Compound Detail

CHEMBL346196

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Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL346196
Phase	Preclinical
Structure Type	MOL
InChI Key	FBGWHCFPQBQYNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

366.4

MW (Da)

2.13

ALogP

HBA

HBD

111.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H18N2O5
MW	366.37
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.78

Activity Summary

IC50 17 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipase A2, membrane associated CHEMBL3474	IC50	7.96	7.55	11.0	4
Phospholipase A2, major isoenzyme CHEMBL4715	IC50	7.82	7.82	15.0	2
Group IIE secretory phospholipase A2 CHEMBL2154	IC50	7.12	7.12	75.0	1
Phospholipase A2, membrane associated CHEMBL5761	IC50	6.9	6.9	125.0	1
Group IIE secretory phospholipase A2 CHEMBL4201	IC50	6.4	6.4	400.0	1
Phospholipase A2 CHEMBL4426	IC50	6.12	5.9467	761.0	3
Phospholipase A2 group V CHEMBL4323	IC50	6.1	6.1	800.0	1
Phospholipase A2 group V CHEMBL4167	IC50	6.0	6.0	1000.0	1
Group 10 secretory phospholipase A2 CHEMBL4342	IC50	5.7	5.7	2000.0	1
Phospholipase A2 CHEMBL4378	IC50	5.66	5.66	2200.0	1
Group 10 secretory phospholipase A2 CHEMBL4200	IC50	5.6	5.6	2500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipase A2, membrane associated	IC50	=	11.0	nM	7.96	Inhibition of human group IIA phospholipase A2 incubated for 1 hrs by scintillat...	33764065
Phospholipase A2, membrane associated	IC50	=	11.0	nM	7.96	Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic...	8978844
Phospholipase A2, major isoenzyme	IC50	=	15.0	nM	7.82	Compound was tested for inhibition of porcine secretory pancreatic Phospholipase...	8978844
Phospholipase A2, major isoenzyme	IC50	=	15.0	nM	7.82	Inhibition of pig group IB phospholipase A2 incubated for 1 hrs by scintillation...	33764065
Phospholipase A2, membrane associated	IC50	=	19.0	nM	7.72	Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assa...	8978844
Group IIE secretory phospholipase A2	IC50	=	75.0	nM	7.12	Inhibition of human recombinant sPLA2 G2E	16686528
Phospholipase A2, membrane associated	IC50	=	125.0	nM	6.9	Inhibition of mouse recombinant sPLA2 G2A	16686528
Phospholipase A2, membrane associated	IC50	=	275.0	nM	6.56	Inhibition of human recombinant sPLA2 G2A	16686528
Group IIE secretory phospholipase A2	IC50	=	400.0	nM	6.4	Inhibition of mouse recombinant sPLA2 G2E	16686528
Phospholipase A2	IC50	=	761.0	nM	6.12	Compound was tested for inhibition of human secretory pancreatic Phospholipase A...	8978844
Phospholipase A2	IC50	=	761.0	nM	6.12	Inhibition of human group IB phospholipase A2 incubated for 1 hrs by scintillati...	33764065
Phospholipase A2 group V	IC50	=	800.0	nM	6.1	Inhibition of human recombinant sPLA2 G5	16686528
Phospholipase A2 group V	IC50	=	1000.0	nM	6.0	Inhibition of mouse recombinant sPLA2 G5	16686528
Group 10 secretory phospholipase A2	IC50	=	2000.0	nM	5.7	Inhibition of human recombinant sPLA2 G10	16686528
Phospholipase A2	IC50	=	2200.0	nM	5.66	Inhibition of mouse recombinant sPLA2 G1B	16686528
Phospholipase A2	IC50	=	2500.0	nM	5.6	Inhibition of human recombinant sPLA2 G1B	16686528
Group 10 secretory phospholipase A2	IC50	=	2500.0	nM	5.6	Inhibition of mouse recombinant sPLA2 G10	16686528

Literature References

PubMed	DOI	Target Context	# Activities
8978844	10.1021/jm960487f	Phospholipase A2, membrane associated	2
8978844	10.1021/jm960487f	Cavia porcellus	2
8978844	10.1021/jm960487f	Unchecked	2
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
8978844	10.1021/jm960487f	Phospholipase A2	1
8978844	10.1021/jm960487f	Phospholipase A2, major isoenzyme	1
33764065	10.1021/acs.jmedchem.0c01808	Phospholipase A2, membrane associated	1
33764065	10.1021/acs.jmedchem.0c01808	Phospholipase A2	1
33764065	10.1021/acs.jmedchem.0c01808	Phospholipase A2, major isoenzyme	1

Data from ChEMBL 36 via Core Engine