Compound Detail

CHEMBL515637

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515637
Phase	Preclinical
Structure Type	MOL
InChI Key	YLSSVFGTKZXLPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.5

MW (Da)

3.54

ALogP

HBA

HBD

111.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H22N2O5
MW	430.46
Aromatic Rings	4
Heavy Atoms	32
NP-Likeness	-0.47

Activity Summary

IC50 14 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Group 10 secretory phospholipase A2 CHEMBL4200	IC50	8.22	8.22	6.0	1
Group IIE secretory phospholipase A2 CHEMBL2154	IC50	8.15	8.15	7.0	1
Group IID secretory phospholipase A2 CHEMBL4281	IC50	8.15	8.15	7.0	1
Group IIE secretory phospholipase A2 CHEMBL4201	IC50	7.75	7.75	18.0	1
Phospholipase A2 group V CHEMBL4167	IC50	7.7	7.7	20.0	1
Group 10 secretory phospholipase A2 CHEMBL4342	IC50	7.7	7.7	20.0	1
Phospholipase A2, membrane associated CHEMBL5761	IC50	7.52	7.52	30.0	1
Phospholipase A2 group V CHEMBL4323	IC50	7.46	7.46	35.0	1
Phospholipase A2, membrane associated CHEMBL3474	IC50	7.4	7.4	40.0	1
Group IIF secretory phospholipase A2 CHEMBL4278	IC50	7.3	7.3	50.0	1
Phospholipase A2 CHEMBL4426	IC50	7.08	7.08	84.0	1
Phospholipase A2 CHEMBL4378	IC50	6.8	6.8	160.0	1
Group IIF secretory phospholipase A2 CHEMBL5361	IC50	6.77	6.77	170.0	1
Group IID secretory phospholipase A2 CHEMBL5537	IC50	6.5	6.5	320.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Group 10 secretory phospholipase A2	IC50	=	6.0	nM	8.22	Inhibition of mouse group2X phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	7.0	nM	8.15	Inhibition of human group2D phospholipase A2 by [3H]oleic acid-labeled Escherich...	18605714
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	=	18.0	nM	7.75	Inhibition of mouse group2E phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	20.0	nM	7.7	Inhibition of mouse group2V phospholipase A2 fluorimetric assay	18605714
Group 10 secretory phospholipase A2	IC50	=	20.0	nM	7.7	Inhibition of human group2X phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	30.0	nM	7.52	Inhibition of mouse group2A phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	35.0	nM	7.46	Inhibition of human group2V phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	40.0	nM	7.4	Inhibition of human group2A phospholipase A2 fluorimetric assay	18605714
Group IIF secretory phospholipase A2	IC50	=	50.0	nM	7.3	Inhibition of human group2F phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	84.0	nM	7.08	Inhibition of human group1B phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	160.0	nM	6.8	Inhibition of mouse group1B phospholipase A2 fluorimetric assay	18605714
Group IIF secretory phospholipase A2	IC50	=	170.0	nM	6.77	Inhibition of mouse group2F phospholipase A2 fluorimetric assay	18605714
Group IID secretory phospholipase A2	IC50	=	320.0	nM	6.5	Inhibition of mouse group2D 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