Compound Detail
CHEMBL162028
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C=CC[C@@H](C=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL162028 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BBDPSWRVFZTKBL-WCNGYWJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
891.0
MW (Da)
1.70
ALogP
10
HBA
9
HBD
303.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 7.0 | nM | 8.15 | Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease | 11844705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844705 | 10.1016/s0960-894x(01)00842-3 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine