Compound Detail
CHEMBL4287268
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
Basic Information
| ChEMBL ID | CHEMBL4287268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTZZSQYMACOLNN-MEJNTUBHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
750.0
MW (Da)
5.25
ALogP
10
HBA
2
HBD
156.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.04
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.04 | 8.04 | 9.2 | 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 | = | 3.0 | nM | 8.52 | Inhibition of HCV NS3/4a protease using Ac-DE-Dap(QXL520)-EE-Abu-shi-[COO]AS-C(5... | 30639895 |
| Hepatitis C virus | EC50 | = | 9.2 | nM | 8.04 | Antiviral activity against wild type HCV by qRT-PCR analysis based by Reed-Muenc... | 32378892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29232582 | 10.1016/j.ejmech.2017.12.002 | Hepatitis C virus | 2 |
| 32378892 | 10.1021/acs.jmedchem.0c00232 | Hepatitis C virus | 2 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine