Compounds

Showing 1 through 100 of 2668
Rank Compound SMILES ΔG / kcal M-1 pIC50
1 MAK-UNK-c749d764-11 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3O)C(F)F −17.7 ± 0.2 12.9 ± 0.1
2 LON-WEI-4d77710c-38 molecule CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 −16.2 ± 0.2 11.8 ± 0.2
3 MAK-UNK-c749d764-6 molecule CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −15.4 ± 0.2 11.2 ± 0.1
4 DAR-DIA-9e4459de-11 molecule c1cc2c(cc1OCCOCCOCNC3=CC=CC4C3C(=O)N(C4=O)C5CCC(=O)NC5=O)cncc2NC(=O)C6CCOc7c6cc(cc7)Cl −14.8 ± 0.3 10.8 ± 0.2
5 LON-WEI-5e7d1b3e-48 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC −14.2 ± 0.2 10.3 ± 0.2
6 ALP-POS-347519b5-1 molecule CS(=O)(=O)N1CC2C3CCC(C3)C2C(C1)C(=O)Nc4cncc5c4cccc5 −14.1 ± 0.2 10.3 ± 0.1
7 EDJ-MED-611d11e7-1 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −13.7 ± 0.1 9.96 ± 0.09
8 KAD-UNI-cb0f2bbc-11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNCc5cnn(c5)C6CCS(=O)(=O)C6 −13.6 ± 0.1 9.89 ± 0.09
9 LAU-MED-88a3970a-11 molecule CNCCCc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −13.6 ± 0.2 9.9 ± 0.1
10 DAR-DIA-ecdbc7dd-14 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCNc4c3cc(cc4)Cl)CN5CC5 −13.2 ± 0.3 9.6 ± 0.2
11 ALF-EVA-b701bd13-3 molecule c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(c(n4)Cl)Cl −13.2 ± 0.1 9.6 ± 0.1
12 LON-WEI-5e7d1b3e-44 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccco3 −13.0 ± 0.2 9.5 ± 0.2
13 MIC-UNK-cdc2493e-4 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CC5CCCC5C4 −12.9 ± 0.3 9.4 ± 0.2
14 ALF-EVA-b701bd13-1 molecule CC(=O)Nc1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl −12.8 ± 0.1 9.3 ± 0.1
15 ALF-EVA-0b412456-6 molecule CNc1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −12.6 ± 0.2 9.2 ± 0.2
16 MAK-UNK-6ca90168-25 molecule c1ccc2c(c1)cncc2C(=O)C(=O)Nc3cccc(c3)C#N −12.5 ± 0.2 9.1 ± 0.1
17 VLA-UCB-1dbca3b4-10 molecule c1ccc2c(c1)cncc2N3C(=O)CCC(C3=O)c4cccc(c4)Cl −12.4 ± 0.2 9.0 ± 0.1
18 DAR-DIA-0d514e7d-6 molecule C[C@H]1COc2c(cc(cc2OC3CC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −12.4 ± 0.2 9.0 ± 0.2
19 MAT-POS-b5746674-34 molecule CCCCN(CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −12.3 ± 0.2 9.0 ± 0.1
20 VLA-UCB-1dbca3b4-12 molecule c1ccc2c(c1)cncc2N3C(=O)C(N(C3=O)CC4CCCCC4)c5cccc(c5)Cl −12.3 ± 0.2 8.9 ± 0.1
21 ALF-EVA-0b412456-8 molecule c1cc2cncc(c2cc1C3CNC3)NC(=O)Cc4cc(cc(c4)Cl)OC5CC(=O)N5 −12.1 ± 0.2 8.8 ± 0.1
22 ALP-POS-3b848b35-1 molecule COc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −12.1 ± 0.3 8.8 ± 0.2
23 JAN-GHE-f375bf5b-1 molecule CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC2CCNC2=O)C(=O)Nc3cncc4c3cccc4 −11.7 ± 0.2 8.5 ± 0.1
24 VLA-UCB-1dbca3b4-17 molecule c1ccc2c(c1)cncc2N3C(=O)C(NC3=O)c4cccc(c4)Cl −11.7 ± 0.4 8.5 ± 0.3
25 ALF-EVA-ced740bd-2 molecule COc1cc2cncc(c2c(c1)Cl)NC(=O)C3CCOc4c3cc(cc4)Cl −11.7 ± 0.2 8.5 ± 0.2
26 LON-WEI-4d77710c-55 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 −11.6 ± 0.2 8.4 ± 0.2
27 VLA-UCB-05e51b3f-5 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CCOc5c4cc(cc5)Cl −11.5 ± 0.1 8.41 ± 0.08
28 ERI-UCB-ce40166b-4 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)Oc4cccnc4 −11.4 ± 0.2 8.3 ± 0.2
29 LON-WEI-4d77710c-23 molecule Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F −11.3 ± 0.2 8.2 ± 0.2
30 RAL-THA-4aa06b95-4 molecule CN(C)C(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −11.2 ± 0.1 8.19 ± 0.08
31 DAR-DIA-076fb6ea-15 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S −11.2 ± 0.3 8.2 ± 0.2
32 VLA-UCB-05e51b3f-7 molecule CC(=O)N1CCN(CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@H]4CCOc5c4cc(cc5)Cl −11.2 ± 0.2 8.2 ± 0.1
33 LON-WEI-5e7d1b3e-59 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)CC4CCCO4 −11.2 ± 0.2 8.1 ± 0.1
34 MAT-POS-2492181e-6 molecule CC1CCN(CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −11.2 ± 0.2 8.1 ± 0.2
35 DAR-DIA-5ff57136-13 molecule C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.2 ± 0.2 8.1 ± 0.1
36 BEN-DND-a7517465-5 molecule c1cc2cncc(c2c(c1)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.1 ± 0.3 8.1 ± 0.3
37 DAR-DIA-6a508060-9 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −11.0 ± 0.4 8.0 ± 0.3
38 MAT-POS-4223bc15-13 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CCC5O −11.0 ± 0.2 8.0 ± 0.1
39 LON-WEI-4d77710c-37 molecule CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −10.9 ± 0.2 8.0 ± 0.2
40 LON-WEI-4d77710c-34 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(C3)c4ccccc4 −10.9 ± 0.3 7.9 ± 0.2
41 NIR-THE-ed286faa-2 molecule CCNc1c2cc(ccc2c(cn1)C#N)N(c3cccc(c3)C(=O)N4CCSCC4)C(=O)CCl −10.8 ± 0.3 7.9 ± 0.2
42 LON-WEI-4d77710c-4 molecule Cc1ccc(c(c1)Br)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −10.7 ± 0.2 7.8 ± 0.1
43 ALF-EVA-0b412456-5 molecule c1cc2cncc(c2cc1CN)NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 −10.7 ± 0.2 7.8 ± 0.1
44 MIC-UNK-d36ab305-4 molecule CN(C)c1ccc(cc1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −10.7 ± 0.2 7.8 ± 0.1
45 MIC-UNK-d36ab305-2 molecule CC(=O)Nc1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −10.7 ± 0.2 7.8 ± 0.2
46 EDJ-MED-28ec730d-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 −10.6 ± 0.3 7.7 ± 0.2
47 MAT-POS-2492181e-3 molecule CCCN(CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C −10.6 ± 0.2 7.7 ± 0.1
48 MAT-POS-b5746674-98 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCc4ccccc4C3 −10.6 ± 0.2 7.7 ± 0.2
49 DAR-DIA-0d514e7d-10 molecule C[C@H]1COc2c(cc(cc2Nc3cnn(c3)C)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −10.6 ± 0.2 7.7 ± 0.2
50 MAT-POS-af71705c-2 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3=NN(CC3)c4ccccc4 −10.6 ± 0.2 7.7 ± 0.2
51 DAR-DIA-23e5a6a0-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(N5)COC6)Cl −10.6 ± 0.2 7.7 ± 0.2
52 DAR-DIA-0f2f46c9-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)S(=O)(=O)N −10.5 ± 0.2 7.7 ± 0.1
53 LON-WEI-4d77710c-50 molecule CCCCN(CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −10.5 ± 0.2 7.6 ± 0.2
54 ALP-UNI-76695c4f-2 molecule Cn1c(nnn1)C2CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −10.5 ± 0.3 7.6 ± 0.2
55 MAT-POS-2492181e-10 molecule CC1CCCCN1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −10.4 ± 0.2 7.6 ± 0.1
56 JOH-UNI-f51e3bbc-2 molecule COc1c2ccccc2c(cn1)NC(=O)C3CCOc4c3cc(cc4)Cl −10.4 ± 0.3 7.6 ± 0.2
57 MIC-UNK-0a05c952-1 molecule c1ccc2c(c1)cncc2N3C(CC(C3=O)c4cccc(c4)Cl)C5CO5 −10.4 ± 0.2 7.6 ± 0.1
58 LON-WEI-4d77710c-33 molecule CC1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC −10.4 ± 0.3 7.6 ± 0.2
59 ALP-UNI-dbbfd3db-18 molecule Cn1c(=O)ccn(c1=O)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.4 ± 0.2 7.6 ± 0.2
60 KAD-UNI-877d7bed-8 molecule CC(=O)N1CCN(CC1)C(=O)COc2cc(cc3c2OCCC3C(=O)Nc4cncc5c4cccc5)Cl −10.3 ± 0.2 7.5 ± 0.1
61 RAL-THA-1d44ff04-7 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4[nH]ccn4 −10.2 ± 0.4 7.5 ± 0.3
62 LON-WEI-4d77710c-53 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCCN(C3)Cc4ccccc4F −10.2 ± 0.2 7.4 ± 0.2
63 VLA-UCB-50c39ae8-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4OC5CC(=O)N5)Cl)CCC6CCCCC6 −10.2 ± 0.4 7.4 ± 0.3
64 MAK-UNK-8be7dca9-8 molecule c1cc2cncc(c2cc1CC(=O)O)NC(=O)C3CCOc4c3cc(cc4)Cl −10.1 ± 0.4 7.4 ± 0.3
65 EDJ-MED-e4b030d8-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)Cl −10.1 ± 0.4 7.3 ± 0.3
66 DAR-DIA-0cde14eb-49 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)I −10.0 ± 0.2 7.3 ± 0.1
67 DAR-DIA-5ff57136-14 molecule CC(C)(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −10.0 ± 0.2 7.3 ± 0.1
68 ADA-UCB-dc2b944c-5 molecule Cc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 −10.0 ± 0.4 7.3 ± 0.3
69 MAK-UNK-ffc90da7-5 molecule CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 −10.0 ± 0.2 7.3 ± 0.1
70 MIC-UNK-bcd487e9-10 molecule Cn1cnc(n1)CN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −10.0 ± 0.3 7.3 ± 0.2
71 MIC-UNK-d36ab305-6 molecule CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 −10.0 ± 0.2 7.3 ± 0.1
72 VLA-UCB-50c39ae8-3 molecule c1ccc2c(c1)cncc2N3C(=O)CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −10.0 ± 0.4 7.3 ± 0.3
73 ALP-POS-2da19ca7-5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[nH]nn6 −10.0 ± 0.4 7.2 ± 0.3
74 ALP-UNI-3496895b-10 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F −9.9 ± 0.4 7.2 ± 0.3
75 NIR-WEI-acbd6416-1 molecule C=C(c1cncc2c1cccc2)C(=O)N3CCOc4c3cc(cc4)Cl −9.9 ± 0.3 7.2 ± 0.3
76 LAU-MED-88a3970a-10 molecule CS(=O)(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −9.9 ± 0.2 7.2 ± 0.2
77 LON-WEI-4d77710c-56 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccsc3C(=O)OC −9.9 ± 0.2 7.2 ± 0.1
78 EDG-MED-90036822-77 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)[C@H]5C[C@](C5)(F)CO)cc1 −9.9 ± 0.2 7.2 ± 0.2
79 MIC-UNK-cdc2493e-13 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(CC4)N5CCCCC5 −9.9 ± 0.2 7.2 ± 0.2
80 EDG-MED-ba1ac7b9-31 molecule c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)C6CCCOC6 −9.9 ± 0.2 7.2 ± 0.1
81 VLA-UCB-34f3ed0c-17 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)C6CCCCC6 −9.9 ± 0.2 7.2 ± 0.2
82 ADA-UCB-dc2b944c-11 molecule c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.9 ± 0.3 7.2 ± 0.2
83 DAR-DIA-ecdbc7dd-2 molecule CN1CCN(CC1)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.9 ± 0.2 7.2 ± 0.2
84 LON-WEI-4d77710c-28 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −9.9 ± 0.3 7.2 ± 0.2
85 MAK-UNK-919546f0-5 molecule CN(CC(=O)Nc1cncc2c1cccc2)C=O −9.9 ± 0.2 7.2 ± 0.2
86 MAT-POS-b5746674-105 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCN(CC3)Cc4ccccc4 −9.8 ± 0.2 7.2 ± 0.1
87 ALP-POS-2da19ca7-1 molecule CCNC(=O)CN1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.8 ± 0.2 7.2 ± 0.1
88 MAT-POS-a13804f0-3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −9.82 ± 0.09 7.16 ± 0.07
89 MAT-POS-4223bc15-12 molecule c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N −9.82 ± 0.09 7.15 ± 0.06
90 JOH-UNI-ea72002d-1 molecule c1ccc2c(c1)cncc2N(C(=O)C3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O −9.8 ± 0.3 7.1 ± 0.2
91 MAT-POS-bbbbc21a-1 molecule COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −9.8 ± 0.5 7.1 ± 0.3
92 LON-WEI-4d77710c-54 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 −9.8 ± 0.2 7.1 ± 0.2
93 FRA-DIA-0fa076fe-2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4Cl)O −9.8 ± 0.3 7.1 ± 0.2
94 VLA-UCB-34f3ed0c-19 molecule c1ccc2c(c1)cncc2N(C(=O)c3ccco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −9.8 ± 0.3 7.1 ± 0.2
95 ALP-UNI-44c99a80-4 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl −9.8 ± 0.3 7.1 ± 0.2
96 EDJ-MED-28ec730d-2 molecule COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.8 ± 0.2 7.1 ± 0.2
97 ED_-GRI-5b13fbe2-63 molecule Cc1c(nnn1CCCCO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CN −9.7 ± 0.2 7.1 ± 0.1
98 MIC-UNK-d36ab305-5 molecule CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.7 ± 0.2 7.1 ± 0.1
99 EDG-MED-4c68219f-1 molecule CC(CN1C(=O)C(CO1)N)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.7 ± 0.2 7.1 ± 0.2
100 JOH-SUS-a69c159d-6 molecule c1ccc2c(c1)c(c(nc2F)F)NC(=O)C3CCOc4c3cc(cc4)Cl −9.7 ± 0.2 7.1 ± 0.1
Last updated 2021-06-04T18:13:56.580002+00:00
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