Compound Detail
CHEMBL1668112
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COc1cc([C@H]2OC[C@H]([C@@H](O)c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1668112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWQRAOGWLXTMIC-WZBLMQSHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.4
MW (Da)
2.14
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.18 | 4.18 | 66500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 66500.0 | nM | 4.18 | Inhibition of CYP3A4 after 30 mins by fluorometric assay | 21138310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21138310 | 10.1021/np100665j | Cytochrome P450 3A4 | 1 |
| 21138310 | 10.1021/np100665j | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine