Compounds

Showing 101 through 200 of 657
Rank Compound SMILES ΔG / kcal M-1 pIC50
101 JIN-POS-6dc588a4-22 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 −7.80 ± 0.07 5.68 ± 0.05
102 ALP-POS-95b75b4d-6 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2O −7.8 ± 0.1 5.67 ± 0.10
103 RAL-THA-2d450e86-22 molecule COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −7.8 ± 0.1 5.66 ± 0.08
104 PET-UNK-b1ef24dc-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 −7.8 ± 0.1 5.66 ± 0.08
105 MAT-POS-f7918075-5 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 −7.77 ± 0.02 5.66 ± 0.02
106 PET-UNK-f4e47ebd-2 molecule COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.2 5.7 ± 0.1
107 PET-UNK-f4e47ebd-1 molecule COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.8 ± 0.1 5.65 ± 0.10
108 DAR-DIA-076fb6ea-8 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −7.8 ± 0.2 5.6 ± 0.1
109 ROB-UNI-daaf9793-4 molecule c1ccc2c(c1)CC(CC2=O)NC(=O)Cc3cccc(c3)Cl −7.7 ± 0.1 5.64 ± 0.10
110 EDJ-MED-ee07cf00-18 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.75 ± 0.09 5.64 ± 0.07
111 RUB-POS-1325a9ea-14 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.74 ± 0.08 5.64 ± 0.05
112 SAM-UNK-2684b532-1 molecule Cc1ccncc1NC(=O)C(c2ccccc2)c3cccc(c3)Cl −7.7 ± 0.1 5.63 ± 0.08
113 NAU-LAT-2fed8305-1 molecule CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.73 ± 0.05 5.63 ± 0.03
114 JOH-UNI-a38a7bdd-2 molecule c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −7.7 ± 0.3 5.6 ± 0.2
115 MAT-POS-c0609ef7-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(F)F −7.7 ± 0.1 5.62 ± 0.10
116 RIT-UNK-fa3975ff-1 molecule COc1ccnc(c1)NC(=O)C(C#N)c2cccc(c2)Cl −7.7 ± 0.3 5.6 ± 0.2
117 JOH-UNI-3fc3434e-12 molecule CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −7.7 ± 0.1 5.61 ± 0.10
118 PET-UNK-1320d94d-6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −7.7 ± 0.2 5.6 ± 0.2
119 MAT-POS-199e2e7c-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 −7.7 ± 0.1 5.6 ± 0.1
120 ALP-POS-3fc1724e-8 molecule c1ccc2c(c1)[nH]c(n2)NC(=O)C(CCC3CCCCC3)c4cccc(c4)Cl −7.7 ± 0.2 5.6 ± 0.2
121 PET-UNK-ac320b15-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.7 ± 0.2 5.6 ± 0.1
122 MAT-POS-29385cc1-1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.7 ± 0.1 5.57 ± 0.10
123 JAN-GHE-f4ca5a00-14 molecule c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 −7.6 ± 0.1 5.57 ± 0.08
124 EDG-MED-0da5ad92-1 molecule Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl −7.6 ± 0.1 5.6 ± 0.1
125 PET-UNK-b38839dc-1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1 5.55 ± 0.09
126 MAT-POS-bb423b95-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 −7.60 ± 0.03 5.54 ± 0.02
127 JOH-UNI-3fc3434e-1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.2 5.5 ± 0.1
128 JOH-UNI-50ce7ec3-4 molecule c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −7.6 ± 0.4 5.5 ± 0.3
129 ABI-SAT-4d06482b-2 molecule Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl −7.6 ± 0.1 5.52 ± 0.08
130 MAT-POS-8293a91a-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.57 ± 0.09 5.51 ± 0.06
131 ADA-UCB-6c2cb422-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.56 ± 0.02 5.51 ± 0.01
132 RUB-POS-1325a9ea-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.54 ± 0.02 5.49 ± 0.02
133 MIC-UNK-50cce87d-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.53 ± 0.02 5.48 ± 0.01
134 JOH-UNI-a38a7bdd-4 molecule Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl −7.5 ± 0.2 5.5 ± 0.1
135 JIN-POS-6dc588a4-13 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F −7.52 ± 0.03 5.48 ± 0.02
136 ALP-POS-ddb41b15-9 molecule COc1cccc(c1)C(c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl −7.5 ± 0.2 5.5 ± 0.2
137 MAT-POS-d8472c4f-2 molecule COC(=O)[C@H]1CC[C@H](O1)CNC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.48 ± 0.09 5.45 ± 0.07
138 RUB-POS-1325a9ea-17 molecule c1ccc2c(c1)c(cnc2F)NC(=O)Cc3cccc(c3)Cl −7.48 ± 0.03 5.45 ± 0.02
139 MIC-UNK-7574fcc6-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F −7.5 ± 0.1 5.44 ± 0.10
140 EDJ-MED-ee07cf00-12 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N −7.47 ± 0.07 5.44 ± 0.05
141 MAK-UNK-ffc90da7-6 molecule CC(CNCCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.5 ± 0.1 5.4 ± 0.1
142 DAR-DIA-076fb6ea-16 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S −7.4 ± 0.1 5.42 ± 0.09
143 MAT-POS-8293a91a-6 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.44 ± 0.09 5.42 ± 0.06
144 EDJ-MED-ee07cf00-14 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 −7.36 ± 0.09 5.37 ± 0.06
145 MAT-POS-29385cc1-3 molecule Cc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.3 ± 0.1 5.35 ± 0.08
146 DAR-DIA-56cf811e-3 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −7.3 ± 0.3 5.3 ± 0.2
147 PET-UNK-d899bab6-3 molecule CN(C)c1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.3 ± 0.2 5.3 ± 0.1
148 RUB-POS-1325a9ea-12 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 −7.28 ± 0.07 5.30 ± 0.05
149 EDJ-MED-cf4b0d25-5 molecule CN(C)C(=O)COCC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.28 ± 0.07 5.30 ± 0.05
150 RUB-POS-1325a9ea-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −7.3 ± 0.1 5.30 ± 0.09
151 MIC-UNK-8971c93c-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 −7.3 ± 0.1 5.29 ± 0.08
152 DAR-DIA-076fb6ea-10 molecule Cc1ccncc1N(C#CC2CCCN2)C(=O)Cc3cccc(c3)Cl −7.3 ± 0.2 5.3 ± 0.2
153 JAN-GHE-5a013bed-10 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl −7.3 ± 0.1 5.28 ± 0.08
154 MAK-UNK-ffc90da7-5 molecule CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 −7.3 ± 0.2 5.3 ± 0.1
155 JAN-GHE-5a013bed-1 molecule Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C −7.24 ± 0.08 5.28 ± 0.06
156 MIC-UNK-13557a72-1 molecule c1cc(cc(c1)Cl)CC(=O)NC2CN3CCC2CC3 −7.2 ± 0.1 5.27 ± 0.10
157 EDJ-MED-cf4b0d25-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.23 ± 0.09 5.26 ± 0.07
158 PET-UNK-158bee2a-4 molecule c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 −7.2 ± 0.1 5.25 ± 0.10
159 MAT-POS-afd4d4fd-1 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −7.20 ± 0.05 5.25 ± 0.04
160 PET-UNK-b1ef24dc-4 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 −7.2 ± 0.1 5.21 ± 0.08
161 JOH-UNI-3fc3434e-3 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −7.2 ± 0.2 5.2 ± 0.1
162 PET-UNK-1320d94d-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.1 ± 0.2 5.2 ± 0.2
163 JAN-GHE-5a013bed-3 molecule c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl −7.14 ± 0.08 5.20 ± 0.06
164 JOH-UNI-ee5ed7c8-5 molecule CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −7.1 ± 0.2 5.2 ± 0.2
165 EDJ-MED-cf4b0d25-1 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 −7.13 ± 0.08 5.19 ± 0.06
166 JOH-UNI-ee5ed7c8-12 molecule CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −7.1 ± 0.1 5.2 ± 0.1
167 PET-UNK-f92d7c0c-1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 −7.1 ± 0.1 5.19 ± 0.09
168 ROB-UNI-daaf9793-1 molecule c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl −7.1 ± 0.1 5.18 ± 0.09
169 RUB-POS-1325a9ea-16 molecule c1ccc2c(c1)C(CC2=O)NC(=O)Cc3cccc(c3)Cl −7.1 ± 0.1 5.15 ± 0.09
170 BAR-COM-ebf5acce-11 molecule Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl −7.0 ± 0.3 5.1 ± 0.2
171 ALP-POS-a9ad2217-2 molecule CN(C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.0 ± 0.2 5.1 ± 0.1
172 MAT-POS-bb423b95-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 −7.03 ± 0.07 5.12 ± 0.05
173 RUB-POS-1325a9ea-3 molecule Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −7.0 ± 0.1 5.10 ± 0.09
174 BEN-DND-1e24cf73-7 molecule Cc1ncc(n1c2cccc(c2)OC)NC(=O)Cc3cccc(c3)Cl −7.0 ± 0.2 5.1 ± 0.2
175 JOH-UNI-ee5ed7c8-3 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −7.0 ± 0.1 5.1 ± 0.1
176 RAL-THA-2d450e86-19 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl −6.96 ± 0.03 5.07 ± 0.02
177 EDJ-MED-50fe53e8-3 molecule c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.0 ± 0.1 5.1 ± 0.1
178 EDJ-MED-ee07cf00-16 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −6.95 ± 0.09 5.06 ± 0.06
179 RAL-THA-2d450e86-20 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.95 ± 0.05 5.06 ± 0.04
180 JOH-UNI-ee5ed7c8-1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −6.9 ± 0.2 5.1 ± 0.1
181 EDJ-MED-ee07cf00-1 molecule Cn1c(=O)ccn(c1=O)CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.94 ± 0.07 5.06 ± 0.05
182 EDJ-MED-cf4b0d25-4 molecule CC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.93 ± 0.08 5.05 ± 0.05
183 JOH-UNI-50ce7ec3-6 molecule Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F −6.9 ± 0.3 5.0 ± 0.2
184 MIC-UNK-5a93dd5f-5 molecule CC(=O)NC1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.9 ± 0.1 5.0 ± 0.1
185 PET-UNK-1320d94d-23 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −6.9 ± 0.2 5.0 ± 0.2
186 MAT-POS-a13804f0-1 molecule Cc1nc2n(n1)CC(CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.89 ± 0.09 5.02 ± 0.06
187 EDJ-MED-ee07cf00-15 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 −6.88 ± 0.09 5.01 ± 0.07
188 RAL-THA-2d450e86-21 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl −6.88 ± 0.07 5.01 ± 0.05
189 SAM-UNK-2684b532-6 molecule CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F −6.9 ± 0.1 5.01 ± 0.08
190 BAR-COM-ebf5acce-2 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O −6.9 ± 0.2 5.0 ± 0.1
191 PET-UNK-bbe8d7ff-1 molecule Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl −6.9 ± 0.1 5.0 ± 0.1
192 EDJ-MED-97c1bf5c-1 molecule COc1nnc2n1cnc(c2NC(=O)Cc3cccc(c3)Cl)O −6.9 ± 0.2 5.0 ± 0.1
193 ALP-POS-3b848b35-3 molecule c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl −6.9 ± 0.1 4.99 ± 0.10
194 DAR-DIA-076fb6ea-15 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S −6.8 ± 0.2 5.0 ± 0.1
195 JAN-GHE-83b26c96-9 molecule Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C −6.8 ± 0.2 5.0 ± 0.1
196 JIN-POS-6dc588a4-14 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 −6.83 ± 0.07 4.98 ± 0.05
197 PET-UNK-d899bab6-1 molecule CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −6.8 ± 0.1 4.97 ± 0.09
198 MIC-UNK-5a93dd5f-9 molecule CN(C)C1CCN(C1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.8 ± 0.1 4.96 ± 0.09
199 MAT-POS-fce787c2-1 molecule CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.81 ± 0.09 4.96 ± 0.06
200 EDJ-MED-ee07cf00-6 molecule Cn1cc(cn1)C2=NOC(C2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.81 ± 0.07 4.96 ± 0.05
Last updated 2021-11-12T06:11:06.748777+00:00
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