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Compound Detail

CHEMBL29987

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O=C(COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)COc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29987
Phase Preclinical
Structure Type MOL
InChI Key AAUFAGRZNAKLLR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
3.90
ALogP
7
HBA
1
HBD
125.2
PSA (Ų)
0.35
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 C23H19NO8
MW 437.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2 beta
CHEMBL4136
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 beta IC50 = 5300.0 nM 5.28 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