Compound Detail
CHEMBL431258
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COc1ccc([C@@H]2O[C@H](c3ccc(O[C@H](C)Cc4ccc5c(c4)OCO5)cc3)[C@H](C)[C@@H]2C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL431258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXBJFRDMPXQGKK-ABSWLNNXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
6.53
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 43000.0 | nM | 4.37 | Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 1 | 15149654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149654 | 10.1016/j.bmcl.2004.04.023 | Sterol O-acyltransferase 1 | 1 |
| 15149654 | 10.1016/j.bmcl.2004.04.023 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine