| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 1 | DAR-DIA-076fb6ea-6 |
|
Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl | −11.10 ± 0.09 | 8.08 ± 0.07 |
| 2 | DAR-DIA-076fb6ea-10 |
|
Cc1ccncc1N(C#CC2CCCN2)C(=O)Cc3cccc(c3)Cl | −11.0 ± 0.1 | 8.0 ± 0.1 |
| 3 | JAN-GHE-5a013bed-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 | −10.8 ± 0.1 | 7.87 ± 0.08 |
| 4 | EDJ-MED-97c1bf5c-2 |
|
COc1c(c2nnnn2cn1)NC(=O)Cc3cccc(c3)Cl | −10.7 ± 0.1 | 7.78 ± 0.07 |
| 5 | EDJ-MED-076d6e64-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2nnc3 | −10.59 ± 0.08 | 7.72 ± 0.06 |
| 6 | JAN-GHE-f4ca5a00-18 |
|
CCCCC(c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 | −10.5 ± 0.1 | 7.6 ± 0.1 |
| 7 | JAN-GHE-f4ca5a00-20 |
|
CCCCC(c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 | −10.3 ± 0.1 | 7.52 ± 0.07 |
| 8 | JOH-UNI-3fc3434e-7 |
|
CN(c1cncc2c1cccc2)C(=O)C(CC#N)c3cccc(c3)Cl | −10.3 ± 0.2 | 7.5 ± 0.1 |
| 9 | JAN-GHE-f4ca5a00-17 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2c(cnn2)C3CC3 | −10.04 ± 0.08 | 7.32 ± 0.06 |
| 10 | ALP-POS-3b848b35-4 |
|
c1ccc2c(c1)cncc2NC(=O)C(CCC3CCCCC3)c4cccc(c4)Cl | −10.0 ± 0.2 | 7.3 ± 0.1 |
| 11 | JAN-GHE-5a013bed-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cn[nH]c2=O | −10.0 ± 0.1 | 7.27 ± 0.08 |
| 12 | MAK-UNK-ffc90da7-3 |
|
CC(C)OCC(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)NC | −9.94 ± 0.09 | 7.24 ± 0.06 |
| 13 | BAR-COM-0f94fc3d-24 |
|
c1ccc2c(c1)ncn2NC(=O)C(c3cccc(c3)Cl)(F)F | −9.73 ± 0.10 | 7.09 ± 0.07 |
| 14 | SAM-UNK-2684b532-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)c3nnc(s3)C | −9.72 ± 0.09 | 7.08 ± 0.06 |
| 15 | JAN-GHE-83b26c96-15 |
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl | −9.71 ± 0.10 | 7.07 ± 0.07 |
| 16 | JOH-UNI-ee5ed7c8-7 |
|
CN(c1cncc2c1cccc2)C(=O)C(CC#N)c3cccc(c3)Cl | −9.7 ± 0.1 | 7.03 ± 0.10 |
| 17 | MIC-UNK-c66144cb-3 |
|
c1ccc2c(c1)cncc2NC(=O)C(CCC3CCCCC3)c4cccc(c4)Cl | −9.6 ± 0.2 | 7.0 ± 0.1 |
| 18 | EDG-MED-0da5ad92-1 |
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl | −9.58 ± 0.09 | 6.98 ± 0.07 |
| 19 | MIC-UNK-67d4a29a-4 |
|
CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl | −9.4 ± 0.1 | 6.8 ± 0.1 |
| 20 | TRY-UNI-9f475305-3 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)c3nnc(s3)C | −9.32 ± 0.09 | 6.79 ± 0.06 |
| 21 | JIN-POS-6dc588a4-16 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccncc3on2 | −9.32 ± 0.08 | 6.79 ± 0.06 |
| 22 | MAT-POS-f7918075-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 | −9.29 ± 0.09 | 6.77 ± 0.06 |
| 23 | EDJ-MED-c8e7a002-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nncn3cnc2Cl | −9.19 ± 0.10 | 6.70 ± 0.07 |
| 24 | MAT-POS-bfb445d4-2 |
|
c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl | −9.15 ± 0.06 | 6.67 ± 0.05 |
| 25 | JAN-GHE-5a013bed-7 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 | −9.14 ± 0.09 | 6.66 ± 0.07 |
| 26 | PET-UNK-1320d94d-6 |
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 | −9.1 ± 0.2 | 6.7 ± 0.1 |
| 27 | VLA-UNK-dc1d9354-1 |
|
c1ccc2c(c1)[nH]c(=O)n2NC(=O)Cc3cccc(c3)Cl | −9.1 ± 0.1 | 6.65 ± 0.09 |
| 28 | DAR-DIA-076fb6ea-5 |
|
c1ccc2c(c1)cncc2N(C#CC#N)C(=O)Cc3cccc(c3)Cl | −9.1 ± 0.1 | 6.62 ± 0.10 |
| 29 | PET-UNK-b38839dc-2 |
|
COc1cc2c(cc1Cl)cncc2NC(=O)Cc3cccc(c3)Cl | −9.0 ± 0.1 | 6.58 ± 0.08 |
| 30 | JAN-GHE-f4ca5a00-14 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 | −9.0 ± 0.1 | 6.54 ± 0.08 |
| 31 | MAT-POS-199e2e7c-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 | −8.94 ± 0.10 | 6.51 ± 0.07 |
| 32 | EDJ-MED-c8e7a002-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nnnn3cnc2Cl | −8.90 ± 0.10 | 6.48 ± 0.07 |
| 33 | RUB-POS-1325a9ea-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 | −8.89 ± 0.09 | 6.48 ± 0.07 |
| 34 | VLA-UNK-411a133b-1 |
|
Cn1nc(nn1)NC(=O)Cc2cccc(c2)Cl | −8.87 ± 0.09 | 6.46 ± 0.07 |
| 35 | MIC-UNK-d935700b-1 |
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl | −8.9 ± 0.1 | 6.46 ± 0.08 |
| 36 | ADA-UCB-6c2cb422-9 |
|
Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl | −8.8 ± 0.2 | 6.4 ± 0.1 |
| 37 | JOH-UNI-3fc3434e-5 |
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −8.8 ± 0.1 | 6.4 ± 0.1 |
| 38 | JOH-UNI-50ce7ec3-5 |
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F | −8.8 ± 0.2 | 6.4 ± 0.1 |
| 39 | RUB-POS-1325a9ea-14 |
|
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 | −8.75 ± 0.07 | 6.38 ± 0.05 |
| 40 | BEN-DND-1e24cf73-2 |
|
Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl | −8.7 ± 0.1 | 6.36 ± 0.09 |
| 41 | MAT-POS-f7918075-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 | −8.69 ± 0.08 | 6.33 ± 0.06 |
| 42 | PET-UNK-e274cad4-1 |
|
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 | −8.63 ± 0.08 | 6.29 ± 0.06 |
| 43 | RIT-UNK-fa3975ff-1 |
|
COc1ccnc(c1)NC(=O)C(C#N)c2cccc(c2)Cl | −8.6 ± 0.1 | 6.28 ± 0.08 |
| 44 | MIC-UNK-50cce87d-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl | −8.61 ± 0.08 | 6.28 ± 0.06 |
| 45 | JAN-GHE-f4ca5a00-19 |
|
CCCCC(c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 | −8.6 ± 0.1 | 6.27 ± 0.09 |
| 46 | JAG-UCB-a3ef7265-10 |
|
Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl | −8.6 ± 0.1 | 6.27 ± 0.08 |
| 47 | JOH-UNI-a38a7bdd-7 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C3CC3C(F)(F)F | −8.60 ± 0.09 | 6.27 ± 0.06 |
| 48 | PET-UNK-f92d7c0c-2 |
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl | −8.5 ± 0.1 | 6.21 ± 0.07 |
| 49 | MAK-UNK-ffc90da7-4 |
|
CC(CNCC1CCCO1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −8.5 ± 0.2 | 6.2 ± 0.2 |
| 50 | JAN-GHE-5a013bed-1 |
|
Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C | −8.51 ± 0.06 | 6.20 ± 0.05 |
| 51 | MAT-POS-f7918075-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 | −8.46 ± 0.06 | 6.16 ± 0.04 |
| 52 | PET-UNK-1320d94d-2 |
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −8.4 ± 0.2 | 6.1 ± 0.1 |
| 53 | MAK-UNK-ffc90da7-6 |
|
CC(CNCCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −8.43 ± 0.10 | 6.14 ± 0.07 |
| 54 | MIC-UNK-c66144cb-2 |
|
c1ccc2c(c1)cncc2NC(=O)C(CCc3ccc(cc3)F)c4cccc(c4)Cl | −8.4 ± 0.1 | 6.13 ± 0.09 |
| 55 | MAT-POS-bb423b95-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)O | −8.41 ± 0.08 | 6.13 ± 0.06 |
| 56 | PET-UNK-6314f867-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C#N | −8.41 ± 0.10 | 6.13 ± 0.07 |
| 57 | JOH-UNI-3fc3434e-6 |
|
c1ccc2c(c1)cncc2NC(=O)C(CC#N)c3cccc(c3)Cl | −8.41 ± 0.10 | 6.12 ± 0.07 |
| 58 | PET-UNK-6314f867-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C#N | −8.40 ± 0.08 | 6.12 ± 0.06 |
| 59 | PET-UNK-1320d94d-8 |
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 | −8.4 ± 0.2 | 6.1 ± 0.1 |
| 60 | MIC-UNK-c66144cb-1 |
|
c1ccc2c(c1)cncc2NC(=O)C(CCc3cccc(c3)F)c4cccc(c4)Cl | −8.4 ± 0.1 | 6.11 ± 0.09 |
| 61 | MAK-UNK-c749d764-22 |
|
CC(CNCC1CCCO1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −8.4 ± 0.2 | 6.1 ± 0.2 |
| 62 | MIC-UNK-8971c93c-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 | −8.36 ± 0.07 | 6.09 ± 0.05 |
| 63 | PET-UNK-8df914d1-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 | −8.23 ± 0.09 | 6.00 ± 0.06 |
| 64 | PET-UNK-f92d7c0c-1 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 | −8.23 ± 0.10 | 5.99 ± 0.07 |
| 65 | PET-UNK-1320d94d-5 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 | −8.2 ± 0.2 | 6.0 ± 0.1 |
| 66 | PET-UNK-1320d94d-22 |
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −8.2 ± 0.2 | 6.0 ± 0.2 |
| 67 | JOH-UNI-ee5ed7c8-6 |
|
c1ccc2c(c1)cncc2NC(=O)C(CC#N)c3cccc(c3)Cl | −8.19 ± 0.10 | 5.97 ± 0.07 |
| 68 | BAR-COM-ebf5acce-11 |
|
Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl | −8.2 ± 0.2 | 6.0 ± 0.1 |
| 69 | JOH-UNI-50ce7ec3-1 |
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 70 | BEN-DND-1e24cf73-4 |
|
COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl | −8.1 ± 0.1 | 5.92 ± 0.09 |
| 71 | NAU-LAT-2fed8305-1 |
|
CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −8.1 ± 0.1 | 5.91 ± 0.08 |
| 72 | JAN-GHE-5a013bed-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 | −8.1 ± 0.1 | 5.90 ± 0.09 |
| 73 | PET-UNK-1320d94d-1 |
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 74 | ALP-POS-95b75b4d-6 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2O | −8.09 ± 0.10 | 5.89 ± 0.07 |
| 75 | MIC-UNK-50cce87d-3 |
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −8.09 ± 0.04 | 5.89 ± 0.03 |
| 76 | JAN-GHE-5a013bed-2 |
|
c1ccc2c(c1)ncn2NC(=O)Cc3cccc(c3)Cl | −8.07 ± 0.07 | 5.88 ± 0.05 |
| 77 | MIC-UNK-67d4a29a-1 |
|
CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 78 | JOH-UNI-3fc3434e-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F | −8.0 ± 0.1 | 5.86 ± 0.08 |
| 79 | DAR-DIA-076fb6ea-14 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN3CCCCC3 | −8.0 ± 0.2 | 5.8 ± 0.2 |
| 80 | ALP-POS-3fc1724e-8 |
|
c1ccc2c(c1)[nH]c(n2)NC(=O)C(CCC3CCCCC3)c4cccc(c4)Cl | −8.0 ± 0.1 | 5.8 ± 0.1 |
| 81 | PET-UNK-e44ffd04-1 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −8.01 ± 0.09 | 5.84 ± 0.07 |
| 82 | JOH-UNI-ee5ed7c8-12 |
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl | −7.97 ± 0.09 | 5.80 ± 0.07 |
| 83 | PET-UNK-1320d94d-7 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 | −7.9 ± 0.2 | 5.8 ± 0.1 |
| 84 | RUB-POS-1325a9ea-3 |
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −7.92 ± 0.05 | 5.77 ± 0.04 |
| 85 | EDJ-MED-c8e7a002-2 |
|
COc1ccc2c(c1)c([nH]n2)NC(=O)Cc3cccc(c3)Cl | −7.9 ± 0.1 | 5.7 ± 0.1 |
| 86 | PET-UNK-8df914d1-4 |
|
Cn1cncc1NC(=O)Cc2cccc(c2)Cl | −7.84 ± 0.07 | 5.71 ± 0.05 |
| 87 | ADA-UNI-f8e79267-7 |
|
CS(=O)(=O)NCCOC(c1cccc(c1)Cl)C(=O)Nc2cccnc2 | −7.8 ± 0.1 | 5.71 ± 0.10 |
| 88 | JIN-POS-6dc588a4-22 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 | −7.81 ± 0.05 | 5.69 ± 0.04 |
| 89 | EDG-MED-0da5ad92-18 |
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N | −7.80 ± 0.09 | 5.69 ± 0.07 |
| 90 | EDJ-MED-c8e7a002-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccc3F)n[nH]2 | −7.80 ± 0.09 | 5.68 ± 0.07 |
| 91 | PET-UNK-b38839dc-1 |
|
COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl | −7.79 ± 0.09 | 5.67 ± 0.07 |
| 92 | ADA-UCB-6c2cb422-11 |
|
COc1ccccc1CO[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 | −7.8 ± 0.2 | 5.7 ± 0.1 |
| 93 | PET-UNK-158bee2a-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 | −7.78 ± 0.09 | 5.67 ± 0.06 |
| 94 | JOH-UNI-6fede743-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F | −7.8 ± 0.1 | 5.66 ± 0.10 |
| 95 | MIC-UNK-50cce87d-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F | −7.76 ± 0.06 | 5.66 ± 0.04 |
| 96 | AGN-NEW-c7b24fe3-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N | −7.76 ± 0.09 | 5.65 ± 0.07 |
| 97 | MAK-UNK-ffc90da7-1 |
|
CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −7.8 ± 0.2 | 5.7 ± 0.2 |
| 98 | SAM-UNK-2684b532-1 |
|
Cc1ccncc1NC(=O)C(c2ccccc2)c3cccc(c3)Cl | −7.8 ± 0.1 | 5.65 ± 0.08 |
| 99 | MIC-UNK-13557a72-1 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CN3CCC2CC3 | −7.71 ± 0.09 | 5.61 ± 0.07 |
| 100 | MIC-UNK-d36ab305-1 |
|
CC(=O)Nc1ccc(cc1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −7.7 ± 0.1 | 5.60 ± 0.10 |