Compounds

Showing 1 through 100 of 10131
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 −12.7 ± 0.2 9.2 ± 0.1
2 DAR-DIA-5ff57136-17 molecule c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.5 ± 0.2 9.1 ± 0.1
3 EN300-263085_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)n6cnnn6 −12.5 ± 0.3 9.1 ± 0.2
4 EN300-99391_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC5CCOC5 −12.4 ± 0.4 9.0 ± 0.3
5 DAR-DIA-5ff57136-16 molecule CC(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.3 ± 0.1 8.9 ± 0.1
6 EN300-1073320_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C5(CCC5)O)O −12.2 ± 0.4 8.9 ± 0.3
7 EN300-1696962_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCCn5cnnn5 −12.1 ± 0.3 8.8 ± 0.2
8 EN300-219496_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5CCCN(C5)S(=O)(=O)N −12.1 ± 0.6 8.8 ± 0.4
9 EN300-364679_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCn5cnnn5 −12.1 ± 0.3 8.8 ± 0.2
10 EN300-1703852_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[C@H]5COC(=O)N5 −12.0 ± 0.3 8.8 ± 0.2
11 EN300-33513_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CSCC(=O)N −12.0 ± 0.3 8.7 ± 0.2
12 EN300-86878_1 molecule C#CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.9 ± 0.2 8.7 ± 0.2
13 ALP-UNI-44c99a80-2 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −11.9 ± 0.2 8.7 ± 0.1
14 DAR-DIA-5ff57136-10 molecule c1ccc2c(c1)cncc2N(C#CC#N)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.9 ± 0.1 8.7 ± 0.1
15 EN300-174603_3 molecule CN(C(=O)CCOCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC −11.8 ± 0.3 8.6 ± 0.2
16 EN300-315792_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCC(F)F −11.8 ± 0.3 8.6 ± 0.2
17 EN300-254883_1 molecule Cc1c(non1)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.8 ± 0.2 8.6 ± 0.2
18 EN300-2908024_3 molecule CCC(C)(C(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.8 ± 0.5 8.6 ± 0.4
19 DAR-DIA-5ff57136-13 molecule C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.7 ± 0.1 8.55 ± 0.10
20 EN300-702714_1 molecule Cc1c(c(=O)cco1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.3 8.5 ± 0.2
21 EN300-365398_3 molecule Cn1c(nnn1)CCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.4 8.5 ± 0.3
22 EN300-197715_3 molecule Cc1nnnn1CCCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.3 8.5 ± 0.2
23 EN300-10170_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C(CO)NC(=O)N −11.5 ± 0.3 8.4 ± 0.2
24 FRA-DIA-13af2da5-2 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.5 ± 0.2 8.4 ± 0.2
25 EN300-212341_1 molecule Cn1ccnc1COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.5 ± 0.3 8.4 ± 0.2
26 EN300-205486_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cnccc5O −11.5 ± 0.4 8.4 ± 0.3
27 EN300-106432_1 molecule C#CCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.5 ± 0.2 8.4 ± 0.1
28 EN300-195924_3 molecule CC1(CCC(=O)NC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.5 ± 0.4 8.4 ± 0.3
29 EN300-251396_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC(C5)(CO)O −11.5 ± 0.5 8.4 ± 0.4
30 EN300-39501_1 molecule COCCS(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.5 ± 0.3 8.4 ± 0.2
31 EN300-301925_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CCCOC5)C#N −11.3 ± 0.3 8.2 ± 0.2
32 EN300-310398_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CCN(CC5)S(=O)(=O)N −11.3 ± 0.3 8.2 ± 0.2
33 EN300-10895_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCC#N −11.3 ± 0.2 8.2 ± 0.2
34 EN300-62574_3 molecule Cn1c(nnn1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.3 ± 0.3 8.2 ± 0.2
35 EN300-204936_1 molecule Cn1c(cnn1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.2 ± 0.2 8.2 ± 0.2
36 EN300-246440_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)n6cncn6 −11.2 ± 0.5 8.2 ± 0.3
37 EN300-202922_3 molecule CC(C(C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O −11.2 ± 0.3 8.2 ± 0.2
38 EN300-260816_3 molecule CN1CCC(C1=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.2 ± 0.3 8.2 ± 0.2
39 EN300-260152_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cnns5 −11.2 ± 0.2 8.2 ± 0.2
40 EN300-80522_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCC5CCOC5 −11.2 ± 0.2 8.2 ± 0.1
41 EN300-172179_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CN5CCOC5=O −11.2 ± 0.3 8.2 ± 0.2
42 EN300-171766_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCc5n[nH]c(=O)s5 −11.2 ± 0.3 8.1 ± 0.2
43 EN300-218116_2 molecule CC(CO)(CO)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.2 ± 0.4 8.1 ± 0.3
44 EN300-173006_3 molecule CC(c1nnnn1C)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.2 ± 0.2 8.1 ± 0.2
45 EN300-103144_1 molecule CSCCC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −11.2 ± 0.3 8.1 ± 0.2
46 EN300-7436306_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NO[C@H]6[C@@H]5COC6 −11.1 ± 0.2 8.1 ± 0.2
47 EN300-1719075_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC6(COC6)C(C5)(CO)F −11.1 ± 0.4 8.1 ± 0.3
48 EN300-783124_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(C5CCOC5)F −11.1 ± 0.2 8.1 ± 0.1
49 EN300-113218_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CSC5CCOC5=O −11.1 ± 0.3 8.1 ± 0.2
50 EN300-07879_1 molecule CSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.1 ± 0.2 8.1 ± 0.2
