Compounds

Showing 101 through 200 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
101 DAR-DIA-0cde14eb-55 molecule CC(c1cccc(c1)C2(CC2)C)C(=O)Nc3cncc4c3cccc4 −9.7 ± 0.3 7.1 ± 0.2
102 GIA-UNK-80c9bc96-1 molecule c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl −9.7 ± 0.2 7.1 ± 0.2
103 MAT-POS-b5746674-108 molecule Cc1ccc(cc1)CN2CCC(C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −9.7 ± 0.2 7.1 ± 0.1
104 MAT-POS-f9802937-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −9.70 ± 0.10 7.07 ± 0.07
105 DAR-DIA-ecdbc7dd-18 molecule CC(=O)N1CCN(CC1)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.7 ± 0.2 7.1 ± 0.2
106 DAR-DIA-0d514e7d-31 molecule CC1CCOC2C=CC(=CC2C1C(=O)Nc3cncc4c3cccc4)Cl −9.7 ± 0.3 7.1 ± 0.2
107 MAK-UNK-8be7dca9-3 molecule c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4OCC3CN)Cl −9.7 ± 0.2 7.1 ± 0.2
108 MIC-UNK-cdc2493e-20 molecule CC(=O)N(C)C1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.7 ± 0.2 7.0 ± 0.2
109 MAT-POS-4223bc15-40 molecule Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl −9.66 ± 0.08 7.03 ± 0.06
110 EDG-MED-90036822-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(c5c[nH]nc5)F −9.7 ± 0.2 7.0 ± 0.2
111 MAT-POS-e69ad64a-2 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl −9.64 ± 0.10 7.02 ± 0.07
112 MIC-UNK-cdc2493e-5 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CC5CCCCC5C4 −9.6 ± 0.2 7.0 ± 0.1
113 RAL-THA-1d44ff04-5 molecule CNC(=O)c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −9.6 ± 0.4 7.0 ± 0.3
114 LON-WEI-5e7d1b3e-56 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccsc3C(=O)OC −9.6 ± 0.2 7.0 ± 0.2
115 ADA-UCB-dc2b944c-14 molecule C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.6 ± 0.2 7.0 ± 0.2
116 MIC-UNK-644c43c7-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CNCC(F)(F)F −9.6 ± 0.2 7.0 ± 0.1
117 VLA-UCB-34f3ed0c-12 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CNC3=O −9.6 ± 0.4 7.0 ± 0.3
118 MAK-UNK-f481d203-3 molecule c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)N −9.6 ± 0.3 7.0 ± 0.2
119 ALP-UNI-0676e700-18 molecule Cc1nnc2n1C[C@@H](N(C2)C)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.6 ± 0.4 7.0 ± 0.3
120 MAT-POS-2492181e-9 molecule CC1CCN(CC1)Cc2ccc(cc2)NC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −9.5 ± 0.2 7.0 ± 0.2
121 ALP-UNI-0676e700-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)CC(=O)N −9.5 ± 0.3 6.9 ± 0.2
122 ALP-POS-e0fe77e5-7 molecule c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(cc5)Cl −9.5 ± 0.3 6.9 ± 0.2
123 PET-UNK-1b92fa34-4 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CS(=O)(=O)Cc4c3cc(c(c4)F)Cl −9.5 ± 0.3 6.9 ± 0.2
124 MIC-UNK-cdc2493e-22 molecule c1ccc2c(c1)cncc2NC(=O)N(CCn3ccnn3)c4cccc(c4)Cl −9.5 ± 0.3 6.9 ± 0.2
125 VLA-UCB-34f3ed0c-6 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CC4CCCCC4 −9.5 ± 0.3 6.9 ± 0.2
126 MAK-UNK-ffc90da7-9 molecule CC1C(CCO1)SCC(C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −9.5 ± 0.4 6.9 ± 0.3
127 MAT-POS-89e65850-1 molecule COC1(CC(=O)Nc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.3 6.9 ± 0.2
128 EDJ-MED-50011917-2 molecule Cc1c(cc(cc1OC2CC(=O)N2)Cl)CC(=O)Nc3cncc4c3cccc4 −9.5 ± 0.4 6.9 ± 0.3
129 MIC-UNK-cdc2493e-3 molecule c1ccc(cc1)CCN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.3 6.9 ± 0.2
130 ALP-POS-e0fe77e5-4 molecule c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(c(c5)Cl)Cl −9.5 ± 0.2 6.9 ± 0.2
131 MAK-UNK-83e0a0b4-4 molecule CCCCc1ccc2c(c1)C(CCO2)C(=O)N(CCNC3CNC3)c4cncc5c4cccc5 −9.5 ± 0.4 6.9 ± 0.3
132 LON-WEI-4d77710c-29 molecule CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −9.5 ± 0.2 6.9 ± 0.2
133 LON-WEI-adc59df6-52 molecule CC(C)(C)c1ccc(cc1)N(C(c2cncc3c2cccc3)C(=O)NC(C)(C)C)C(=O)C=C −9.5 ± 0.2 6.9 ± 0.2
134 LON-WEI-af038623-3 molecule C=CC(=O)Nc1cncc2c1cccc2 −9.5 ± 0.3 6.9 ± 0.2
135 LAU-MED-88a3970a-14 molecule COCCCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −9.5 ± 0.2 6.9 ± 0.2
136 MIC-UNK-bcd487e9-4 molecule c1ccc2c(c1)cncc2NC(=O)N(CC3CCCO3)c4cccc(c4)Cl −9.5 ± 0.2 6.9 ± 0.2
137 DAR-DIA-ecdbc7dd-11 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CN5CCCCC5 −9.5 ± 0.1 6.89 ± 0.08
138 NAU-LAT-b7d8c353-8 molecule c1cc(c2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl)CN −9.4 ± 0.3 6.9 ± 0.2
139 ALP-POS-fab80cf2-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C(C4CC(=O)N4)(F)F −9.4 ± 0.2 6.9 ± 0.1
140 KAD-UNI-8a629cb0-2 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)CC(=O)NC[C@@]56OC[C@@](C5)(C6)C(=O)N)cc1 −9.4 ± 0.4 6.9 ± 0.3
141 DAR-DIA-0cde14eb-50 molecule CC1(CC1)c2cccc(c2)NC(=O)Nc3cncc4c3cccc4 −9.4 ± 0.2 6.9 ± 0.2
142 VLA-UCB-1dbca3b4-16 molecule c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4OCC3=O)Cl −9.4 ± 0.3 6.9 ± 0.2
143 MAK-UNK-919546f0-4 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3O −9.4 ± 0.3 6.9 ± 0.2
144 JAG-UCB-706446eb-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCC(F)(F)F −9.4 ± 0.4 6.9 ± 0.3
145 DAR-DIA-f6ee7aeb-2 molecule c1ccc2c(c1)cncc2N3CC(C(CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5ccccc5C#N −9.4 ± 0.4 6.9 ± 0.3
146 EDJ-MED-28ec730d-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CCOCC5 −9.4 ± 0.3 6.9 ± 0.2
147 VLA-UCB-05e51b3f-1 molecule CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3 −9.4 ± 0.3 6.9 ± 0.2
148 ALP-POS-2da19ca7-3 molecule Cn1cnc2c(c1=O)CCN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.4 ± 0.3 6.8 ± 0.2
149 KAD-UNI-cb0f2bbc-22 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNCCN5C(=O)c6ccccc6C5=O −9.4 ± 0.1 6.85 ± 0.09
150 LAU-MED-88a3970a-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4CCCCO)Cl −9.4 ± 0.2 6.8 ± 0.1
151 MAT-POS-ec6d90b7-6 molecule COc1ccc2cncc(c2c1)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −9.38 ± 0.09 6.83 ± 0.07
152 LON-WEI-4d77710c-47 molecule CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C −9.4 ± 0.3 6.8 ± 0.2
153 DAR-DIA-5ff57136-11 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.4 ± 0.2 6.8 ± 0.1
154 KAD-UNI-cb0f2bbc-13 molecule Cn1c(nc2c1c(=O)[nH]c(=O)n2C)CNC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.3 ± 0.1 6.81 ± 0.09
155 ED_-GRI-5b13fbe2-35 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5c(c(cn5)C6=CCNCC6)N −9.3 ± 0.4 6.8 ± 0.3
156 PET-UNK-5d7c542f-5 molecule C=CS(=O)(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.3 ± 0.1 6.8 ± 0.1
157 ALF-EVA-5b152d2f-2 molecule Cc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.3 ± 0.3 6.8 ± 0.2
158 LON-WEI-4d77710c-60 molecule CC1CCN(CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −9.3 ± 0.5 6.8 ± 0.3
159 MIC-UNK-50cce87d-11 molecule Cc1cccc2c1c(cnc2)N3CCCC(C3=O)c4cccc(c4)Cl −9.3 ± 0.2 6.8 ± 0.2
160 RAL-THA-1d44ff04-2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCc4[nH]ncn4 −9.3 ± 0.2 6.8 ± 0.2
161 EDJ-MED-e4b030d8-11 molecule C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.28 ± 0.09 6.76 ± 0.07
162 MIC-UNK-bcd487e9-9 molecule Cn1cc(nn1)CN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.2 ± 0.2 6.7 ± 0.2
163 MAT-POS-3b92565d-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −9.2 ± 0.3 6.7 ± 0.2
164 JAG-UCB-7b680c2b-1 molecule CC(C)(C)OC(=O)NCc1cccc(c1)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.2 ± 0.3 6.7 ± 0.2
165 ALP-UNI-0676e700-24 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5[C@H](CC(=O)N5)C(F)(F)F −9.2 ± 0.3 6.7 ± 0.2
166 EDJ-MED-611d11e7-7 molecule COc1ccc2cncc(c2c1)NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC −9.21 ± 0.09 6.71 ± 0.07
167 MAK-UNK-c749d764-33 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)CC3CCCC(C3O)C(F)F −9.2 ± 0.2 6.7 ± 0.1
168 ALP-POS-ce760d3f-6 molecule COc1ccc2cncc(c2c1)NC(=O)C3=CCOc4c3cc(cc4)Cl −9.2 ± 0.3 6.7 ± 0.2
169 EDJ-MED-e4b030d8-6 molecule CCC[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.2 ± 0.2 6.7 ± 0.1
170 PET-UNK-bcc8fd08-1 molecule [2H]C([2H])([2H])O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.20 ± 0.09 6.70 ± 0.07
171 ALP-POS-2da19ca7-6 molecule Cn1c(nnn1)C2=CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.2 ± 0.3 6.7 ± 0.2
172 MAT-POS-b3e365b9-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.20 ± 0.10 6.70 ± 0.07
173 ALP-UNI-3496895b-6 molecule CCN1CCN(CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.2 ± 0.4 6.7 ± 0.3
174 MAT-POS-3b92565d-8 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)OC −9.2 ± 0.4 6.7 ± 0.3
175 ALP-UNI-0676e700-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc6nnnn6c5 −9.2 ± 0.4 6.7 ± 0.3
176 DAR-DIA-0cde14eb-47 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)Cl −9.2 ± 0.2 6.7 ± 0.1
177 DAR-DIA-076fb6ea-3 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −9.2 ± 0.2 6.7 ± 0.2
178 MAT-POS-afd4d4fd-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl −9.2 ± 0.3 6.7 ± 0.2
179 MAK-UNK-8be7dca9-7 molecule c1cc2cncc(c2cc1C(=O)O)NC(=O)C3CCOc4c3cc(cc4)Cl −9.1 ± 0.2 6.7 ± 0.2
180 MAT-POS-4223bc15-18 molecule CN(C)C(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl −9.14 ± 0.09 6.66 ± 0.06
181 LON-WEI-4d77710c-15 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCCC3=O −9.1 ± 0.2 6.7 ± 0.2
182 MIC-UNK-cdc2493e-21 molecule CC(=O)N(C)C1CCC(C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.1 ± 0.2 6.7 ± 0.1
183 PET-UNK-bcc8fd08-2 molecule [2H]C([2H])([2H])O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −9.12 ± 0.09 6.64 ± 0.07
184 MAK-UNK-919546f0-2 molecule c1ccc(cc1)C(C(=O)Nc2cncc3c2cccc3)N −9.1 ± 0.2 6.6 ± 0.2
185 EDJ-MED-d203f206-16 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5c6[nH]nnn6 −9.1 ± 0.3 6.6 ± 0.2
186 KAD-UNI-8a629cb0-20 molecule C[C@@H](C(=O)N1CCC(CC1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.1 ± 0.4 6.6 ± 0.3
187 LON-WEI-4d77710c-13 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC3CCCO3 −9.1 ± 0.4 6.6 ± 0.3
188 ERI-UCB-ce40166b-10 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)OC4CCC(=O)N4)C#N −9.1 ± 0.2 6.6 ± 0.1
189 DAR-DIA-53551c05-6 molecule c1ccc2c(c1)cncc2CN3c4ccccc4C(=O)C3=O −9.1 ± 0.2 6.6 ± 0.2
190 DAR-DIA-6be260fc-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNc5c4cc(cc5)Cl −9.1 ± 0.3 6.6 ± 0.3
191 VLA-UCB-34f3ed0c-1 molecule C=C(C#N)C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.1 ± 0.3 6.6 ± 0.2
192 LON-WEI-4d77710c-59 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)CC4CCCO4 −9.1 ± 0.1 6.61 ± 0.09
193 VLA-UNK-83c3754c-1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(cc5)Cl)NC3=O −9.1 ± 0.4 6.6 ± 0.3
194 PET-UNK-8df914d1-1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −9.1 ± 0.1 6.61 ± 0.10
195 EDJ-MED-c314995a-1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cccc(c4)Cl −9.07 ± 0.09 6.61 ± 0.07
196 KAD-UNI-877d7bed-11 molecule CC(C)(C1CCN(C1)C(=O)COc2cc(cc3c2OCCC3C(=O)Nc4cncc5c4cccc5)Cl)O −9.1 ± 0.1 6.6 ± 0.1
197 MAT-POS-53907a1c-3 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(cc(c4)Cl)OC5CC(=O)N5 −9.06 ± 0.09 6.60 ± 0.06
198 MAT-POS-e69ad64a-1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)C3CCNc4c3cc(cc4)Cl −9.1 ± 0.3 6.6 ± 0.2
199 RAL-THA-8416115c-2 molecule CN1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.1 ± 0.2 6.6 ± 0.1
200 DAR-DIA-0d514e7d-4 molecule C[C@H]1COc2c(cc(cc2OC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −9.0 ± 0.2 6.6 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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