Compound Detail
CHEMBL303541
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CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL303541 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZFRKNLVWQDBGEY-ZKPZVSKHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
-1.03
ALogP
11
HBA
11
HBD
320.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | Ki | = | 1540.0 | nM | 5.81 | Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length) | 11206459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206459 | 10.1016/s0960-894x(00)00625-9 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine