Compound Detail
CHEMBL5566838
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL5566838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAZOEZNXZFURMS-DDFMFRKTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
5.63
ALogP
8
HBA
3
HBD
156.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Hepatitis C virus NS3 protease | 38179950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38179950 | 10.1021/acs.jmedchem.3c01971 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine