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Compound Detail

CHEMBL381114

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Cc1c(CCOc2cc(C(=O)O)on2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381114
Phase Preclinical
Structure Type MOL
InChI Key RHQROKKYSBRSGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.0
MW (Da)
6.55
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23ClN2O4
MW 486.96
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic phospholipase A2
CHEMBL3816
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic phospholipase A2 IC50 = 40000.0 nM 4.4 Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay 16392799

Literature References

PubMed DOI Target Context # Activities
16392799 10.1021/jm0507882 Cytosolic phospholipase A2 1
16392799 10.1021/jm0507882 Unchecked 1

Data from ChEMBL 36 via Core Engine