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Compound Detail

CHEMBL478820

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CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478820
Phase Preclinical
Structure Type MOL
InChI Key JDORFBWZUUVHOU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.53
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O5
MW 484.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group IIF secretory phospholipase A2
CHEMBL4278
 IC50 6.01 6.01 970.0 1
Group IIF secretory phospholipase A2
CHEMBL5361
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Group IIF secretory phospholipase A2 IC50 = 970.0 nM 6.01 Inhibition of human group2F phospholipase A2 fluorimetric assay 18605714
Group IIF secretory phospholipase A2 IC50 = 1100.0 nM 5.96 Inhibition of mouse group2F 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