Compound Detail
CHEMBL416705
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COc1ccc(-c2nc(SCCCOCCN(CCOCCO)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL416705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBGAKXALIFHFDJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
4.69
ALogP
8
HBA
3
HBD
118.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL285 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 480.0 | nM | 6.32 | Concentration required to inhibit 50% activity of Acyl coenzyme A:cholesterol ac... | 7707310 |
| Unchecked | IC50 | = | 2420.0 | nM | 5.62 | Acyl coenzyme A:cholesterol acyltransferase inhibition in cell culture measured ... | 7707310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7707310 | 10.1021/jm00007a004 | Sterol O-acyltransferase 1 | 1 |
| 7707310 | 10.1021/jm00007a004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine