Compound Detail
CHEMBL306027
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CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL306027 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NELACTXYCHECFZ-VJDGMENDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
-1.04
ALogP
9
HBA
8
HBD
277.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 4.77 | 4.77 | 17000.0 | 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 | = | 17000.0 | nM | 4.77 | Inhibition of hepatitis C virus (HCV) NS3 protease. | 9873610 |
| NS3 | IC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (N... | 11055335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Neutrophil elastase | 1 |
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Pancreatic elastase | 1 |
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Unchecked | 1 |
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Cathepsin B | 1 |
| 11055335 | 10.1016/s0960-894x(00)00465-0 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine