Compounds

Showing 101 through 200 of 657
Rank Compound SMILES ΔG / kcal M-1 pIC50
101 MAT-POS-c0609ef7-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(F)F −7.6 ± 0.1 5.6 ± 0.1
102 PET-UNK-158bee2a-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 −7.6 ± 0.1 5.55 ± 0.09
103 MIC-UNK-50cce87d-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl −7.6 ± 0.1 5.55 ± 0.09
104 MAK-UNK-ffc90da7-6 molecule CC(CNCCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1 5.5 ± 0.1
105 PET-UNK-8df914d1-1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1 5.54 ± 0.10
106 PET-UNK-e274cad4-1 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.6 ± 0.1 5.5 ± 0.1
107 PET-UNK-b1ef24dc-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 −7.6 ± 0.1 5.53 ± 0.08
108 PET-UNK-ac320b15-3 molecule c1cc(cc(c1)Cl)[C@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 −7.6 ± 0.3 5.5 ± 0.2
109 MAT-POS-29385cc1-2 molecule COc1cc2cncc(c2cc1F)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1 5.53 ± 0.10
110 MAT-POS-f7918075-5 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 −7.58 ± 0.02 5.52 ± 0.02
111 MAT-POS-29385cc1-4 molecule Cc1cc(cc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl)F −7.6 ± 0.1 5.52 ± 0.08
112 MAT-POS-f7918075-7 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −7.6 ± 0.1 5.5 ± 0.1
113 JIN-POS-6dc588a4-22 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 −7.56 ± 0.07 5.51 ± 0.05
114 JOH-UNI-ee5ed7c8-3 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −7.6 ± 0.2 5.5 ± 0.1
115 PET-UNK-f4e47ebd-2 molecule COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.5 ± 0.1 5.49 ± 0.09
116 MAT-POS-199e2e7c-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 −7.5 ± 0.1 5.5 ± 0.1
117 RUB-POS-1325a9ea-12 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 −7.53 ± 0.07 5.48 ± 0.05
118 JOH-UNI-a38a7bdd-3 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F −7.5 ± 0.1 5.5 ± 0.1
119 EDJ-MED-ee07cf00-18 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.51 ± 0.07 5.47 ± 0.05
120 EDJ-MED-ee07cf00-12 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N −7.51 ± 0.09 5.47 ± 0.06
121 JAG-UCB-a3ef7265-10 molecule Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl −7.5 ± 0.1 5.47 ± 0.10
122 MAT-POS-d8472c4f-2 molecule COC(=O)[C@H]1CC[C@H](O1)CNC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.50 ± 0.09 5.46 ± 0.07
123 JAN-GHE-f4ca5a00-14 molecule c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 −7.5 ± 0.1 5.45 ± 0.09
124 MIC-UNK-7574fcc6-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F −7.5 ± 0.1 5.45 ± 0.09
125 MIC-UNK-5a93dd5f-3 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC5CCCCC5C4 −7.46 ± 0.08 5.43 ± 0.06
126 DAR-DIA-56cf811e-3 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −7.4 ± 0.3 5.4 ± 0.2
127 DAR-DIA-076fb6ea-9 molecule c1ccc2c(c1)cncc2N(C#CC3CCCN3)C(=O)Cc4cccc(c4)Cl −7.4 ± 0.4 5.4 ± 0.3
128 ADA-UCB-6c2cb422-1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.41 ± 0.02 5.40 ± 0.01
129 MAT-POS-f7918075-3 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −7.41 ± 0.04 5.40 ± 0.03
130 MIC-UNK-50cce87d-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.41 ± 0.02 5.39 ± 0.02
131 RUB-POS-1325a9ea-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −7.4 ± 0.1 5.4 ± 0.1
132 DAR-DIA-076fb6ea-10 molecule Cc1ccncc1N(C#CC2CCCN2)C(=O)Cc3cccc(c3)Cl −7.4 ± 0.2 5.4 ± 0.2
133 MAT-POS-bb423b95-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 −7.38 ± 0.03 5.38 ± 0.02
134 NAU-LAT-a5c7d7cb-6 molecule CC(=O)N1CCN(CC1)C(c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 −7.4 ± 0.3 5.4 ± 0.2
135 MAT-POS-8293a91a-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.36 ± 0.09 5.36 ± 0.07
136 RUB-POS-1325a9ea-3 molecule Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −7.36 ± 0.09 5.36 ± 0.07
137 PET-UNK-b1ef24dc-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 −7.35 ± 0.08 5.35 ± 0.06
138 ADA-UCB-6c2cb422-8 molecule COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −7.3 ± 0.3 5.3 ± 0.2
139 PET-UNK-b38839dc-1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.3 ± 0.1 5.33 ± 0.10
140 JIN-POS-6dc588a4-13 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F −7.31 ± 0.04 5.33 ± 0.03
141 DAR-DIA-076fb6ea-7 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C −7.3 ± 0.2 5.3 ± 0.1
142 JAN-GHE-5a013bed-1 molecule Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C −7.29 ± 0.07 5.31 ± 0.05
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 −7.29 ± 0.08 5.31 ± 0.06
144 EDJ-MED-cf4b0d25-2 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.28 ± 0.10 5.30 ± 0.07
145 EDJ-MED-ee07cf00-14 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 −7.28 ± 0.07 5.30 ± 0.05
146 EDJ-MED-cf4b0d25-5 molecule CN(C)C(=O)COCC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.26 ± 0.09 5.29 ± 0.06
147 MAK-UNK-ffc90da7-5 molecule CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 −7.3 ± 0.2 5.3 ± 0.1
148 RUB-POS-1325a9ea-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.25 ± 0.03 5.28 ± 0.02
149 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 −7.2 ± 0.2 5.3 ± 0.2
150 BAR-COM-ebf5acce-14 molecule Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl −7.2 ± 0.2 5.3 ± 0.2
151 MIC-UNK-8971c93c-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 −7.2 ± 0.1 5.26 ± 0.08
152 PET-UNK-1320d94d-28 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.2 ± 0.2 5.3 ± 0.2
153 JOH-UNI-a38a7bdd-8 molecule Cc1ccncc1N(CC2CC2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −7.2 ± 0.1 5.2 ± 0.1
154 RUB-POS-1325a9ea-8 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2ncc3 −7.2 ± 0.1 5.24 ± 0.08
155 BAR-COM-ebf5acce-2 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O −7.2 ± 0.2 5.2 ± 0.1
156 ABI-SAT-4d06482b-2 molecule Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl −7.2 ± 0.1 5.23 ± 0.07
157 PET-UNK-158bee2a-4 molecule c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 −7.2 ± 0.1 5.23 ± 0.10
158 PET-UNK-d899bab6-3 molecule CN(C)c1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.1 ± 0.1 5.2 ± 0.1
159 MIC-UNK-08cd9c58-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −7.12 ± 0.04 5.18 ± 0.03
160 JOH-UNI-50ce7ec3-4 molecule c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −7.1 ± 0.4 5.2 ± 0.3
161 MIC-UNK-13557a72-1 molecule c1cc(cc(c1)Cl)CC(=O)NC2CN3CCC2CC3 −7.1 ± 0.1 5.2 ± 0.1
162 MAT-POS-14ad9fe9-1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 −7.07 ± 0.08 5.15 ± 0.06
163 JOH-UNI-3fc3434e-8 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N −7.1 ± 0.1 5.14 ± 0.10
164 MAT-POS-f7918075-4 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 −7.1 ± 0.1 5.14 ± 0.08
165 RAL-THA-2d450e86-21 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl −7.05 ± 0.08 5.14 ± 0.06
166 PET-UNK-6c2be958-1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −7.0 ± 0.2 5.1 ± 0.1
167 EDJ-MED-ee07cf00-16 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −7.04 ± 0.09 5.13 ± 0.06
168 EDJ-MED-cf4b0d25-1 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 −7.03 ± 0.06 5.12 ± 0.05
169 JOH-UNI-a38a7bdd-5 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C4CC4F −7.0 ± 0.2 5.1 ± 0.2
170 MIC-UNK-67d4a29a-1 molecule CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl −7.0 ± 0.2 5.1 ± 0.1
171 JOH-UNI-3fc3434e-9 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −7.0 ± 0.3 5.1 ± 0.2
172 PET-UNK-d899bab6-2 molecule CN(C)c1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.0 ± 0.1 5.09 ± 0.08
173 JAN-GHE-f4ca5a00-19 molecule CCCCC(c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 −7.0 ± 0.2 5.1 ± 0.1
174 RUB-POS-1325a9ea-15 molecule Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.0 ± 0.1 5.08 ± 0.09
175 VLA-UCB-05e51b3f-15 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −7.0 ± 0.2 5.1 ± 0.1
176 PET-UNK-10339a1d-1 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
177 RAL-THA-2d450e86-19 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl −6.95 ± 0.04 5.06 ± 0.03
178 VLA-UNK-4cf5aa07-2 molecule c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl −6.9 ± 0.1 5.06 ± 0.07
179 PET-UNK-b1ef24dc-3 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 −6.9 ± 0.1 5.05 ± 0.09
180 RAL-THA-2d450e86-20 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.92 ± 0.05 5.04 ± 0.04
181 EDJ-MED-cf4b0d25-4 molecule CC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.92 ± 0.07 5.04 ± 0.05
182 JIN-POS-6dc588a4-14 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 −6.91 ± 0.07 5.03 ± 0.05
183 EDJ-MED-ee07cf00-1 molecule Cn1c(=O)ccn(c1=O)CC(=O)NC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.91 ± 0.07 5.03 ± 0.05
184 JAN-GHE-5a013bed-3 molecule c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl −6.89 ± 0.08 5.02 ± 0.06
185 JOH-UNI-50ce7ec3-5 molecule Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F −6.9 ± 0.3 5.0 ± 0.2
186 MAT-POS-bb423b95-2 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 −6.88 ± 0.06 5.01 ± 0.05
187 TRY-UNI-9f475305-7 molecule Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 −6.9 ± 0.2 5.0 ± 0.2
188 ADA-UCB-6c2cb422-9 molecule Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl −6.9 ± 0.2 5.0 ± 0.2
189 MAT-POS-afd4d4fd-3 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl −6.87 ± 0.05 5.00 ± 0.04
190 JAN-GHE-83b26c96-6 molecule CC(C)c1c(cncn1)NC(=O)C(C)c2cccc(c2)Cl −6.9 ± 0.1 5.0 ± 0.1
191 MAT-POS-afd4d4fd-1 molecule Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −6.86 ± 0.06 4.99 ± 0.04
192 MAT-POS-e1b5ac6b-1 molecule c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl −6.9 ± 0.1 4.99 ± 0.10
193 TRY-UNI-714a760b-3 molecule Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N −6.85 ± 0.08 4.99 ± 0.06
194 JIN-POS-6dc588a4-21 molecule c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl −6.81 ± 0.06 4.96 ± 0.05
195 JOH-UNI-ee5ed7c8-1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −6.8 ± 0.1 4.95 ± 0.10
196 MAT-POS-bb423b95-9 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl −6.79 ± 0.05 4.94 ± 0.03
197 MAT-POS-a13804f0-1 molecule Cc1nc2n(n1)CC(CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.78 ± 0.07 4.94 ± 0.05
198 PET-UNK-f92d7c0c-9 molecule CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl −6.8 ± 0.1 4.94 ± 0.10
199 EDJ-MED-ee07cf00-10 molecule c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F −6.77 ± 0.09 4.93 ± 0.06
200 SAM-UNK-2684b532-6 molecule CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F −6.75 ± 0.08 4.92 ± 0.06
Last updated 2021-11-12T06:17:11.317694+00:00
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