Compound Detail
CHEMBL539597
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CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl
Basic Information
| ChEMBL ID | CHEMBL539597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAFVVBJEQCPDIA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL573970 |
| Active Moiety | CHEMBL573970 |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
7.10
ALogP
7
HBA
4
HBD
131.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 39.8 | ng.hr.mL-1 | Oryctolagus cuniculus |
| Cmax | 36363.64 | nM | Mus musculus |
| Cmax | 27.32 | nM | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 21.0 | nM | 7.68 | 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 | Oryctolagus cuniculus | 3 |
| 16242323 | 10.1016/j.bmcl.2005.09.056 | Sterol O-acyltransferase 1 | 1 |
| 16242323 | 10.1016/j.bmcl.2005.09.056 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine