Compound Detail
CHEMBL117986
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CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL117986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEVITBRWABIHBJ-GSDHBNRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
2.27
ALogP
6
HBA
6
HBD
153.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 4.4 | 4.4 | 40000.0 | 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 | = | 40000.0 | nM | 4.4 | 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