COVID Moonshot Sprint 5 for benzopyran-isoquinoline series retrospective based on x11498 (MAT-POS-b3e365b9-1) to optimize substituents in the P1' pocket with Mpro dimer and neutral Cys145:His41 catalytic dyad
| Rank | Compound | SMILES | ΔG / kcal mol-1 | pIC50 | |
|---|---|---|---|---|---|
| 1 | VLA-UNK-83c3754c-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(cc5)Cl)NC3=O | −15.9 ± 0.2 | 11.6 ± 0.2 |
| 2 | ADA-UCB-dc2b944c-1 |
|
c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)CC6CCCCC6 | −15.5 ± 0.3 | 11.3 ± 0.2 |
| 3 | VLA-UCB-34f3ed0c-18 |
|
c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)N6CCNCC6 | −15.4 ± 0.3 | 11.2 ± 0.2 |
| 4 | VLA-UCB-34f3ed0c-11 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O | −15.4 ± 0.2 | 11.2 ± 0.1 |
| 5 | VLA-UCB-50c39ae8-2 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl | −15.3 ± 0.2 | 11.1 ± 0.2 |
| 6 | VLA-UCB-50c39ae8-9_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 | −15.3 ± 0.4 | 11.1 ± 0.3 |
| 7 | BEN-BAS-c2bc0d80-6 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl | −15.0 ± 0.2 | 10.9 ± 0.2 |
| 8 | VLA-UCB-34f3ed0c-16 |
|
c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)Cc6cc[nH]n6 | −15.0 ± 0.3 | 10.9 ± 0.2 |
| 9 | VLA-UCB-50c39ae8-3 |
|
c1ccc2c(c1)cncc2N3C(=O)CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl | −14.7 ± 0.2 | 10.7 ± 0.2 |
| 10 | EN300-202106_1_1 |
|
Cn1c2c(c(ccn2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)nn1 | −14.6 ± 0.2 | 10.6 ± 0.2 |
| 11 | MIC-UNK-9582b2c5-1 |
|
CC(=O)N1CCC2C(C1)CN(C(=O)C2c3cccc(c3)Cl)c4cncc5c4cccc5 | −14.5 ± 0.2 | 10.6 ± 0.2 |
| 12 | VLA-UNK-83c3754c-2 |
|
CN1C(=O)N(C(=O)[C@@]12COc3c2cc(cc3)Cl)c4cncc5c4cccc5 | −14.3 ± 0.2 | 10.4 ± 0.2 |
| 13 | EN300-125143_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCCCCC(=O)N | −14.3 ± 0.3 | 10.4 ± 0.2 |
| 14 | EN300-1932780_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H](C(F)F)O | −14.2 ± 0.2 | 10.4 ± 0.1 |
| 15 | EN300-1709410_2_3 |
|
C[C@@H]1C[C@H](N1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO | −14.1 ± 0.3 | 10.3 ± 0.2 |
| 16 | DAR-DIA-5d6f1b43-10 |
|
c1ccc2c(c1)cncc2N3CCC4(CCCCC4)N(C3=O)c5cccc(c5)Cl | −14.1 ± 0.2 | 10.3 ± 0.2 |
| 17 | EDJ-MED-6864a934-3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c[nH]n6c5ncc6 | −13.9 ± 0.2 | 10.1 ± 0.2 |
| 18 | PET-UNK-431b3bfb-1 |
|
c1ccc2c(c1)cncc2N3CCO[C@H](C3=O)c4cccc(c4)Cl | −13.9 ± 0.2 | 10.1 ± 0.2 |
| 19 | EN300-106352_2_1 |
|
CN(C)c1c(c(=O)[nH]cn1)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.9 ± 0.4 | 10.1 ± 0.3 |
| 20 | EN300-1273202_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCNC(=O)C(C5)(F)F | −13.9 ± 0.3 | 10.1 ± 0.3 |
| 21 | EN300-719522_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@H]6[C@@H]5CCOC6 | −13.8 ± 0.2 | 10.1 ± 0.2 |
| 22 | ALP-POS-477dc5b7-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl | −13.8 ± 0.3 | 10.1 ± 0.2 |
| 23 | EN300-110423_1_1 |
|
Cc1c(c(=O)[nH]o1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.8 ± 0.2 | 10.1 ± 0.2 |
