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Compound Detail

CHEMBL416760

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COc1ccc(COc2ccc(OCC(=O)COc3ccc(C(=O)O)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416760
Phase Preclinical
Structure Type MOL
InChI Key SVVRPEKROGKSSZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
4.00
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22O7
MW 422.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 beta
CHEMBL4136
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 beta IC50 = 20000.0 nM 4.7 Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay 11882004

Literature References

PubMed DOI Target Context # Activities
11882004 10.1021/jm011050x Cytosolic phospholipase A2 beta 2
11882004 10.1021/jm011050x No relevant target 1

Data from ChEMBL 36 via Core Engine