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Compound Detail

CHEMBL347052

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1C(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347052
Phase Preclinical
Structure Type MOL
InChI Key JMDSAENGCRNKCV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.02
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O6
MW 394.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 7.41 7.25 39.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 39.0 nM 7.41 Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assa... 8978844
Phospholipase A2, membrane associated IC50 = 81.0 nM 7.09 Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic... 8978844

Literature References

PubMed DOI Target Context # Activities
8978844 10.1021/jm960487f Phospholipase A2, membrane associated 2
8978844 10.1021/jm960487f Unchecked 2
8978844 10.1021/jm960487f Cavia porcellus 1

Data from ChEMBL 36 via Core Engine