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Compound Detail

CHEMBL208315

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc(C)cc2n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208315
Phase Preclinical
Structure Type MOL
InChI Key POYSBCQIOOZMFS-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.69
ALogP
5
HBA
2
HBD
111.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O5
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Group IIE secretory phospholipase A2
CHEMBL2154
 IC50 7.3 7.3 50.0 1
Phospholipase A2, membrane associated
CHEMBL5761
 IC50 7.3 7.3 50.0 1
Group 10 secretory phospholipase A2
CHEMBL4200
 IC50 7.12 7.12 75.0 1
Group IIE secretory phospholipase A2
CHEMBL4201
 IC50 7.12 7.12 75.0 1
Group 10 secretory phospholipase A2
CHEMBL4342
 IC50 7.12 7.12 75.0 1
Phospholipase A2, membrane associated
CHEMBL3474
 IC50 6.9 6.9 125.0 1
Phospholipase A2
CHEMBL4378
 IC50 6.7 6.7 200.0 1
Phospholipase A2 group V
CHEMBL4323
 IC50 6.3 6.3 500.0 1
Phospholipase A2 group V
CHEMBL4167
 IC50 6.12 6.12 750.0 1
Phospholipase A2
CHEMBL4426
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2, membrane associated IC50 = 50.0 nM 7.3 Inhibition of mouse recombinant sPLA2 G2A 16686528
Group IIE secretory phospholipase A2 IC50 = 50.0 nM 7.3 Inhibition of human recombinant sPLA2 G2E 16686528
Group IIE secretory phospholipase A2 IC50 = 75.0 nM 7.12 Inhibition of mouse recombinant sPLA2 G2E 16686528
Group 10 secretory phospholipase A2 IC50 = 75.0 nM 7.12 Inhibition of human recombinant sPLA2 G10 16686528
Group 10 secretory phospholipase A2 IC50 = 75.0 nM 7.12 Inhibition of mouse recombinant sPLA2 G10 16686528
Phospholipase A2, membrane associated IC50 = 125.0 nM 6.9 Inhibition of human recombinant sPLA2 G2A 16686528
Phospholipase A2 IC50 = 200.0 nM 6.7 Inhibition of mouse recombinant sPLA2 G1B 16686528
Phospholipase A2 group V IC50 = 500.0 nM 6.3 Inhibition of human recombinant sPLA2 G5 16686528
Phospholipase A2 group V IC50 = 750.0 nM 6.12 Inhibition of mouse recombinant sPLA2 G5 16686528
Phospholipase A2 IC50 = 800.0 nM 6.1 Inhibition of human recombinant sPLA2 G1B 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