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Compound Detail

CHEMBL114709

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CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114709
Phase Preclinical
Structure Type MOL
InChI Key NXOBDTXYTSJGLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.7
MW (Da)
8.10
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H49NO3
MW 447.70
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL2304401
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 13000.0 nM 4.89 Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic aci... 9341913

Literature References

PubMed DOI Target Context # Activities
22209272 10.1016/j.ejmech.2011.12.009 Prostaglandin E synthase 2
9341913 10.1021/jm970045j Unchecked 1
9341913 10.1021/jm970045j Cytosolic phospholipase A2 1

Data from ChEMBL 36 via Core Engine