Compound Detail
CHEMBL416517
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O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](Oc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1
Basic Information
| ChEMBL ID | CHEMBL416517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTQPUJJWJXJJNN-HPUMGSKDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
725.8
MW (Da)
7.14
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosolic phospholipase A2 CHEMBL3816 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.68 | 6.595 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosolic phospholipase A2 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay) | 10737736 |
| THP-1 | IC50 | = | 210.0 | nM | 6.68 | Effect on production of eicosanoids from THP-1 cells stimulated with A-23187 usi... | 10737736 |
| THP-1 | IC50 | = | 310.0 | nM | 6.51 | 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 | THP-1 | 2 |
| 10737736 | 10.1021/jm9905155 | Cytosolic phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine