| Rank |
Compound |
SMILES |
ΔG / kcal M-1 |
pIC50 |
| 1 |
DAR-DIA-0f7b7cd9-9
|
|
c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CCOc5c4cc(cc5)Cl |
−11.4
± 0.1
|
8.28
± 0.09
|
| 2 |
ALP-POS-477dc5b7-4
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl |
−10.95
± 0.10
|
7.97
± 0.07
|
| 3 |
EDJ-MED-159244ea-1
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CCOc5c4cc(cc5)Cl |
−10.82
± 0.09
|
7.88
± 0.06
|
| 4 |
VLA-UNK-cf7facf1-1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−10.65
± 0.09
|
7.76
± 0.06
|
| 5 |
VLA-UCB-34f3ed0c-11
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−10.56
± 0.09
|
7.70
± 0.07
|
| 6 |
MAT-POS-983b399a-1
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl |
−10.5
± 0.1
|
7.63
± 0.08
|
| 7 |
VLA-UCB-29506327-1
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O |
−10.45
± 0.10
|
7.61
± 0.07
|
| 8 |
DAR-DIA-6be260fc-5
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCNc5c4cc(cc5)Cl |
−10.4
± 0.2
|
7.6
± 0.1
|
| 9 |
PET-UNK-aa57768f-9
|
|
C#CCN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.3
± 0.2
|
7.5
± 0.1
|
| 10 |
BEN-BAS-c2bc0d80-3
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)CN3 |
−10.05
± 0.10
|
7.32
± 0.07
|
| 11 |
MAT-POS-90505e2b-1
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)OC3=O |
−9.65
± 0.07
|
7.03
± 0.05
|
| 12 |
BEN-BAS-c2bc0d80-7
|
|
CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 |
−9.6
± 0.1
|
7.02
± 0.08
|
| 13 |
MAT-POS-ec6d90b7-2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)OC3=O |
−9.56
± 0.09
|
6.97
± 0.06
|
| 14 |
VLA-UNK-3a43cd95-1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)F)Cl)NC3=O |
−9.40
± 0.09
|
6.85
± 0.07
|
| 15 |
VLA-UCB-05e51b3f-5
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CCOc5c4cc(cc5)Cl |
−9.07
± 0.04
|
6.61
± 0.03
|
| 16 |
VLA-UCB-50c39ae8-2
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−9.07
± 0.04
|
6.61
± 0.03
|
| 17 |
BEN-BAS-c2bc0d80-6
|
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl |
−9.07
± 0.04
|
6.61
± 0.03
|
| 18 |
MAT-POS-ec6d90b7-1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)OC3=O |
−9.05
± 0.07
|
6.60
± 0.05
|
| 19 |
MAT-POS-94643566-1
|
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl |
−9.05
± 0.05
|
6.59
± 0.04
|
| 20 |
BRU-THA-73c97d88-1
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)C=N3 |
−8.68
± 0.08
|
6.32
± 0.06
|
| 21 |
VLA-UNK-56836b69-2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)NC3=O |
−8.4
± 0.1
|
6.10
± 0.09
|
| 22 |
VLA-UNK-3a43cd95-3
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl |
−8.4
± 0.2
|
6.1
± 0.1
|
| 23 |
EDJ-MED-a6bab6fb-1
|
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl |
−8.1
± 0.1
|
5.92
± 0.10
|
| 24 |
ALP-POS-4483ae88-1
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl |
−8.1
± 0.2
|
5.9
± 0.1
|
| 25 |
VLA-UNK-56836b69-3
|
|
CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(c(c3)Cl)Cl)c4cncc5c4cccc5 |
−8.0
± 0.2
|
5.9
± 0.1
|
| 26 |
EDJ-MED-e78d5f1a-1
|
|
c1cc2cncc(c2c(c1)Cl)N3CCC4(C3)CCOc5c4cc(cc5)Cl |
−7.9
± 0.1
|
5.77
± 0.09
|
| 27 |
EDJ-MED-159244ea-2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−7.6
± 0.1
|
5.57
± 0.09
|
| 28 |
ALP-POS-41e2080f-1
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−7.6
± 0.2
|
5.5
± 0.1
|
| 29 |
EDJ-MED-d4864bdc-3
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−7.4
± 0.2
|
5.4
± 0.2
|
| 30 |
MAT-POS-983b399a-2
|
|
c1ccc2c(c1)cncc2N3CCC4(C3)CCOc5c4cc(cc5)Cl |
−7.0
± 0.2
|
5.1
± 0.1
|
| 31 |
BRU-THA-55eab31a-1
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCNc5c4cc(cc5)Cl)C=N3 |
−6.3
± 0.2
|
4.6
± 0.1
|
| 32 |
EDJ-MED-159244ea-3
|
|
c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O |
−6.1
± 0.1
|
4.46
± 0.08
|
| 33 |
MAT-POS-983b399a-3
|
|
c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O |
−5.5
± 0.1
|
4.03
± 0.09
|
| 34 |
EDJ-MED-f3cfbbb5-1
|
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)COCc5c4cc(cc5)Cl |
−5.1
± 0.2
|
3.7
± 0.1
|