Compound Detail
CHEMBL431940
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CN(C)c1ccc(-c2nc(SCCCCCN(CCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(N(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL431940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYEXVGIUIJUQKT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
899.2
MW (Da)
12.97
ALogP
7
HBA
3
HBD
96.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL4464 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat... | - |
| Sterol O-acyltransferase 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macroph... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00002-B | Sterol O-acyltransferase 1 | 2 |
Data from ChEMBL 36 via Core Engine