Compound Detail

CHEMBL332993

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CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL332993
Phase	Preclinical
Structure Type	MOL
InChI Key	UWYANTZRSJRLJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

456.5

MW (Da)

3.89

ALogP

HBA

HBD

111.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H24N2O5
MW	456.50
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-0.44

Activity Summary

IC50 13 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipase A2, membrane associated CHEMBL3474	IC50	8.52	7.9867	3.0	3
Phospholipase A2 CHEMBL4426	IC50	8.52	7.6333	3.0	3
Group IIE secretory phospholipase A2 CHEMBL2154	IC50	8.0	8.0	10.0	1
Group IIE secretory phospholipase A2 CHEMBL4201	IC50	7.46	7.46	35.0	1
Phospholipase A2 group V CHEMBL4323	IC50	7.0	7.0	100.0	1
Phospholipase A2, membrane associated CHEMBL5761	IC50	6.82	6.82	150.0	1
Phospholipase A2 group V CHEMBL4167	IC50	6.77	6.77	170.0	1
Group 10 secretory phospholipase A2 CHEMBL4200	IC50	6.05	6.05	900.0	1
Phospholipase A2 CHEMBL4378	IC50	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipase A2	IC50	=	3.0	nM	8.52	Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2...	8809154
Phospholipase A2, membrane associated	IC50	=	3.0	nM	8.52	Inhibition of human group IIA phospholipase A2 preincubated with compound for 10...	33764065
Phospholipase A2	IC50	=	6.0	nM	8.22	Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic ...	8809154
Phospholipase A2, membrane associated	IC50	=	6.0	nM	8.22	Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automati...	33764065
Group IIE secretory phospholipase A2	IC50	=	10.0	nM	8.0	Inhibition of human group2E phospholipase A2 fluorimetric assay	18605714
Group IIE secretory phospholipase A2	IC50	=	35.0	nM	7.46	Inhibition of mouse group2E phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	60.0	nM	7.22	Inhibition of human group2A phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	100.0	nM	7.0	Inhibition of human group2V phospholipase A2 fluorimetric assay	18605714
Phospholipase A2, membrane associated	IC50	=	150.0	nM	6.82	Inhibition of mouse group2A phospholipase A2 fluorimetric assay	18605714
Phospholipase A2 group V	IC50	=	170.0	nM	6.77	Inhibition of mouse group2V phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	700.0	nM	6.16	Inhibition of human group1B phospholipase A2 fluorimetric assay	18605714
Group 10 secretory phospholipase A2	IC50	=	900.0	nM	6.05	Inhibition of mouse group2X phospholipase A2 fluorimetric assay	18605714
Phospholipase A2	IC50	=	1000.0	nM	6.0	Inhibition of mouse group1B phospholipase A2 fluorimetric assay	18605714

Literature References

PubMed	DOI	Target Context	# Activities
8809154	10.1021/jm960395q	Phospholipase A2	2
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
33764065	10.1021/acs.jmedchem.0c01808	Phospholipase A2, membrane associated	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