COVID Moonshot Sprint 5 for benzopyran-isoquinoline series retrospective based on P0157 (PET-UNK-29afea89-2) 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 | MAK-UNK-c749d764-11 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3O)C(F)F | −17.7 ± 0.2 | 12.9 ± 0.1 |
| 2 | LON-WEI-4d77710c-38 |
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 | −16.2 ± 0.2 | 11.8 ± 0.2 |
| 3 | MAK-UNK-c749d764-6 |
|
CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −15.4 ± 0.2 | 11.2 ± 0.1 |
| 4 | DAR-DIA-9e4459de-11 |
|
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 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC | −14.2 ± 0.2 | 10.3 ± 0.2 |
| 6 | ALP-POS-347519b5-1 |
|
CS(=O)(=O)N1CC2C3CCC(C3)C2C(C1)C(=O)Nc4cncc5c4cccc5 | −14.1 ± 0.2 | 10.3 ± 0.1 |
| 7 | EDJ-MED-611d11e7-1 |
|
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 |
|
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 |
|
CNCCCc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl | −13.6 ± 0.2 | 9.9 ± 0.1 |
| 10 | DAR-DIA-ecdbc7dd-14 |
|
c1ccc2c(c1)cncc2NC(=O)C3(CCNc4c3cc(cc4)Cl)CN5CC5 | −13.2 ± 0.3 | 9.6 ± 0.2 |
| 11 | ALF-EVA-b701bd13-3 |
|
c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(c(n4)Cl)Cl | −13.2 ± 0.1 | 9.6 ± 0.1 |
| 12 | LON-WEI-5e7d1b3e-44 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccco3 | −13.0 ± 0.2 | 9.5 ± 0.2 |
| 13 | MIC-UNK-cdc2493e-4 |
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CC5CCCC5C4 | −12.9 ± 0.3 | 9.4 ± 0.2 |
| 14 | ALF-EVA-b701bd13-1 |
|
CC(=O)Nc1ccc2cncc(c2c1)NC(=O)C3CCNc4c3cc(c(c4)Cl)Cl | −12.8 ± 0.1 | 9.3 ± 0.1 |
| 15 | ALF-EVA-0b412456-6 |
|
CNc1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 | −12.6 ± 0.2 | 9.2 ± 0.2 |
| 16 | MAK-UNK-6ca90168-25 |
|
c1ccc2c(c1)cncc2C(=O)C(=O)Nc3cccc(c3)C#N | −12.5 ± 0.2 | 9.1 ± 0.1 |
| 17 | VLA-UCB-1dbca3b4-10 |
|
c1ccc2c(c1)cncc2N3C(=O)CCC(C3=O)c4cccc(c4)Cl | −12.4 ± 0.2 | 9.0 ± 0.1 |
| 18 | DAR-DIA-0d514e7d-6 |
|
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 |
|
CCCCN(CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 | −12.3 ± 0.2 | 9.0 ± 0.1 |
| 20 | VLA-UCB-1dbca3b4-12 |
|
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 |
|
c1cc2cncc(c2cc1C3CNC3)NC(=O)Cc4cc(cc(c4)Cl)OC5CC(=O)N5 | −12.1 ± 0.2 | 8.8 ± 0.1 |
| 22 | ALP-POS-3b848b35-1 |
|
COc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 | −12.1 ± 0.3 | 8.8 ± 0.2 |
| 23 | JAN-GHE-f375bf5b-1 |
|
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 |
|
c1ccc2c(c1)cncc2N3C(=O)C(NC3=O)c4cccc(c4)Cl | −11.7 ± 0.4 | 8.5 ± 0.3 |
| 25 | ALF-EVA-ced740bd-2 |
|
COc1cc2cncc(c2c(c1)Cl)NC(=O)C3CCOc4c3cc(cc4)Cl | −11.7 ± 0.2 | 8.5 ± 0.2 |
| 26 | LON-WEI-4d77710c-55 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 | −11.6 ± 0.2 | 8.4 ± 0.2 |
| 27 | VLA-UCB-05e51b3f-5 |
|
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 |
|
c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)Oc4cccnc4 | −11.4 ± 0.2 | 8.3 ± 0.2 |
| 29 | LON-WEI-4d77710c-23 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F | −11.3 ± 0.2 | 8.2 ± 0.2 |
| 30 | RAL-THA-4aa06b95-4 |
|
CN(C)C(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −11.2 ± 0.1 | 8.19 ± 0.08 |
| 31 | DAR-DIA-076fb6ea-15 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S | −11.2 ± 0.3 | 8.2 ± 0.2 |
| 32 | VLA-UCB-05e51b3f-7 |
|
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 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)CC4CCCO4 | −11.2 ± 0.2 | 8.1 ± 0.1 |
| 34 | MAT-POS-2492181e-6 |
|
CC1CCN(CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C | −11.2 ± 0.2 | 8.1 ± 0.2 |
| 35 | DAR-DIA-5ff57136-13 |
|
C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −11.2 ± 0.2 | 8.1 ± 0.1 |
| 36 | BEN-DND-a7517465-5 |
|
c1cc2cncc(c2c(c1)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −11.1 ± 0.3 | 8.1 ± 0.3 |
| 37 | DAR-DIA-6a508060-9 |
|
c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 | −11.0 ± 0.4 | 8.0 ± 0.3 |
| 38 | MAT-POS-4223bc15-13 |
|
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 |
|
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 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(C3)c4ccccc4 | −10.9 ± 0.3 | 7.9 ± 0.2 |
| 41 | NIR-THE-ed286faa-2 |
|
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 |
|
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 |
|
c1cc2cncc(c2cc1CN)NC(=O)Cc3cc(cc(c3)Cl)OC4CC(=O)N4 | −10.7 ± 0.2 | 7.8 ± 0.1 |
| 44 | MIC-UNK-d36ab305-4 |
|
CN(C)c1ccc(cc1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −10.7 ± 0.2 | 7.8 ± 0.1 |
| 45 | MIC-UNK-d36ab305-2 |
|
CC(=O)Nc1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −10.7 ± 0.2 | 7.8 ± 0.2 |
| 46 | EDJ-MED-28ec730d-4 |
|
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 |
|
CCCN(CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C | −10.6 ± 0.2 | 7.7 ± 0.1 |
| 48 | MAT-POS-b5746674-98 |
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCc4ccccc4C3 | −10.6 ± 0.2 | 7.7 ± 0.2 |
| 49 | DAR-DIA-0d514e7d-10 |
|
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 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3=NN(CC3)c4ccccc4 | −10.6 ± 0.2 | 7.7 ± 0.2 |
| 51 | DAR-DIA-23e5a6a0-3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5CC6(N5)COC6)Cl | −10.6 ± 0.2 | 7.7 ± 0.2 |
| 52 | DAR-DIA-0f2f46c9-3 |
|
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 |
|
CCCCN(CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 | −10.5 ± 0.2 | 7.6 ± 0.2 |
| 54 | ALP-UNI-76695c4f-2 |
|
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 |
|
CC1CCCCN1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C | −10.4 ± 0.2 | 7.6 ± 0.1 |
| 56 | JOH-UNI-f51e3bbc-2 |
|
COc1c2ccccc2c(cn1)NC(=O)C3CCOc4c3cc(cc4)Cl | −10.4 ± 0.3 | 7.6 ± 0.2 |
| 57 | MIC-UNK-0a05c952-1 |
|
c1ccc2c(c1)cncc2N3C(CC(C3=O)c4cccc(c4)Cl)C5CO5 | −10.4 ± 0.2 | 7.6 ± 0.1 |
| 58 | LON-WEI-4d77710c-33 |
|
CC1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC | −10.4 ± 0.3 | 7.6 ± 0.2 |
| 59 | ALP-UNI-dbbfd3db-18 |
|
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 |
|
CC(=O)N1CCN(CC1)C(=O)COc2cc(cc3c2OCCC3C(=O)Nc4cncc5c4cccc5)Cl | −10.3 ± 0.2 | 7.5 ± 0.1 |
| 61 | RAL-THA-1d44ff04-7 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4[nH]ccn4 | −10.2 ± 0.4 | 7.5 ± 0.3 |
| 62 | LON-WEI-4d77710c-53 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCCN(C3)Cc4ccccc4F | −10.2 ± 0.2 | 7.4 ± 0.2 |
| 63 | VLA-UCB-50c39ae8-9 |
|
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 |
|
c1cc2cncc(c2cc1CC(=O)O)NC(=O)C3CCOc4c3cc(cc4)Cl | −10.1 ± 0.4 | 7.4 ± 0.3 |
| 65 | EDJ-MED-e4b030d8-10 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)Cl | −10.1 ± 0.4 | 7.3 ± 0.3 |
| 66 | DAR-DIA-0cde14eb-49 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)I | −10.0 ± 0.2 | 7.3 ± 0.1 |
| 67 | DAR-DIA-5ff57136-14 |
|
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 |
|
Cc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 | −10.0 ± 0.4 | 7.3 ± 0.3 |
| 69 | MAK-UNK-ffc90da7-5 |
|
CC(CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC4CC4 | −10.0 ± 0.2 | 7.3 ± 0.1 |
| 70 | MIC-UNK-bcd487e9-10 |
|
Cn1cnc(n1)CN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −10.0 ± 0.3 | 7.3 ± 0.2 |
| 71 | MIC-UNK-d36ab305-6 |
|
CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 | −10.0 ± 0.2 | 7.3 ± 0.1 |
| 72 | VLA-UCB-50c39ae8-3 |
|
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 |
|
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 |
|
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 |
|
C=C(c1cncc2c1cccc2)C(=O)N3CCOc4c3cc(cc4)Cl | −9.9 ± 0.3 | 7.2 ± 0.3 |
| 76 | LAU-MED-88a3970a-10 |
|
CS(=O)(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl | −9.9 ± 0.2 | 7.2 ± 0.2 |
| 77 | LON-WEI-4d77710c-56 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccsc3C(=O)OC | −9.9 ± 0.2 | 7.2 ± 0.1 |
| 78 | EDG-MED-90036822-77 |
|
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 |
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(CC4)N5CCCCC5 | −9.9 ± 0.2 | 7.2 ± 0.2 |
| 80 | EDG-MED-ba1ac7b9-31 |
|
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 |
|
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 |
|
c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl | −9.9 ± 0.3 | 7.2 ± 0.2 |
| 83 | DAR-DIA-ecdbc7dd-2 |
|
CN1CCN(CC1)CC2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 | −9.9 ± 0.2 | 7.2 ± 0.2 |
| 84 | LON-WEI-4d77710c-28 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC | −9.9 ± 0.3 | 7.2 ± 0.2 |
| 85 | MAK-UNK-919546f0-5 |
|
CN(CC(=O)Nc1cncc2c1cccc2)C=O | −9.9 ± 0.2 | 7.2 ± 0.2 |
| 86 | MAT-POS-b5746674-105 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCN(CC3)Cc4ccccc4 | −9.8 ± 0.2 | 7.2 ± 0.1 |
| 87 | ALP-POS-2da19ca7-1 |
|
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 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl | −9.82 ± 0.09 | 7.16 ± 0.07 |
| 89 | MAT-POS-4223bc15-12 |
|
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 |
|
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 |
|
COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl | −9.8 ± 0.5 | 7.1 ± 0.3 |
| 92 | LON-WEI-4d77710c-54 |
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 | −9.8 ± 0.2 | 7.1 ± 0.2 |
| 93 | FRA-DIA-0fa076fe-2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4Cl)O | −9.8 ± 0.3 | 7.1 ± 0.2 |
| 94 | VLA-UCB-34f3ed0c-19 |
|
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 |
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl | −9.8 ± 0.3 | 7.1 ± 0.2 |
| 96 | EDJ-MED-28ec730d-2 |
|
COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 | −9.8 ± 0.2 | 7.1 ± 0.2 |
| 97 | ED_-GRI-5b13fbe2-63 |
|
Cc1c(nnn1CCCCO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CN | −9.7 ± 0.2 | 7.1 ± 0.1 |
| 98 | MIC-UNK-d36ab305-5 |
|
CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −9.7 ± 0.2 | 7.1 ± 0.1 |
| 99 | EDG-MED-4c68219f-1 |
|
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 |
|
c1ccc2c(c1)c(c(nc2F)F)NC(=O)C3CCOc4c3cc(cc4)Cl | −9.7 ± 0.2 | 7.1 ± 0.1 |