Compound Detail

CHEMBL208401

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CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL208401
Phase	Preclinical
Structure Type	MOL
InChI Key	JPGAELIQPGNZNB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

6.51

ALogP

HBA

HBD

77.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytosolic phospholipase A2 CHEMBL3816	IC50	8.11	7.4967	7.8	3
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytosolic phospholipase A2	IC50	=	7.8	nM	8.11	Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid rele...	16610804
Cytosolic phospholipase A2	IC50	=	20.0	nM	7.7	Inhibition of human isolated cPLA2-alpha by vesicle assay	16610804
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of human platelet cPLA2alpha assessed as inhibition of arachidonic ac...	20583844
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of cPLA2alpha	22192589
Cytosolic phospholipase A2	IC50	=	210.0	nM	6.68	Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid re...	16610804

PubMed	DOI	Target Context	# Activities
16610804	10.1021/jm051243a	Cytosolic phospholipase A2	3
20583844	10.1021/jm1001088	No relevant target	2
20583844	10.1021/jm1001088	Unchecked	1
20583844	10.1021/jm1001088	Liver microsomes	1
22192589	10.1016/j.bmcl.2011.11.093	Unchecked	1

Data from ChEMBL 36 via Core Engine