Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL514705

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514705
Phase Preclinical
Structure Type MOL
InChI Key DKAWHIIOBKBSBI-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.17
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O5
MW 458.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.33

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 8.0 8.0 10.0 1
Group IID secretory phospholipase A2
CHEMBL4281
 IC50 7.1 7.1 80.0 1
Group IIF secretory phospholipase A2
CHEMBL4278
 IC50 7.05 7.05 90.0 1
Group IIF secretory phospholipase A2
CHEMBL5361
 IC50 6.89 6.89 130.0 1
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 6.58 6.58 260.0 1
Phospholipase A2
CHEMBL4378
 IC50 6.54 6.54 290.0 1
Group IID secretory phospholipase A2
CHEMBL5537
 IC50 6.19 6.19 640.0 1
Phospholipase A2
CHEMBL4426
 IC50 5.85 5.85 1400.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group 10 secretory phospholipase A2 IC50 = 10.0 nM 8.0 Inhibition of human group2X 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 IIF secretory phospholipase A2 IC50 = 90.0 nM 7.05 Inhibition of human group2F phospholipase A2 fluorimetric assay 18605714
Group IIF secretory phospholipase A2 IC50 = 130.0 nM 6.89 Inhibition of mouse group2F phospholipase A2 fluorimetric assay 18605714
Group IIE secretory phospholipase A2 IC50 = 260.0 nM 6.58 Inhibition of human group2E phospholipase A2 fluorimetric assay 18605714
Phospholipase A2 IC50 = 290.0 nM 6.54 Inhibition of mouse group1B phospholipase A2 fluorimetric assay 18605714
Group IID secretory phospholipase A2 IC50 = 640.0 nM 6.19 Inhibition of mouse group2D phospholipase A2 fluorimetric assay 18605714
Phospholipase A2 IC50 = 1400.0 nM 5.85 Inhibition of human group1B phospholipase A2 fluorimetric assay 18605714
Group IIE secretory phospholipase A2 IC50 = 1500.0 nM 5.82 Inhibition of mouse group2E 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
18605714 10.1021/jm800422v Group 3 secretory phospholipase A2 1
18605714 10.1021/jm800422v Group XIIA secretory phospholipase A2 1

Data from ChEMBL 36 via Core Engine