| Rank |
Compound |
SMILES |
ΔG / kcal M-1 |
pIC50 |
| 2601 |
NAU-LAT-30527ac5-4
|
|
CC(=O)NCCc1c[nH]c2c1cc(cc2CC(=O)Nc3cncc4c3cccc4)Cl |
−1.9
± 0.2
|
1.4
± 0.1
|
| 2602 |
PET-UNK-1320d94d-26
|
|
CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
−1.9
± 0.5
|
1.4
± 0.3
|
| 2603 |
JIN-POS-6dc588a4-18
|
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−1.8
± 0.2
|
1.3
± 0.1
|
| 2604 |
MAT-POS-cc05818f-1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N |
−1.8
± 0.5
|
1.3
± 0.3
|
| 2605 |
PET-UNK-8c422e11-4
|
|
CC(Oc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)(F)F |
−1.7
± 0.2
|
1.3
± 0.1
|
| 2606 |
DAR-DIA-0587064e-4
|
|
COCCOc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−1.7
± 0.2
|
1.2
± 0.1
|
| 2607 |
PET-UNK-b566c0b0-2
|
|
CO[C@]1(CS(=O)(=O)Cc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C |
−1.6
± 0.6
|
1.1
± 0.4
|
| 2608 |
VLA-UNK-56836b69-5
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CC(=O)Nc5c4cc(c(c5)Cl)Cl)NC3=O |
−1.2
± 0.4
|
0.9
± 0.3
|
| 2609 |
ED_-GRI-5b13fbe2-14
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCC(=O)O |
−1.2
± 0.1
|
0.9
± 0.1
|
| 2610 |
VLA-UNK-f702bf1c-1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6cc[nH]n6 |
−1.1
± 0.4
|
0.8
± 0.3
|
| 2611 |
ED_-GRI-5b13fbe2-33
|
|
CN(C)CCNCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−1.1
± 0.7
|
0.8
± 0.5
|
| 2612 |
RUB-POS-1325a9ea-3
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−1.1
± 0.1
|
0.8
± 0.1
|
| 2613 |
PET-UNK-1320d94d-14
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 |
−1.1
± 0.3
|
0.8
± 0.2
|
| 2614 |
DAR-DIA-0587064e-3
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCC4CC4 |
−1.0
± 0.2
|
0.7
± 0.1
|
| 2615 |
MAT-POS-d8472c4f-1
|
|
c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl)O |
−0.4
± 0.2
|
0.3
± 0.1
|
| 2616 |
PET-UNK-03fd2068-7
|
|
CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
−0.3
± 0.5
|
0.2
± 0.3
|
| 2617 |
UNK-UNK-2ede4078-90
|
|
Cc1ccc2c(c1)SCCCN2C(=O)Cc3cncc4c3cccc4 |
−0.2
± 0.5
|
0.1
± 0.4
|
| 2618 |
PET-UNK-1320d94d-10
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 |
0.2
± 0.3
|
−0.1
± 0.2
|
| 2619 |
PET-UNK-1320d94d-18
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
1.3
± 0.3
|
−0.9
± 0.2
|
| 2620 |
PET-UNK-1320d94d-6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
1.7
± 0.6
|
−1.2
± 0.5
|
| 2621 |
NAU-LAT-2fed8305-8
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3ccc(s3)Cl |
2.7
± 0.2
|
−2.0
± 0.1
|