| 24 | EN300-211158_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(cc(c5)CO)CO | −13.8 ± 0.3 | 10.1 ± 0.2 |
| 25 | VLA-UCB-1dbca3b4-18 |
|
c1ccc2c(c1)cncc2N3C(=O)C(CNC3=O)c4cccc(c4)Cl | −13.8 ± 0.3 | 10.0 ± 0.2 |
| 26 | VLA-UCB-34f3ed0c-17 |
|
c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)C6CCCCC6 | −13.7 ± 0.3 | 10.0 ± 0.2 |
| 27 | PET-UNK-7be94445-1 |
|
c1ccc2c(c1)cncc2N3CCCN(C3=O)c4cccc(c4)Cl | −13.7 ± 0.2 | 10.0 ± 0.1 |
| 28 | EN300-6482967_4_1 |
|
CNS(=O)(=O)CCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 | −13.7 ± 0.4 | 10.0 ± 0.3 |
| 29 | EN300-116313_1_1 |
|
CC(=O)N1CCOC[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.6 ± 0.2 | 9.9 ± 0.2 |
| 30 | VLA-UCB-34f3ed0c-12 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CNC3=O | −13.5 ± 0.2 | 9.8 ± 0.2 |
| 31 | EN300-1681046_1_1 |
|
Cn1c2c(c(n1)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)COCC2 | −13.5 ± 0.3 | 9.8 ± 0.2 |
| 32 | EN300-171522_1_1 |
|
Cn1ccc(=O)c(c1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.4 ± 0.3 | 9.8 ± 0.2 |
| 33 | EN300-30687_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc(c5)OCC(=O)N | −13.4 ± 0.3 | 9.7 ± 0.2 |
| 34 | MIC-UNK-50cce87d-8 |
|
COc1cccc2c1c(cnc2)N3CCC(C3=O)c4cccc(c4)Cl | −13.3 ± 0.3 | 9.7 ± 0.2 |
| 35 | DAR-DIA-5ff57136-16_1 |
|
C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −13.3 ± 0.1 | 9.7 ± 0.1 |
| 36 | VLA-UCB-50c39ae8-9 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4OC5CC(=O)N5)Cl)CCC6CCCCC6 | −13.3 ± 0.4 | 9.7 ± 0.3 |
| 37 | EDJ-MED-6864a934-8 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc6n5nnc6 | −13.3 ± 0.2 | 9.7 ± 0.2 |
| 38 | EN300-05798_1_1 |
|
Cn1c(=O)ccc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.3 ± 0.2 | 9.7 ± 0.2 |
| 39 | ALP-POS-e0fe77e5-1 |
|
c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl | −13.2 ± 0.2 | 9.6 ± 0.2 |
| 40 | EDJ-MED-6864a934-1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(cc(c5)CO)CO | −13.2 ± 0.3 | 9.6 ± 0.2 |
| 41 | EN300-301925_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]5(CCCOC5)C#N | −13.2 ± 0.3 | 9.6 ± 0.2 |
| 42 | VLA-UCB-34f3ed0c-1 |
|
C=C(C#N)C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −13.2 ± 0.1 | 9.6 ± 0.1 |
| 43 | EN300-36731_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(ccs5)n6cnnn6 | −13.2 ± 0.2 | 9.6 ± 0.2 |
| 44 | EN300-378044_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC=CCO5 | −13.1 ± 0.3 | 9.6 ± 0.2 |
| 45 | PET-UNK-3e354a91-1 |
|
c1ccc2c(c1)cncc2N3[C@H](CC[C@H](C3=O)c4cccc(c4)Cl)C#N | −13.1 ± 0.3 | 9.6 ± 0.2 |
| 46 | ALP-POS-e0fe77e5-4 |
|
c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCOc5c4cc(c(c5)Cl)Cl | −13.1 ± 0.2 | 9.6 ± 0.2 |
| 47 | EN300-7549839_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn[nH]c5n6cnnn6 | −13.1 ± 0.3 | 9.5 ± 0.2 |
| 48 | ED_-GRI-5b13fbe2-66 |
|
CN1CCOC(C1)c2ncc(cn2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 | −13.0 ± 0.2 | 9.5 ± 0.2 |
| 49 | EN300-186536_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCCCC5)n6cnnn6 | −13.0 ± 0.3 | 9.5 ± 0.2 |
| 50 | EN300-378373_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC5CC5 | −13.0 ± 0.2 | 9.5 ± 0.1 |
| 51 | VLA-UNK-56836b69-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)NC3=O | −13.0 ± 0.2 | 9.5 ± 0.2 |
| 52 | EN300-170985_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5OCCCO5 | −13.0 ± 0.2 | 9.5 ± 0.2 |
| 53 | VLA-UCB-34f3ed0c-9_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 | −13.0 ± 0.2 | 9.5 ± 0.1 |
| 54 | EN300-6497444_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cnn6c5OC[C@@H](C6)O | −13.0 ± 0.3 | 9.5 ± 0.2 |
| 55 | EDJ-MED-6864a934-9 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N | −13.0 ± 0.3 | 9.5 ± 0.2 |
| 56 | EN300-260816_3_2 |
|
CN1CC[C@H](C1=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −13.0 ± 0.3 | 9.5 ± 0.2 |
| 57 | BEN-BAS-5c03e89e-2 |
|
CC(C)(C1C=Nc2ccc(cc2C1C(=O)Nc3cncc4c3cccc4)Cl)O | −12.9 ± 0.2 | 9.4 ± 0.1 |
| 58 | DAR-DIA-5ff57136-17_1 |
|
c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −12.9 ± 0.2 | 9.4 ± 0.1 |
| 59 | EN300-1073320_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O | −12.9 ± 0.2 | 9.4 ± 0.2 |
| 60 | EN300-92031_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC5[NH2+]C(NO5)c6[nH]ncn6 | −12.9 ± 0.6 | 9.4 ± 0.4 |
| 61 | PET-UNK-12d8d43f-1 |
|
c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl | −12.9 ± 0.2 | 9.4 ± 0.2 |
| 62 | EN300-1709101_1_1 |
|
Cc1nc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.9 ± 0.2 | 9.4 ± 0.2 |
| 63 | EN300-658559_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CC5)n6ccnn6 | −12.8 ± 0.3 | 9.4 ± 0.2 |
| 64 | DAR-DIA-5ff57136-12 |
|
c1ccc2c(c1)cncc2N(C#CC3CCCN3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl | −12.8 ± 0.2 | 9.3 ± 0.1 |
| 65 | PET-UNK-abc197b8-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@H](CNC3=O)c4cccc(c4)Cl | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 66 | EN300-254908_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCOCC5)n6cnnn6 | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 67 | EN300-6739934_1_1 |
|
Cc1cc(nn1CCO)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 68 | EN300-86205_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CC5C(=O)NC=NC5=O | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 69 | EN300-3031933_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@@]6(O5)CCOC6 | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 70 | VLA-UCB-50c39ae8-9_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl)CCC6CCCCC6 | −12.8 ± 0.4 | 9.3 ± 0.3 |
| 71 | MIC-UNK-50cce87d-5 |
|
c1cc(cc(c1)Cl)C2CCN(C2=O)c3cncc4c3c(ccc4)F | −12.8 ± 0.2 | 9.3 ± 0.2 |
| 72 | EN300-124555_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6c(nc5)n[nH]n6 | −12.8 ± 0.2 | 9.3 ± 0.2 |
| 73 | EN300-222357_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCc5cn[nH]n5 | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 74 | DAR-DIA-6be260fc-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CNc5c4cc(cc5)Cl | −12.8 ± 0.3 | 9.3 ± 0.2 |
| 75 | EN300-100689_1_1 |
|
CC(=O)N1CCO[C@@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.7 ± 0.3 | 9.3 ± 0.2 |
| 76 | VLA-UCB-1dbca3b4-10 |
|
c1ccc2c(c1)cncc2N3C(=O)CCC(C3=O)c4cccc(c4)Cl | −12.7 ± 0.3 | 9.3 ± 0.2 |
| 77 | VLA-UCB-34f3ed0c-9 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 | −12.7 ± 0.2 | 9.3 ± 0.1 |
| 78 | ALP-UNI-3735e77e-1 |
|
c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl | −12.7 ± 0.2 | 9.3 ± 0.1 |
| 79 | EN300-6764836_1_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@@H]6[C@H]([C@@H]([C@H]5O6)O)O | −12.7 ± 0.3 | 9.3 ± 0.2 |
| 80 | EN300-1644723_1_5 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5[C@@H]6[C@H]5COCC6 | −12.7 ± 0.2 | 9.3 ± 0.2 |
| 81 | EN300-7431629_1_2 |
|
Cc1nnc2n1CC[C@]2(C)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 | −12.7 ± 0.3 | 9.3 ± 0.3 |
| 82 | VLA-UCB-1dbca3b4-13 |
|
c1ccc2c(c1)cncc2N3C(=O)CCN(C3=O)c4cccc(c4)Cl | −12.7 ± 0.3 | 9.3 ± 0.2 |
| 83 | JOH-UNI-ea72002d-7 |
|
c1ccc2c(c1)cncc2N(C(=O)C3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F | −12.7 ± 0.2 | 9.2 ± 0.1 |
| 84 | EN300-748981_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCn6c5nnc6 | −12.7 ± 0.3 | 9.2 ± 0.3 |
| 85 | EN300-128324_1_1 |
|
Cn1cc(c(=O)c2c1n(nc2)C)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 | −12.7 ± 0.3 | 9.2 ± 0.2 |
| 86 | DAR-DIA-5ff57136-16 |
|
CC(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −12.6 ± 0.1 | 9.21 ± 0.08 |
| 87 | EN300-393341_1_1 |
|
COc1cc(nc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)OC | −12.6 ± 0.2 | 9.2 ± 0.2 |
| 88 | DAR-DIA-5ff57136-12_2 |
|
c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl | −12.6 ± 0.2 | 9.2 ± 0.1 |
| 89 | EN300-6479181_1_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H]6N5C(=O)CC6 | −12.6 ± 0.4 | 9.2 ± 0.3 |
| 90 | EN300-243465_1_1 |
|
Cn1c(cc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F | −12.6 ± 0.2 | 9.2 ± 0.2 |
| 91 | EN300-685077_1_1 |
|
COCCn1cccc(c1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.6 ± 0.3 | 9.2 ± 0.2 |
| 92 | EN300-261210_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@]5(CCOC5)C#N | −12.6 ± 0.3 | 9.2 ± 0.2 |
| 93 | DAR-DIA-6be260fc-3 |
|
C[C@H]1CN(C(=O)C12CNc3c2cc(cc3)Cl)c4cncc5c4cccc5 | −12.6 ± 0.3 | 9.2 ± 0.3 |
| 94 | EN300-1600312_1_1 |
|
Cc1cc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.6 ± 0.2 | 9.2 ± 0.1 |
| 95 | EN300-25960_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCCC5)O | −12.6 ± 0.4 | 9.2 ± 0.3 |
| 96 | EN300-702756_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CS(=O)(=O)CC(=O)N5 | −12.6 ± 0.2 | 9.2 ± 0.2 |
| 97 | EN300-6277108_1_4 |
|
CO[C@H]([C@H]1CCCO1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −12.6 ± 0.2 | 9.1 ± 0.2 |
| 98 | EN300-99391_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CO[C@H]5CCOC5 | −12.5 ± 0.2 | 9.1 ± 0.2 |
| 99 | EN300-79180_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5CCOCC5)O | −12.5 ± 0.3 | 9.1 ± 0.2 |
| 100 | EDJ-MED-6864a934-10 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O | −12.5 ± 0.3 | 9.1 ± 0.2 |