Compound Detail

CHEMBL5282728

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O=c1c(Cl)c(COc2cccc(Cl)c2C2CC2)[nH]c2nc(-c3ccccc3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5282728
Phase	Preclinical
Structure Type	MOL
InChI Key	HGXDDSUVIVWHNN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.3

MW (Da)

4.85

ALogP

HBA

HBD

72.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 5.89

Kd 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty acid-binding protein, adipocyte CHEMBL2083	Kd	7.7	7.7	20.0	1
Fatty acid-binding protein, heart CHEMBL3344	Kd	6.25	6.25	560.0	1
Fatty acid-binding protein, heart CHEMBL3344	IC50	5.89	5.89	1300.0	1
Fatty acid-binding protein, adipocyte CHEMBL2083	IC50	5.37	5.37	4300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty acid-binding protein, adipocyte	Kd	=	20.0	nM	7.7	Binding affinity to human FABP4 expressed in Escherichia coli assessed as degree...	28738306
Fatty acid-binding protein, heart	Kd	=	560.0	nM	6.25	Binding affinity to human FABP3 expressed in Escherichia coli assessed as degree...	28738306
Fatty acid-binding protein, heart	IC50	=	1300.0	nM	5.89	Displacement of BODIPY 500/510 C4 from human FABP3 expressed in Escherichia coli...	28738306
Fatty acid-binding protein, adipocyte	IC50	=	4300.0	nM	5.37	Displacement of BODIPY 500/510 C4 from human FABP4 expressed in Escherichia coli...	28738306

PubMed	DOI	Target Context	# Activities
28738306	10.1016/j.ejmech.2017.07.022	Fatty acid-binding protein, heart	2
28738306	10.1016/j.ejmech.2017.07.022	Fatty acid-binding protein, adipocyte	2

Data from ChEMBL 36 via Core Engine