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Compound Detail

CHEMBL208429

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Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208429
Phase Preclinical
Structure Type MOL
InChI Key IAUGVDTWTMEFGP-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.44
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5
MW 380.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 10 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 6.9 6.9 125.0 1
Phospholipase A2, membrane associated
CHEMBL5761
 IC50 6.9 6.9 125.0 1
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.52 6.52 300.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 6.4 6.4 400.0 1
Phospholipase A2 group V
CHEMBL4323
 IC50 6.1 6.1 800.0 1
Phospholipase A2 group V
CHEMBL4167
 IC50 6.07 6.07 850.0 1
Phospholipase A2
CHEMBL4378
 IC50 5.7 5.7 2000.0 1
Phospholipase A2
CHEMBL4426
 IC50 5.7 5.7 2000.0 1
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 5.66 5.66 2200.0 1
Group 10 secretory phospholipase A2
CHEMBL4200
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 125.0 nM 6.9 Inhibition of mouse recombinant sPLA2 G2A 16686528
Group IIE secretory phospholipase A2 IC50 = 125.0 nM 6.9 Inhibition of human recombinant sPLA2 G2E 16686528
Phospholipase A2, membrane associated IC50 = 300.0 nM 6.52 Inhibition of human recombinant sPLA2 G2A 16686528
Group IIE secretory phospholipase A2 IC50 = 400.0 nM 6.4 Inhibition of mouse recombinant sPLA2 G2E 16686528
Phospholipase A2 group V IC50 = 800.0 nM 6.1 Inhibition of human recombinant sPLA2 G5 16686528
Phospholipase A2 group V IC50 = 850.0 nM 6.07 Inhibition of mouse recombinant sPLA2 G5 16686528
Phospholipase A2 IC50 = 2000.0 nM 5.7 Inhibition of human recombinant sPLA2 G1B 16686528
Phospholipase A2 IC50 = 2000.0 nM 5.7 Inhibition of mouse recombinant sPLA2 G1B 16686528
Group 10 secretory phospholipase A2 IC50 = 2200.0 nM 5.66 Inhibition of human recombinant sPLA2 G10 16686528
Group 10 secretory phospholipase A2 IC50 = 2500.0 nM 5.6 Inhibition of mouse recombinant sPLA2 G10 16686528

Literature References

PubMed DOI Target Context # Activities
16686528 10.1021/jm060136t Phospholipase A2 2
16686528 10.1021/jm060136t Phospholipase A2, membrane associated 2
16686528 10.1021/jm060136t Group IIE secretory phospholipase A2 2
16686528 10.1021/jm060136t Phospholipase A2 group V 2
16686528 10.1021/jm060136t Group 10 secretory phospholipase A2 2

Data from ChEMBL 36 via Core Engine