Compounds

Showing 1 through 91 of 9737
Rank Compound SMILES ΔG / kcal M-1 pIC50
1 DAR-DIA-5ff57136-12 molecule c1ccc2c(c1)cncc2N(C#CC3CCCN3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −12.6 ± 0.2 9.2 ± 0.2
2 DAR-DIA-5ff57136-13 molecule C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.5 ± 0.1 9.09 ± 0.10
3 EDJ-MED-28ec730d-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 −12.4 ± 0.2 9.0 ± 0.2
4 VLA-UCB-34f3ed0c-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5cc[nH]n5 −12.4 ± 0.2 9.0 ± 0.2
5 VLA-UCB-34f3ed0c-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 −12.3 ± 0.3 9.0 ± 0.2
6 VLA-UCB-34f3ed0c-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCC5CC(=O)NC5 −12.3 ± 0.3 8.9 ± 0.2
7 MAK-UNK-8be7dca9-6 molecule c1cc(c2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl)CN −12.03 ± 0.10 8.76 ± 0.07
8 MAK-UNK-3875bbc8-2 molecule CN(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4)Cl −11.97 ± 0.08 8.72 ± 0.06
9 DAR-DIA-5ff57136-17 molecule c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.9 ± 0.2 8.7 ± 0.1
10 NAU-LAT-b7d8c353-8 molecule c1cc(c2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl)CN −11.92 ± 0.10 8.68 ± 0.07
11 JOH-SUS-a69c159d-6 molecule c1ccc2c(c1)c(c(nc2F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −11.88 ± 0.06 8.66 ± 0.04
12 JOH-SUS-a69c159d-7 molecule c1cc2c(cc1F)c(c(nc2F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −11.83 ± 0.06 8.62 ± 0.04
13 EDJ-MED-e4b030d8-6 molecule CCC[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −11.5 ± 0.1 8.38 ± 0.08
14 EDJ-MED-28ec730d-2 molecule COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.4 ± 0.2 8.3 ± 0.1
15 DAR-DIA-0d514e7d-4 molecule C[C@H]1COc2c(cc(cc2OC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −11.4 ± 0.2 8.3 ± 0.2
16 VLA-UCB-50c39ae8-1 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.3 ± 0.2 8.2 ± 0.1
17 DAR-DIA-0d514e7d-28 molecule C[C@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl −11.13 ± 0.10 8.11 ± 0.07
18 MAK-UNK-8be7dca9-1 molecule c1cc2c(cc1CN3CCNCC3)cncc2NC(=O)C4CCOc5c4cc(cc5)Cl −11.1 ± 0.1 8.08 ± 0.09
19 EDJ-MED-28ec730d-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 −11.1 ± 0.2 8.1 ± 0.2
20 MAK-UNK-83e0a0b4-2 molecule c1cc2c(cc1CN3CCNCC3)cncc2N(CCNC4CNC4)C(=O)C5CCOc6c5cc(cc6)Cl −11.0 ± 0.3 8.0 ± 0.2
21 MAK-UNK-3875bbc8-1 molecule Cc1ccc2c(c1)C(CCO2)C(=O)N(C)c3cncc4c3cccc4 −10.96 ± 0.09 7.98 ± 0.07
22 BEN-BAS-5c03e89e-1 molecule CC(C)(C1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl)O −10.9 ± 0.1 7.96 ± 0.07
23 PET-UNK-29afea89-1 molecule C#C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.9 ± 0.1 7.94 ± 0.08
24 JOH-SUS-a69c159d-5 molecule c1cc2c(cc1F)c(cnc2F)NC(=O)C3CCOc4c3cc(cc4)Cl −10.82 ± 0.05 7.88 ± 0.04
25 ADA-UCB-dc2b944c-16 molecule CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C −10.7 ± 0.1 7.83 ± 0.08
26 JOH-SUS-a69c159d-2 molecule c1ccc2c(c1)c(cnc2F)NC(=O)C3CCOc4c3cc(cc4)Cl −10.73 ± 0.05 7.82 ± 0.04
27 MAK-UNK-8be7dca9-5 molecule c1cc2c(cc1CN)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −10.71 ± 0.09 7.80 ± 0.07
28 ALP-POS-d3acb8cc-1 molecule C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −10.69 ± 0.09 7.79 ± 0.06
29 DAR-DIA-6a508060-10 molecule CC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.7 ± 0.1 7.77 ± 0.08
30 JOH-UNI-f51e3bbc-4 molecule COc1c(c2ccccc2cn1)NC(=O)C3CCOc4c3cc(cc4)Cl −10.7 ± 0.1 7.8 ± 0.1
31 MAK-UNK-8be7dca9-4 molecule c1cc2cncc(c2cc1N3CCNCC3)NC(=O)C4CCOc5c4cc(cc5)Cl −10.65 ± 0.09 7.76 ± 0.06
32 MAT-POS-8a69d52e-4 molecule CC1COc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl −10.65 ± 0.06 7.75 ± 0.04
33 DAR-DIA-0d514e7d-8 molecule C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)C#N −10.60 ± 0.08 7.72 ± 0.06
34 DAR-DIA-0d514e7d-25 molecule C[C@H]1COc2c(cc(cc2OC)Cl)[C@]1(C)C(=O)Nc3cncc4c3cccc4 −10.6 ± 0.1 7.70 ± 0.10
35 JAG-UCB-706446eb-4 molecule CCOC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.6 ± 0.2 7.7 ± 0.2
36 MAK-UNK-8be7dca9-7 molecule c1cc2cncc(c2cc1C(=O)O)NC(=O)C3CCOc4c3cc(cc4)Cl −10.41 ± 0.09 7.58 ± 0.06
37 MAT-POS-8a69d52e-1 molecule CC1CC(c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −10.34 ± 0.08 7.53 ± 0.06
38 DAR-DIA-0d514e7d-1 molecule C[C@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 −10.3 ± 0.1 7.50 ± 0.09
39 BEN-DND-c852c98b-4 molecule c1cc2cncc(c2cc1O)NC(=O)C3CCOc4c3cc(cc4)Cl −10.28 ± 0.05 7.49 ± 0.04
40 EDJ-MED-e4b030d8-11 molecule C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −10.25 ± 0.06 7.47 ± 0.04
41 BEN-DND-c852c98b-1 molecule c1cc2cncc(c2cc1C#N)NC(=O)C3CCOc4c3cc(cc4)Cl −10.23 ± 0.05 7.45 ± 0.04
42 PET-UNK-29afea89-2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.2 ± 0.1 7.43 ± 0.10
43 DAR-DIA-6a508060-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)C#N −10.14 ± 0.07 7.39 ± 0.05
44 DAR-DIA-23e5a6a0-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(N5)CCC6)Cl −10.0 ± 0.3 7.3 ± 0.2
45 ALP-POS-696356e4-1 molecule c1cc2cncc(c2cc1F)NC(=O)C3CCOc4c3cc(cc4)Cl −9.91 ± 0.05 7.22 ± 0.04
46 BEN-DND-c852c98b-6 molecule c1cc2cncc(c2cc1OC(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −9.90 ± 0.07 7.21 ± 0.05
47 BEN-DND-c852c98b-5 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl −9.89 ± 0.09 7.20 ± 0.06
48 MAK-UNK-8be7dca9-2 molecule c1cc2c(cc1CC(=O)N)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −9.84 ± 0.09 7.17 ± 0.07
49 ALP-POS-d3acb8cc-4 molecule C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −9.80 ± 0.06 7.14 ± 0.04
50 NAU-LAT-0543f7f2-10 molecule CC(=O)NCCOc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −9.8 ± 0.3 7.1 ± 0.2
51 EDJ-MED-e4b030d8-2 molecule C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −9.78 ± 0.05 7.12 ± 0.04
52 EDJ-MED-e4b030d8-13 molecule C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.77 ± 0.07 7.11 ± 0.05
53 MAT-POS-b3e365b9-1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.75 ± 0.04 7.11 ± 0.03
54 MAT-POS-f7918075-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −9.74 ± 0.05 7.10 ± 0.03
55 VLA-UCB-1dbca3b4-15 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −9.71 ± 0.04 7.07 ± 0.03
56 DAR-DIA-0d514e7d-29 molecule C[C@@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl −9.7 ± 0.2 7.1 ± 0.1
57 EDJ-MED-e4b030d8-7 molecule COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −9.7 ± 0.1 7.0 ± 0.1
58 BEN-DND-c852c98b-7 molecule c1cc2cncc(c2cc1C(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −9.58 ± 0.06 6.98 ± 0.05
59 DAR-DIA-23e5a6a0-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(N5)COC6)Cl −9.6 ± 0.5 7.0 ± 0.4
60 ADA-UCB-dc2b944c-11 molecule c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.56 ± 0.08 6.96 ± 0.06
61 BEN-DND-c852c98b-2 molecule c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −9.52 ± 0.07 6.94 ± 0.05
62 VLA-UCB-05e51b3f-13 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −9.5 ± 0.3 6.9 ± 0.2
63 MAT-POS-11b63608-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)Br −9.43 ± 0.06 6.87 ± 0.04
64 EDJ-MED-e4b030d8-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)Cl −9.4 ± 0.1 6.86 ± 0.08
65 DAR-DIA-6a508060-4 molecule COc1cc(cc2c1OCCC2C(=O)Nc3cncc4c3cccc4)Cl −9.4 ± 0.1 6.85 ± 0.08
66 ADA-UCB-dc2b944c-10 molecule Cc1c(c2ccccc2cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.4 ± 0.1 6.83 ± 0.07
67 MAK-UNK-8be7dca9-9 molecule c1cc2c(cc1C(=O)O)cncc2NC(=O)C3CCOc4c3cc(cc4)Cl −9.16 ± 0.07 6.67 ± 0.05
68 EDJ-MED-e4b030d8-1 molecule C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −9.1 ± 0.1 6.64 ± 0.08
69 MAK-UNK-8be7dca9-8 molecule c1cc2cncc(c2cc1CC(=O)O)NC(=O)C3CCOc4c3cc(cc4)Cl −9.10 ± 0.08 6.63 ± 0.06
70 DAR-DIA-6a508060-8 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4)C5CC5 −9.0 ± 0.1 6.59 ± 0.08
71 ADA-UCB-dc2b944c-9 molecule c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Br −9.0 ± 0.1 6.56 ± 0.09
72 DAR-DIA-23e5a6a0-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(N5)CC6)Cl −9.0 ± 0.3 6.5 ± 0.2
73 ADA-UCB-dc2b944c-12 molecule Cc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.94 ± 0.07 6.51 ± 0.05
74 DAR-DIA-6a508060-9 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −8.9 ± 0.3 6.5 ± 0.2
75 VLA-UCB-1dbca3b4-14 molecule CC1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −8.9 ± 0.1 6.49 ± 0.08
76 BEN-DND-c852c98b-3 molecule CC(C)(c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl)O −8.90 ± 0.09 6.48 ± 0.06
77 EDJ-MED-e4b030d8-8 molecule Cc1c(ccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4)Cl −8.78 ± 0.07 6.40 ± 0.05
78 ADA-UCB-dc2b944c-7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F −8.77 ± 0.07 6.39 ± 0.05
79 ADA-UCB-dc2b944c-5 molecule Cc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 −8.75 ± 0.06 6.37 ± 0.05
80 JOH-SUS-a69c159d-1 molecule Cc1c2ccccc2c(cn1)NC(=O)C3CCOc4c3cc(cc4)Cl −8.69 ± 0.06 6.33 ± 0.05
81 EDJ-MED-e4b030d8-3 molecule C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 −8.69 ± 0.07 6.33 ± 0.05
82 DAR-DIA-6a508060-13 molecule CS(=O)(=O)NCCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.6 ± 0.3 6.3 ± 0.2
83 MAK-UNK-8be7dca9-3 molecule c1ccc2c(c1)cncc2NC(=O)C3c4cc(ccc4OCC3CN)Cl −8.5 ± 0.1 6.19 ± 0.09
84 ADA-UCB-dc2b944c-8 molecule c1cc2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)c(c1)Cl −8.48 ± 0.06 6.18 ± 0.04
85 MAK-UNK-8be7dca9-10 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(Oc4c3cc(cc4)Cl)C(=O)O −7.89 ± 0.08 5.74 ± 0.06
86 ALP-UNI-4b8a177c-1 molecule c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3c(ccc4O)Cl −7.7 ± 0.2 5.6 ± 0.1
87 EDJ-MED-28ec730d-1 molecule COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.5 ± 0.2 5.5 ± 0.2
88 JOH-UNI-f51e3bbc-3 molecule c1ccc2c(c1)cnc(c2NC(=O)C3CCOc4c3cc(cc4)Cl)O −7.4 ± 0.2 5.4 ± 0.1
89 ALP-POS-477dc5b7-3 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CCC5CC5 −6.87 ± 0.09 5.00 ± 0.07
90 JAG-UCB-706446eb-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)O −6.5 ± 0.2 4.8 ± 0.2
91 JOH-SUS-a69c159d-3 molecule c1ccc2c(c1)c(cnc2C(F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −5.9 ± 0.2 4.3 ± 0.1
Last updated 2021-01-29T14:28:41.668428+00:00
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