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Compound Detail

CHEMBL514841

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CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514841
Phase Preclinical
Structure Type MOL
InChI Key WDLASCVQCDWEOI-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.08
ALogP
4
HBA
1
HBD
74.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O3
MW 386.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

IC50 8 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 7.85 7.85 14.0 1
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 7.7 7.7 20.0 1
Phospholipase A2, membrane associated
CHEMBL5761
 IC50 7.47 7.47 34.0 1
Group IID secretory phospholipase A2
CHEMBL4281
 IC50 7.1 7.1 80.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 6.82 6.82 150.0 1
Phospholipase A2
CHEMBL4426
 IC50 6.09 6.09 810.0 1
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 5.82 5.82 1500.0 1
Phospholipase A2
CHEMBL4378
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 14.0 nM 7.85 Inhibition of human group2A phospholipase A2 fluorimetric assay 18605714
Group IIE secretory phospholipase A2 IC50 = 20.0 nM 7.7 Inhibition of human group2E phospholipase A2 fluorimetric assay 18605714
Phospholipase A2, membrane associated IC50 = 34.0 nM 7.47 Inhibition of mouse group2A phospholipase A2 fluorimetric assay 18605714
Group IID secretory phospholipase A2 IC50 = 80.0 nM 7.1 Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich... 18605714
Group IIE secretory phospholipase A2 IC50 = 150.0 nM 6.82 Inhibition of mouse group2E phospholipase A2 fluorimetric assay 18605714
Phospholipase A2 IC50 = 810.0 nM 6.09 Inhibition of human group1B phospholipase A2 fluorimetric assay 18605714
Group 10 secretory phospholipase A2 IC50 = 1500.0 nM 5.82 Inhibition of human group2X phospholipase A2 fluorimetric assay 18605714
Phospholipase A2 IC50 = 1600.0 nM 5.8 Inhibition of mouse group1B phospholipase A2 fluorimetric assay 18605714

Literature References

PubMed DOI Target Context # Activities
18605714 10.1021/jm800422v Phospholipase A2 2
18605714 10.1021/jm800422v Phospholipase A2, membrane associated 2
18605714 10.1021/jm800422v Group IID secretory phospholipase A2 2
18605714 10.1021/jm800422v Group IIE secretory phospholipase A2 2
18605714 10.1021/jm800422v Group IIF secretory phospholipase A2 2
18605714 10.1021/jm800422v Phospholipase A2 group V 2
18605714 10.1021/jm800422v Group 10 secretory phospholipase A2 2

Data from ChEMBL 36 via Core Engine