Compound Detail
CHEMBL449899
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CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL449899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQVLECMLFYHZDZ-DFIXXEOTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.8
MW (Da)
4.68
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 80.0 | nM | 7.1 | Inhibition of cholesterol ester synthesis in mouse macrophages assessed as lipid... | 18620856 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18620856 | 10.1016/j.bmcl.2008.06.054 | Macrophage | 1 |
| 18620856 | 10.1016/j.bmcl.2008.06.054 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine