Compound Detail
CHEMBL539337
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CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCCO)c2)c2cccnc21.Cl
Basic Information
| ChEMBL ID | CHEMBL539337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEGDOAZTXIVMKR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189737 |
| Active Moiety | CHEMBL1189737 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
7.49
ALogP
7
HBA
4
HBD
131.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibitory activity against ACAT in rat macrophages | 16242323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16242323 | 10.1016/j.bmcl.2005.09.056 | No relevant target | 3 |
| 16242323 | 10.1016/j.bmcl.2005.09.056 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine