Compound Detail
CHEMBL510838
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COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C(OC)C(O)C(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL510838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTUABMSWXKMPKI-JIEJDMOWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
1.85
ALogP
10
HBA
3
HBD
133.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of mouse Hepa-1c1c7 cells by MTT assay | 14510590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14510590 | 10.1021/np0302100 | Unchecked | 2 |
| 14510590 | 10.1021/np0302100 | Quinone oxidoreductase | 1 |
| 14510590 | 10.1021/np0302100 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine