Compound Detail
CHEMBL4744416
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O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4744416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVWHEEXMQMNFIC-MPKXVKKWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.2
MW (Da)
1.69
ALogP
7
HBA
3
HBD
113.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.59 | 7.59 | 25.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 25.5 | nM | 7.59 | 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 | Unchecked | 7 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | Hepatitis C virus | 5 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | Huh-7 | 2 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | ADMET | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | HepG2 | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | HEK293 | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | MCF7 | 1 |
| 33454548 | 10.1016/j.ejmech.2020.113135 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine