Compound Detail
CHEMBL91931
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CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL91931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHVXDGRNDIMQZ-OCQWCAOJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
3.86
ALogP
12
HBA
2
HBD
177.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 13.0 | nM | 7.89 | 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