Compound Detail
CHEMBL116690
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CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL116690 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VNHWCJGVVCSWFF-UMVBOHGHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.86
ALogP
6
HBA
4
HBD
150.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 460.0 | nM | 6.34 | Inhibitory activity against Hepatitis C NS3/NS4A protease | 12540231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12540231 | 10.1021/jm025594q | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine