Compound Detail
CHEMBL355661
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Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C(C)C(C)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC[C@H]3C(=O)NC(C)(C)C)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL355661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBMBLHMATUGPNA-DKGQZNMYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
1.53
ALogP
12
HBA
4
HBD
237.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-SS CHEMBL614548 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-SS | EC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against HIV-1 IIIB in CEM-SS infected cells | 10206539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206539 | 10.1016/s0960-894x(99)00089-x | CEM-SS | 2 |
| 10206539 | 10.1016/s0960-894x(99)00089-x | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine