Compound Detail
CHEMBL449977
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COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3)CC2)c1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL449977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVJBQKMUPHJRJY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL574486 |
| Active Moiety | CHEMBL574486 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
6.88
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol O-acyltransferase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of ACAT in human HepG2 cells | 19167888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19167888 | 10.1016/j.bmcl.2009.01.020 | Sterol O-acyltransferase 1 | 1 |
| 19167888 | 10.1016/j.bmcl.2009.01.020 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine