Compound Detail
CHEMBL2370189
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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)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2370189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDJZZUWGQQRKKX-VOFONVMCSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
787.9
MW (Da)
0.19
ALogP
9
HBA
8
HBD
269.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 4.28 | 4.28 | 52000.0 | 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 | = | 52000.0 | nM | 4.28 | Inhibition of hepatitis C virus (HCV) NS3 protease. | 9873610 |
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 |
Data from ChEMBL 36 via Core Engine