Compound Detail
CHEMBL4554239
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CC(=O)OC[C@@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4554239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIGGKHQHUNJNPM-XOOMGTBGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
2.73
ALogP
11
HBA
1
HBD
151.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 CHEMBL4465 | IC50 | 6.13 | 6.105 | 743.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 2 | IC50 | = | 743.0 | nM | 6.13 | Inhibition of SOAT2 (unknown origin) | 36473091 |
| Sterol O-acyltransferase 2 | IC50 | = | 831.0 | nM | 6.08 | Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36473091 | 10.1021/acs.jmedchem.2c01265 | Sterol O-acyltransferase 2 | 1 |
Data from ChEMBL 36 via Core Engine