNI-8a629cb0-35 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)CCNC(=O)[C@@H]5[C@@]6(C5)C[C@H](C6)O)cc1 −5.1 ± 0.4 3.7 ± 0.3
2259 PET-UNK-49566573-1 molecule CN(C)C(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.3 3.7 ± 0.2
2260 KAD-UNI-8a629cb0-4 molecule Cn1cc(cc1C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N −5.1 ± 0.7 3.7 ± 0.5
2261 MAT-POS-b5746674-42 molecule CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.1 ± 0.2 3.7 ± 0.2
2262 EDJ-MED-d203f206-29 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCNC5=O −5.1 ± 0.3 3.7 ± 0.2
2263 VLA-UNK-8e76d113-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4C#N)F)Cl −5.1 ± 0.1 3.71 ± 0.08
2264 PET-UNK-5d7c542f-2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)C#N −5.1 ± 0.4 3.7 ± 0.3
2265 PET-UNK-49566573-3 molecule CN(C)C(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −5.1 ± 0.2 3.7 ± 0.1
2266 PET-UNK-b78139fa-5 molecule c1cc2c(cc1F)cncc2NC(=O)[C@@H]3CS(=O)(=O)c4c3cc(cc4)Cl −5.1 ± 0.4 3.7 ± 0.3
2267 EDJ-MED-ce467fd5-3 molecule CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)(C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C)OC −5.1 ± 0.4 3.7 ± 0.3
2268 PET-UNK-4b4f2bb7-7 molecule CO[C@]1(CCS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(c(c4)F)F −5.1 ± 0.2 3.7 ± 0.1
2269 PET-UNK-5d7c542f-3 molecule CN(C)S(=O)(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.3 3.7 ± 0.2
2270 RAL-THA-05e671eb-14 molecule COc1ccc2c(c1)OCCC2C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.5 3.7 ± 0.4
2271 PET-UNK-9b23ef84-14 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5ncon5 −5.1 ± 0.2 3.7 ± 0.2
2272 EDG-MED-90036822-84 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C#N)(F)F −5.1 ± 0.7 3.7 ± 0.5
2273 ALP-POS-d91e0300-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)F)Cl −5.1 ± 0.2 3.7 ± 0.2
2274 ALP-UNI-dbbfd3db-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5c(=O)c6ccnn6cn5 −5.1 ± 0.3 3.7 ± 0.2
2275 MIC-UNK-ea4eb352-7 molecule COC1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −5.1 ± 0.2 3.7 ± 0.2
2276 DAR-DIA-0f7b7cd9-7 molecule c1ccc2c(c1)cncc2N3CC(=O)N(C3=O)c4cccc(c4)Cl −5.1 ± 0.3 3.7 ± 0.2
2277 EDJ-MED-d203f206-43 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H](C5)O −5.1 ± 0.3 3.7 ± 0.2
2278 EDJ-MED-d203f206-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CCO)c5ccncn5 −5.1 ± 0.4 3.7 ± 0.3
2279 ERI-UCB-b3e6b0c2-8 molecule COCCOc1ccc2cncc(c2c1)NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −5.05 ± 0.09 3.68 ± 0.07
2280 PET-UNK-4b4f2bb7-6 molecule CO[C@]1(CCS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −5.0 ± 0.2 3.7 ± 0.1
2281 PET-UNK-9b23ef84-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)c5nnco5 −5.0 ± 0.2 3.7 ± 0.1
2282 RAL-THA-05e671eb-9 molecule Cc1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3cccc4 −5.0 ± 0.6 3.7 ± 0.4
2283 MAT-POS-993cdc78-2 molecule CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 −5.02 ± 0.08 3.66 ± 0.06
2284 EDG-MED-90036822-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CN −5.0 ± 0.3 3.7 ± 0.2
2285 ALP-UNI-8e43a71e-11 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)Cc6n[nH]nn6 −5.0 ± 0.1 3.65 ± 0.09
2286 EDJ-MED-139368ae-4 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cccc4)S(=O)(=O)N5CC(C5)C#N −5.0 ± 0.2 3.7 ± 0.1
2287 ALP-POS-a577c8a2-2 molecule CN1CC(c2cc(ccc2S1(=O)=O)Cl)C(=O)Nc3cncc4c3cccc4 −5.0 ± 0.2 3.7 ± 0.1
2288 ALF-EVA-650655fc-1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CC3)c4cc(cc(c4)Cl)OC5CC(=O)N5 −5.0 ± 0.2 3.6 ± 0.2
2289 DAR-DIA-0d514e7d-7 molecule C[C@H]1COc2c(cc(cc2NC3CC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −5.0 ± 0.3 3.6 ± 0.2
2290 DAR-DIA-4987d2cd-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)N −5.0 ± 0.2 3.6 ± 0.2
2291 PET-UNK-c65ea24c-7 molecule CN(C)S(=O)(=O)N1Cc2ccc(cc2[C@@](C1)(C(=O)Nc3cncc4c3ccc(c4)C#N)OC)Cl −5.0 ± 0.2 3.6 ± 0.1
2292 EDJ-MED-4c7486ba-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCCN5CC(F)(F)F −5.0 ± 0.3 3.6 ± 0.2
2293 VLA-MRT-8c78ee15-2 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CNCc5c4cc(cc5)Cl)NC3=O −5.0 ± 0.4 3.6 ± 0.3
2294 ED_-GRI-5b13fbe2-26 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cn(nn5)CC6CC(C6)N −5.0 ± 0.5 3.6 ± 0.4
2295 MAT-POS-8293a91a-7 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −5.0 ± 0.3 3.6 ± 0.2
2296 MAT-POS-bbbbc21a-2 molecule c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl −5.0 ± 0.2 3.6 ± 0.2
2297 ALP-UNI-0676e700-13 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(nc5)S(=O)(=O)N −5.0 ± 0.3 3.6 ± 0.2
2298 RUB-POS-1325a9ea-10 molecule COc1cc2cncc(c2cc1OC)NC(=O)C3CCOc4c3cc(cc4)Cl −5.0 ± 0.1 3.63 ± 0.09
2299 DAR-DIA-6be260fc-2 molecule CC(C)C[C@H]1CN(C(=O)C12CNc3c2cc(cc3)Cl)c4cncc5c4cccc5 −5.0 ± 0.6 3.6 ± 0.4
2300 RAL-THA-e002e396-6 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CS(=O)(=O)N −5.0 ± 0.2 3.6 ± 0.1
Last updated 2021-06-04T18:13:56.580002+00:00
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