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Compound Detail

CHEMBL355944

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Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355944
Phase Preclinical
Structure Type MOL
InChI Key CXAFWBHDYGONMZ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.80
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O5
MW 442.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, major isoenzyme
CHEMBL4715
 IC50 8.15 8.15 7.0 2
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 8.1 8.0667 8.0 3
Phospholipase A2
CHEMBL4426
 IC50 6.24 6.24 570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, major isoenzyme IC50 = 7.0 nM 8.15 Compound was tested for inhibition of porcine secretory pancreatic Phospholipase... 8978844
Phospholipase A2, major isoenzyme IC50 = 7.0 nM 8.15 Inhibition of pig group IB phospholipase A2 incubated for 1 hrs by scintillation... 33764065
Phospholipase A2, membrane associated IC50 = 8.0 nM 8.1 Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assa... 8978844
Phospholipase A2, membrane associated IC50 = 9.0 nM 8.05 Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic... 8978844
Phospholipase A2, membrane associated IC50 = 9.0 nM 8.05 Inhibition of human group IIA phospholipase A2 incubated for 1 hrs by scintillat... 33764065
Phospholipase A2 IC50 = 570.0 nM 6.24 Compound was tested for inhibition of human secretory pancreatic Phospholipase A... 8978844
Phospholipase A2 IC50 = 570.0 nM 6.24 Inhibition of human group IB phospholipase A2 incubated for 1 hrs by scintillati... 33764065

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 Phospholipase A2 1
8978844 10.1021/jm960487f Phospholipase A2, major isoenzyme 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2, membrane associated 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2 1
33764065 10.1021/acs.jmedchem.0c01808 Phospholipase A2, major isoenzyme 1

Data from ChEMBL 36 via Core Engine