Compound Detail

CHEMBL446349

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3ccccc3c2n1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL446349
Phase	Preclinical
Structure Type	MOL
InChI Key	OPNVDNPKPOZEDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

569.6

MW (Da)

3.96

ALogP

HBA

HBD

137.6

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H27N3O6S
MW	569.64
Aromatic Rings	5
Heavy Atoms	41
NP-Likeness	-0.80

Activity Summary

IC50 13 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Group IIE secretory phospholipase A2 CHEMBL2154	IC50	7.8	7.8	16.0	1
Group 10 secretory phospholipase A2 CHEMBL4200	IC50	7.46	7.46	35.0	1
Group IID secretory phospholipase A2 CHEMBL4281	IC50	7.46	7.46	35.0	1
Group IIE secretory phospholipase A2 CHEMBL4201	IC50	7.32	7.32	48.0	1
Phospholipase A2 group V CHEMBL4167	IC50	7.16	7.16	70.0	1
Group 10 secretory phospholipase A2 CHEMBL4342	IC50	7.05	7.05	90.0	1
Phospholipase A2, membrane associated CHEMBL5761	IC50	7.05	7.05	90.0	1
Phospholipase A2, membrane associated CHEMBL3474	IC50	7.0	7.0	100.0	1
Phospholipase A2 CHEMBL4378	IC50	7.0	7.0	100.0	1
Phospholipase A2 group V CHEMBL4323	IC50	6.85	6.85	140.0	1
Group IIF secretory phospholipase A2 CHEMBL4278	IC50	6.26	6.26	550.0	1
Group IID secretory phospholipase A2 CHEMBL5537	IC50	6.0	6.0	1000.0	1
Phospholipase A2 CHEMBL4426	IC50	5.89	5.89	1300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Group IIE secretory phospholipase A2	IC50	=	16.0	nM	7.8	Inhibition of human group2E phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	35.0	nM	7.46	Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich...	18605714
Group 10 secretory phospholipase A2	IC50	=	35.0	nM	7.46	Inhibition of mouse group2X phospholipase A2 fluorimetric assay	18605714
Group IIE secretory phospholipase A2	IC50	=	48.0	nM	7.32	Inhibition of mouse group2E phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	70.0	nM	7.16	Inhibition of mouse group2V phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	90.0	nM	7.05	Inhibition of mouse group2A phospholipase A2 fluorimetric assay	18605714
Group 10 secretory phospholipase A2	IC50	=	90.0	nM	7.05	Inhibition of human group2X phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	100.0	nM	7.0	Inhibition of mouse group1B phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	100.0	nM	7.0	Inhibition of human group2A phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	140.0	nM	6.85	Inhibition of human group2V phospholipase A2 fluorimetric assay	18605714
Group IIF secretory phospholipase A2	IC50	=	550.0	nM	6.26	Inhibition of human group2F phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	1000.0	nM	6.0	Inhibition of mouse group2D phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	1300.0	nM	5.89	Inhibition of human 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