51 EN300-120820_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5cn[nH]c5=O −11.0 ± 0.3 8.0 ± 0.2
52 EN300-12929_1 molecule Cc1cc(no1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.3 8.0 ± 0.2
53 VLA-UCB-34f3ed0c-21 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCC5CC(=O)NC5 −11.0 ± 0.3 8.0 ± 0.3
54 EN300-92472_1 molecule Cn1c(ccn1)COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.3 8.0 ± 0.2
55 EN300-13890_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CSC5CCS(=O)(=O)C5 −11.0 ± 0.3 8.0 ± 0.2
56 EN300-205635_1 molecule COC(=O)COCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.2 8.0 ± 0.2
57 EN300-1600517_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(CO)F −11.0 ± 0.2 8.0 ± 0.2
58 EN300-179091_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC(F)F −11.0 ± 0.3 8.0 ± 0.2
59 EN300-21303_1 molecule CCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.3 8.0 ± 0.2
60 EN300-246747_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC5CC(=O)NC5 −11.0 ± 0.2 8.0 ± 0.1
61 EN300-60033_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCC5CCCO5 −11.0 ± 0.2 8.0 ± 0.2
62 VLA-UCB-551c2366-1 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.2 8.0 ± 0.2
63 EN300-6482967_2 molecule CNS(=O)(=O)CCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.4 8.0 ± 0.3
64 EN300-195590_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC5CCCNC(=O)C5 −11.0 ± 0.4 8.0 ± 0.3
65 EN300-316258_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCc5cc[nH]c(=O)c5 −10.9 ± 0.3 8.0 ± 0.2
66 EN300-1932780_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C(C(F)F)O −10.9 ± 0.3 8.0 ± 0.2
67 EN300-1911992_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(C5CCOC5)O −10.9 ± 0.4 7.9 ± 0.3
68 VLA-UCB-34f3ed0c-8 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5cc[nH]n5 −10.9 ± 0.3 7.9 ± 0.2
69 VLA-UCB-50c39ae8-9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4OC5CC(=O)N5)Cl)CCC6CCCCC6 −10.9 ± 0.3 7.9 ± 0.2
70 EN300-216673_2 molecule Cn1c(cnn1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.9 ± 0.3 7.9 ± 0.2
71 EN300-67023_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS(=O)(=O)CC5CCCO5 −10.9 ± 0.4 7.9 ± 0.3
72 EN300-1715993_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCn5ccnn5 −10.9 ± 0.2 7.9 ± 0.2
73 EN300-227218_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN6CCC5C6 −10.9 ± 0.3 7.9 ± 0.2
74 EN300-195756_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC5CCC(=O)N5 −10.9 ± 0.2 7.9 ± 0.1
75 EN300-11195_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCC5 −10.8 ± 0.3 7.9 ± 0.2
76 EN300-175186_3 molecule CC(CO)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.8 ± 0.2 7.9 ± 0.2
77 EN300-73772_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5[nH]c(=O)[nH]n5 −10.8 ± 0.3 7.9 ± 0.2
78 EN300-65839_4 molecule CCC(C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.8 ± 0.4 7.9 ± 0.3
79 ALP-UNI-44c99a80-3 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −10.8 ± 0.2 7.8 ± 0.1
80 EN300-83766_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC#CCO −10.8 ± 0.2 7.8 ± 0.1
81 EN300-108236_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cn5cc(nn5)CO −10.8 ± 0.3 7.8 ± 0.2
82 EN300-128750_1 molecule CC(=O)N(C)CCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.8 ± 0.3 7.8 ± 0.2
83 EN300-755161_3 molecule Cn1ncc(n1)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.7 ± 0.3 7.8 ± 0.3
84 EN300-3710141_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CCCO5)C#N −10.7 ± 0.3 7.8 ± 0.2
85 EN300-185378_3 molecule CC(COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −10.7 ± 0.2 7.8 ± 0.2
86 EN300-6494158_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC5CC(CO5)CO −10.7 ± 0.2 7.8 ± 0.2
87 EN300-221518_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCCO −10.7 ± 0.1 7.8 ± 0.1
88 DAR-DIA-5ff57136-14 molecule CC(C)(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −10.7 ± 0.2 7.8 ± 0.2
89 EN300-171766_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5n[nH]c(=O)s5 −10.7 ± 0.3 7.8 ± 0.2
90 EN300-1715993_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5ccnn5 −10.7 ± 0.2 7.8 ± 0.1
91 EN300-51736_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COc5cccc(c5)C(=O)N −10.7 ± 0.3 7.8 ± 0.2
92 VLA-UCB-34f3ed0c-4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cc[nH]n5 −10.7 ± 0.2 7.8 ± 0.2
93 EN300-1705754_3 molecule CC1(CS(=O)(=O)C1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.7 ± 0.3 7.8 ± 0.2
94 EN300-66432_3 molecule CN(C)S(=O)(=O)CCCOCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.6 ± 0.4 7.7 ± 0.3
95 EN300-370967_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN5CCOC5=O −10.6 ± 0.2 7.7 ± 0.1
96 DAR-DIA-5ff57136-11 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −10.6 ± 0.2 7.7 ± 0.1
97 EN300-7463171_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCS(=O)(=O)CCO −10.6 ± 0.6 7.7 ± 0.5
98 EN300-173216_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(=O)NCC5CC5 −10.6 ± 0.2 7.7 ± 0.2
99 EN300-1248250_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CN(C5)C(=O)N −10.6 ± 0.2 7.7 ± 0.2
100 EN300-51028_1 molecule CC(C)S(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.6 ± 0.3 7.7 ± 0.2
Last updated 2021-02-01T11:51:43.789544+00:00
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