Compound Detail
CHEMBL5429795
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COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(Br)cc(Cl)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5429795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRPMHDIHNJLGDG-VRFYTPIESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.8
MW (Da)
4.53
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis E virus CHEMBL5465478 | EC50 | 7.42 | 7.35 | 37.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis E virus | EC50 | = | 37.9 | nM | 7.42 | Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... | 38127656 |
| Hepatitis E virus | EC50 | = | 52.1 | nM | 7.28 | Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... | 38127656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38127656 | 10.1021/acs.jmedchem.3c01357 | Hepatitis E virus | 4 |
| 38127656 | 10.1021/acs.jmedchem.3c01357 | HepG2 | 2 |
| 38127656 | 10.1021/acs.jmedchem.3c01357 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine