Compound Detail
CHEMBL175971
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CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL175971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOILAUGNVBWUBE-MJCUULBUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
1.31
ALogP
6
HBA
6
HBD
205.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory concentration against hepatitis C virus NS3 protease | 15633995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15633995 | 10.1021/jm0400101 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine