Compound Detail

CHEMBL514692

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514692
Phase	Preclinical
Structure Type	MOL
InChI Key	FLHCENWREGCSHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.6

MW (Da)

2.80

ALogP

HBA

HBD

137.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Group IIE secretory phospholipase A2 CHEMBL2154	IC50	8.15	8.15	7.0	1
Group IIE secretory phospholipase A2 CHEMBL4201	IC50	7.92	7.92	12.0	1
Group 10 secretory phospholipase A2 CHEMBL4342	IC50	7.82	7.82	15.0	1
Group 10 secretory phospholipase A2 CHEMBL4200	IC50	7.52	7.52	30.0	1
Phospholipase A2 group V CHEMBL4167	IC50	7.22	7.22	60.0	1
Phospholipase A2, membrane associated CHEMBL5761	IC50	7.22	7.22	60.0	1
Phospholipase A2 group V CHEMBL4323	IC50	7.0	7.0	100.0	1
Group IID secretory phospholipase A2 CHEMBL4281	IC50	6.77	6.77	170.0	1
Phospholipase A2, membrane associated CHEMBL3474	IC50	6.6	6.6	250.0	1
Group IID secretory phospholipase A2 CHEMBL5537	IC50	6.05	6.05	890.0	1
Phospholipase A2 CHEMBL4378	IC50	6.02	6.02	950.0	1
Group IIF secretory phospholipase A2 CHEMBL4278	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Group IIE secretory phospholipase A2	IC50	=	7.0	nM	8.15	Inhibition of human group2E phospholipase A2 fluorimetric assay	18605714
Group IIE secretory phospholipase A2	IC50	=	12.0	nM	7.92	Inhibition of mouse group2E phospholipase A2 fluorimetric assay	18605714
Group 10 secretory phospholipase A2	IC50	=	15.0	nM	7.82	Inhibition of human group2X phospholipase A2 fluorimetric assay	18605714
Group 10 secretory phospholipase A2	IC50	=	30.0	nM	7.52	Inhibition of mouse group2X phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	60.0	nM	7.22	Inhibition of mouse group2A phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	60.0	nM	7.22	Inhibition of mouse group2V phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	100.0	nM	7.0	Inhibition of human group2V phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	170.0	nM	6.77	Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich...	18605714
Phospholipase A2, membrane associated	IC50	=	250.0	nM	6.6	Inhibition of human group2A phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	890.0	nM	6.05	Inhibition of mouse group2D phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	950.0	nM	6.02	Inhibition of mouse group1B phospholipase A2 fluorimetric assay	18605714
Group IIF secretory phospholipase A2	IC50	=	1100.0	nM	5.96	Inhibition of human group2F phospholipase A2 fluorimetric assay	18605714

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

Data from ChEMBL 36 via Core Engine