Compound Detail
CHEMBL90228
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CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(=O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL90228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNVGPYKVIULWLB-OOFBYVHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
3.90
ALogP
11
HBA
0
HBD
148.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00451-X | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine