Compound Detail
CHEMBL53613
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COc1ccc(-c2nc(SCCCCCSc3nc4ccccc4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL53613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXGSJCDBRAOSIS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
7.69
ALogP
6
HBA
2
HBD
75.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL4464 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 630.0 | nM | 6.2 | In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepati... | - |
| Sterol O-acyltransferase 1 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00003-C | Sterol O-acyltransferase 1 | 2 |
Data from ChEMBL 36 via Core Engine