Compound Detail
CHEMBL5419469
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COCOc1cc(F)c2c(c1)O[C@@]1(c3ccc(OC)cc3)[C@H](c3ccccc3)[C@@H](C(=O)OC)[C@@H](O)[C@@]21O
Basic Information
| ChEMBL ID | CHEMBL5419469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFYHJRIYJXPHSK-GWNOIRNCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
3.24
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis E virus CHEMBL5465478 | EC50 | 6.83 | 6.76 | 146.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis E virus | EC50 | = | 146.1 | nM | 6.83 | Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... | 38127656 |
| Hepatitis E virus | EC50 | = | 202.2 | nM | 6.69 | 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