Compound Detail
CHEMBL5593902
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CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5593902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFJLKVVILNUSO-DXFRBTPISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
881.0
MW (Da)
1.84
ALogP
10
HBA
8
HBD
286.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Hepatitis C virus NS3 protease | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine