Compounds

Showing 2101 through 2200 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
2101 MAK-UNK-b7886382-3 molecule CCCCN(c1ccc(cc1)N(C)C)C(=O)Cc2cncc3c2cccc3 −5.5 ± 0.3 4.0 ± 0.3
2102 ALP-POS-f13221e1-1 molecule Cn1ccc2c1cc(cc2)CC(=O)Nc3cncc4c3cccc4 −5.5 ± 0.3 4.0 ± 0.3
2103 RAL-THA-58fba2bc-4 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)OCCO −5.5 ± 0.2 4.0 ± 0.1
2104 KAD-UNI-8a629cb0-23 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5C[C@@H]6[C@@H]5C[C@H](C6)C(=O)N −5.5 ± 0.3 4.0 ± 0.2
2105 RAL-THA-05e671eb-22 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cccc4F −5.5 ± 0.4 4.0 ± 0.3
2106 BEN-BAS-c2bc0d80-2 molecule c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4N=CO3)Cl −5.5 ± 0.2 4.0 ± 0.2
2107 RAL-THA-2d450e86-5 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)C#N −5.46 ± 0.10 3.98 ± 0.07
2108 MAT-POS-4223bc15-15 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CNC5 −5.5 ± 0.1 3.98 ± 0.08
2109 RAL-THA-2d450e86-29 molecule COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −5.5 ± 0.5 4.0 ± 0.4
2110 MIC-UNK-50cce87d-10 molecule c1cc(cc(c1)Cl)C2CCCN(C2=O)c3cncc4c3c(ccc4)Cl −5.4 ± 0.2 4.0 ± 0.1
2111 NIR-WEI-f9286bb6-1 molecule CNC(=O)C(c1cncc2c1cccc2)N(Cc3ccccc3Cl)C(=O)C=C −5.45 ± 0.09 3.97 ± 0.07
2112 MAT-POS-9ff17035-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CCC(=O)N4 −5.44 ± 0.07 3.97 ± 0.05
2113 RAL-THA-2d450e86-36 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3Cl −5.44 ± 0.10 3.96 ± 0.07
2114 DAR-DIA-0d514e7d-21 molecule C[C@H]1COc2c(cc(cc2N3CCNCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.2 4.0 ± 0.2
2115 LON-WEI-5e7d1b3e-9 molecule Cc1cc(no1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.4 ± 0.5 4.0 ± 0.3
2116 EDG-MED-90036822-19 molecule Cn1ccnc1C(C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −5.4 ± 0.4 4.0 ± 0.3
2117 KAD-UNI-8a629cb0-37 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5c(=O)c6ccnn6cn5 −5.4 ± 0.4 4.0 ± 0.3
2118 CHO-MSK-5891c1ff-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5n[nH]c(=O)s5 −5.4 ± 0.4 4.0 ± 0.3
2119 JOH-UNI-f51e3bbc-1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)C3CCOc4c3cc(cc4)Cl −5.43 ± 0.09 3.95 ± 0.07
2120 EDJ-MED-d203f206-28 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC5CCN(CC5)c6[nH]ncn6 −5.4 ± 0.3 4.0 ± 0.2
2121 DAR-DIA-0d514e7d-22 molecule C[C@H]1COc2c(cc(cc2N3CCN(CC3)C)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.4 4.0 ± 0.3
2122 EDJ-MED-7587a9ee-3 molecule CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −5.4 ± 0.2 4.0 ± 0.1
2123 EDJ-MED-c82a5324-3 molecule CC(C)(CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl)O −5.4 ± 0.2 3.9 ± 0.2
2124 EDG-MED-10fcb19e-2 molecule COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)NS(=O)(=O)C −5.4 ± 0.2 3.9 ± 0.2
2125 KAD-UNI-cb0f2bbc-3 molecule CC(C)(C)OC(=O)NCc1c(n(nn1)C)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.2 3.9 ± 0.1
2126 EDJ-MED-15e90dfc-4 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CNCc5ccccn5 −5.4 ± 0.2 3.9 ± 0.1
2127 MAT-POS-281d2ee9-2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4[nH]cnn4 −5.4 ± 0.4 3.9 ± 0.3
2128 EDG-MED-90036822-64 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CN(C5)CC(F)F −5.4 ± 0.4 3.9 ± 0.3
2129 EDG-MED-90036822-46 molecule COCCNCC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F −5.4 ± 0.5 3.9 ± 0.4
2130 ROB-UNI-30edb307-1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCc3cccc(c3)F)c4cc(cc5c4CCOC5)F −5.4 ± 0.3 3.9 ± 0.2
2131 ERI-UCB-8d4e5055-3 molecule CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −5.4 ± 0.3 3.9 ± 0.2
2132 KAD-UNI-8a629cb0-29 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CC6(CC6)S(=O)(=O)N5 −5.4 ± 0.5 3.9 ± 0.4
2133 BRU-THA-55eab31a-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CCNc5c4cc(cc5)Cl)C=N3 −5.4 ± 0.3 3.9 ± 0.2
2134 ALP-UNI-0676e700-12 molecule Cc1ccc(=O)n(n1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.4 3.9 ± 0.3
2135 EDG-MED-90036822-103 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CC6(C5)CC(C6)CN −5.4 ± 0.4 3.9 ± 0.3
2136 ALF-EVA-5b152d2f-3 molecule c1cc2cncc(c2cc1Cl)NC(=O)[C@@H]3CCCOc4c3cc(cc4)Cl −5.4 ± 0.3 3.9 ± 0.2
2137 JOH-UNI-ea72002d-7 molecule c1ccc2c(c1)cncc2N(C(=O)C3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F −5.4 ± 0.2 3.9 ± 0.2
2138 VLA-MRT-8c78ee15-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CNCc5c4cc(cc5)Cl)NC3=O −5.4 ± 0.4 3.9 ± 0.3
2139 JOH-UNI-6e27fddc-8 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=N\CC(F)(F)F)/Cc3cncc4c3cccc4 −5.4 ± 0.2 3.9 ± 0.2
2140 RAL-THA-05e671eb-32 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3c(ccc4)Cl −5.4 ± 0.2 3.9 ± 0.2
2141 MAT-POS-8293a91a-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −5.4 ± 0.2 3.9 ± 0.1
2142 LON-WEI-5e7d1b3e-53 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCCN(C3)Cc4ccccc4F −5.4 ± 0.5 3.9 ± 0.4
2143 ED_-GRI-5b13fbe2-69 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5CC5N −5.4 ± 0.3 3.9 ± 0.2
2144 MAT-POS-90505e2b-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)OC3=O −5.38 ± 0.10 3.92 ± 0.07
2145 EDG-MED-90036822-98 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CCCN5CC(F)F −5.4 ± 0.3 3.9 ± 0.2
2146 ALF-EVA-82cf4849-11 molecule COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)OC(F)F −5.4 ± 0.2 3.9 ± 0.2
2147 MIC-UNK-7574fcc6-2 molecule c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3c(cc(c4)F)F −5.4 ± 0.3 3.9 ± 0.2
2148 DAR-DIA-0d514e7d-5 molecule C[C@H]1COc2c(cc(cc2NC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.2 3.9 ± 0.2
2149 RAL-THA-05e671eb-19 molecule COc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −5.4 ± 0.4 3.9 ± 0.3
2150 MAT-POS-e6dd326d-14 molecule Cn1ccnc1NCC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.4 ± 0.1 3.9 ± 0.1
2151 BEN-DND-a02b439d-10 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CNCc4c3cc(c(c4)Cl)Cl −5.4 ± 0.2 3.9 ± 0.1
2152 RAL-THA-05e671eb-27 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3c(c(cc4)Cl)Cl −5.4 ± 0.4 3.9 ± 0.3
2153 JOH-UNI-21fd6073-3 molecule COC(=O)CN(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl −5.4 ± 0.3 3.9 ± 0.2
2154 ALP-UNI-8e43a71e-14 molecule Cc1cc(=O)n2c(n1)nc([nH]2)NC(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.4 ± 0.3 3.9 ± 0.2
2155 EDG-MED-90036822-89 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC5CCC6(CNC6)CO5 −5.4 ± 0.4 3.9 ± 0.3
2156 EDJ-MED-6864a934-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCc6c5n[nH]n6 −5.4 ± 0.4 3.9 ± 0.3
2157 MIC-UNK-d58dbb53-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OCC5CCS(=O)(=O)C5 −5.4 ± 0.1 3.9 ± 0.1
2158 EDG-MED-ba1ac7b9-2 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC5CO −5.4 ± 0.4 3.9 ± 0.3
2159 PET-UNK-1320d94d-2 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.4 ± 0.4 3.9 ± 0.3
2160 VLA-UCB-34f3ed0c-7 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CN4CCNCC4 −5.3 ± 0.6 3.9 ± 0.4
2161 JOH-UNI-3fc3434e-5 molecule CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −5.3 ± 0.4 3.9 ± 0.3
2162 MIC-UNK-7574fcc6-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F −5.3 ± 0.1 3.9 ± 0.1
2163 PET-UNK-1320d94d-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −5.3 ± 0.2 3.9 ± 0.2
2164 EDG-MED-90036822-37 molecule CC(C(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F)O −5.3 ± 0.3 3.9 ± 0.3
2165 MIC-UNK-ea4eb352-2 molecule COC1(CN(Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.2 3.9 ± 0.1
2166 ALF-EVA-82cf4849-12 molecule COC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)OC5COC5 −5.3 ± 0.2 3.9 ± 0.2
2167 ALP-UNI-4b8a177c-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3c(ccc4O)Cl −5.33 ± 0.09 3.89 ± 0.07
2168 KAD-UNI-8a629cb0-36 molecule CS(=O)(=O)N1CCC(CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.6 3.9 ± 0.4
2169 EDG-MED-90036822-32 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(c[nH]n5)F −5.3 ± 0.7 3.9 ± 0.5
2170 ALP-UNI-76695c4f-5 molecule CC(C(=O)N)N1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.2 3.9 ± 0.2
2171 ALP-UNI-dbbfd3db-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5cnc(n5)C(F)(F)F −5.3 ± 0.2 3.9 ± 0.2
2172 ALF-EVA-07677224-8 molecule Cn1cc(nc1)S(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −5.3 ± 0.1 3.88 ± 0.08
2173 MIC-UNK-460e637d-3 molecule CN1CCN(CC1COc2cccnc2)C(=O)Cc3cncc4c3cccc4 −5.3 ± 0.3 3.9 ± 0.2
2174 MAT-POS-b5746674-107 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 −5.3 ± 0.1 3.87 ± 0.09
2175 DAR-DIA-076fb6ea-12 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/CN4CCCCC4 −5.3 ± 0.4 3.9 ± 0.3
2176 CHO-MSK-5891c1ff-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCC#N −5.3 ± 0.4 3.9 ± 0.3
2177 EDG-MED-90036822-54 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCn5ccnc5 −5.3 ± 0.4 3.9 ± 0.3
2178 ALP-POS-ce760d3f-8 molecule c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(cc4)Cl −5.30 ± 0.07 3.86 ± 0.05
2179 EDG-MED-90036822-95 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C5CCNCC5)F −5.3 ± 0.4 3.9 ± 0.3
2180 RAL-THA-05e671eb-23 molecule COc1cccc2c1OCCC2C(=O)Nc3cncc4c3cccc4 −5.3 ± 0.5 3.9 ± 0.3
2181 MIC-UNK-89b52b17-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@]34COC[C@H]3COc5c4cc(cc5)Cl −5.3 ± 0.2 3.9 ± 0.2
2182 PET-UNK-83d689b6-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5nnco5 −5.3 ± 0.2 3.9 ± 0.2
2183 KAD-UNI-8a629cb0-31 molecule C[C@@]12CN(C[C@]1(C(=O)NC2=O)C)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.3 ± 0.5 3.9 ± 0.3
2184 MAT-POS-61f37a1a-15 molecule Cn1c(nc2c1c(=O)[nH]c(=O)n2C)CNCC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.29 ± 0.08 3.85 ± 0.06
2185 ALP-UNI-0676e700-15 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6nncn6nc5 −5.3 ± 0.3 3.9 ± 0.2
2186 MAT-POS-6c284e65-2 molecule CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −5.3 ± 0.4 3.9 ± 0.3
2187 EDG-MED-971238d3-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO −5.3 ± 0.5 3.9 ± 0.3
2188 ALF-EVA-07677224-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C(C#N)(F)F −5.3 ± 0.2 3.9 ± 0.1
2189 EDG-MED-90036822-33 molecule COC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F −5.3 ± 0.4 3.8 ± 0.3
2190 EDG-MED-90036822-40 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CN5CC(C5)O)(F)F −5.3 ± 0.6 3.8 ± 0.4
2191 EDJ-MED-611d11e7-2 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −5.3 ± 0.2 3.8 ± 0.1
2192 KAD-UNI-b13decd3-6 molecule CN(CCO)c1ccc(cn1)CNC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.3 ± 0.1 3.84 ± 0.10
2193 PET-UNK-3bb57da2-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOC5CC5 −5.3 ± 0.2 3.8 ± 0.1
2194 ALP-UNI-76695c4f-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N −5.3 ± 0.3 3.8 ± 0.2
2195 MAT-POS-dc2604c4-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N −5.3 ± 0.2 3.8 ± 0.1
2196 DAR-DIA-e7614d05-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC(F)(F)F −5.3 ± 0.3 3.8 ± 0.2
2197 BEN-DND-c852c98b-7 molecule c1cc2cncc(c2cc1C(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −5.3 ± 0.3 3.8 ± 0.2
2198 EDJ-MED-841e0cf0-8 molecule C[C@]1(CN(Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −5.3 ± 0.3 3.8 ± 0.2
2199 KAD-UNI-877d7bed-6 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4OCCOC5CCS(=O)(=O)CC5)Cl −5.3 ± 0.2 3.8 ± 0.1
2200 EDG-MED-90036822-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn(nn5)CC6CNC6 −5.3 ± 0.4 3.8 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
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