Compound Detail
CHEMBL2371721
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CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2371721 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UINXWQSPCZCPNY-OUCUUVGGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
863.0
MW (Da)
0.60
ALogP
11
HBA
9
HBD
286.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | IC50 | = | 33.0 | nM | 7.48 | Inhibitory concentration against hepatitis C virus NS3 protease | 15633995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15633995 | 10.1021/jm0400101 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine