Compound Detail
CHEMBL267258
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CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL267258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTNUCDHEVGOKQK-FKIBAZGLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
821.0
MW (Da)
8.62
ALogP
7
HBA
2
HBD
115.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay) | 10737736 |
| THP-1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of arachidonic acid production from THP-1 cells stimulated with A-231... | 10737736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737736 | 10.1021/jm9905155 | Cytosolic phospholipase A2 | 1 |
| 10737736 | 10.1021/jm9905155 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine