Compound Detail
CHEMBL482233
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COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL482233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADGULOHTKSMBCP-PXAQALGRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.82
ALogP
8
HBA
1
HBD
84.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine