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Compound Detail

CHEMBL517821

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CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517821
Phase Preclinical
Structure Type MOL
InChI Key SDDRDZUPYOUOOW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.40
ALogP
5
HBA
1
HBD
90.9
PSA (Ų)
0.30
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 C28H26N2O4
MW 454.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 7.52 7.52 30.0 1
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 7.05 7.05 90.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 6.39 6.39 410.0 1
Phospholipase A2
CHEMBL4378
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 30.0 nM 7.52 Inhibition of human group2A phospholipase A2 fluorimetric assay 18605714
Group IIE secretory phospholipase A2 IC50 = 90.0 nM 7.05 Inhibition of human group2E phospholipase A2 fluorimetric assay 18605714
Group IIE secretory phospholipase A2 IC50 = 410.0 nM 6.39 Inhibition of mouse group2E phospholipase A2 fluorimetric assay 18605714
Phospholipase A2 IC50 = 1200.0 nM 5.92 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
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