Compound Detail
CHEMBL4742837
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O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1ccc2c(c1)CCC2
Basic Information
| ChEMBL ID | CHEMBL4742837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUYKROONYFJFLI-FRFSOERESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.4
MW (Da)
0.87
ALogP
7
HBA
3
HBD
113.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.23 | 7.23 | 58.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 58.6 | nM | 7.23 | Antiviral activity against HCV infected in human Huh-7 cells assessed as reducti... | 33454548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454548 | 10.1016/j.ejmech.2020.113135 | Hepatitis C virus | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | Huh-7 | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine