Compound Detail
CHEMBL341277
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL341277 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JXDNUMOTWHZSCB-ZWYWZRMZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
-1.91
ALogP
10
HBA
9
HBD
277.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | IC50 | = | 43000.0 | nM | 4.37 | Inhibitory concentration against Hepatitis C virus NS3 serine protease | 15239657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15239657 | 10.1021/jm049864b | NS3 | 1 |
| 9873421 | 10.1016/s0960-894x(98)00299-6 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine