Compound Detail
CHEMBL1078189
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CCCCCCCC1O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
Basic Information
| ChEMBL ID | CHEMBL1078189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZUMWAWLOFIGCX-NYOKMZSHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
7.53
ALogP
6
HBA
0
HBD
71.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay | 19689106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19689106 | 10.1021/np900266m | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine