Compound Detail
CHEMBL3326953
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COc1cccc(CCc2cn(-c3ccccc3)c3ccc(CCC(=O)O)cc23)c1.NC(CO)(CO)CO
Basic Information
| ChEMBL ID | CHEMBL3326953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODTOCRYJRAWNBP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545644 |
| Active Moiety | CHEMBL3545644 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
5.44
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of cPLA2alpha isolated from human U937 cell cytoplasm assessed as sup... | 25102418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25102418 | 10.1021/jm500494y | Cytosolic phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine