Compound Detail

CHEMBL247529

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CCc1c(-c2ccccc2-c2cccc(OCC(=O)O)c2)oc(-c2ccccc2)c1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247529
Phase	Preclinical
Structure Type	MOL
InChI Key	OVSRJGILQQUNBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

474.6

MW (Da)

7.97

ALogP

HBA

HBD

59.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty acid-binding protein, adipocyte CHEMBL2083	Ki	8.46	7.98	3.5	2
Fatty acid-binding protein, heart CHEMBL3344	Ki	6.66	6.66	220.0	1
Fatty acid-binding protein 5 CHEMBL3674	Ki	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty acid-binding protein, adipocyte	Ki	=	3.5	nM	8.46	Displacement of 1,8-ANS from aFABP by fluorescence based-assay	17502136
Fatty acid-binding protein, adipocyte	Ki	=	32.0	nM	7.5	Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP	17502136
Fatty acid-binding protein, heart	Ki	=	220.0	nM	6.66	Displacement of 1,8-ANS from mFABP by fluorescence based-assay	17502136
Fatty acid-binding protein 5	Ki	=	290.0	nM	6.54	Displacement of 1,8-ANS from eFABP by fluorescence based-assay	17502136

PubMed	DOI	Target Context	# Activities
17502136	10.1016/j.bmcl.2006.12.044	Fatty acid-binding protein, adipocyte	2
17502136	10.1016/j.bmcl.2006.12.044	Fatty acid-binding protein, heart	1
17502136	10.1016/j.bmcl.2006.12.044	Fatty acid-binding protein 5	1

Data from ChEMBL 36 via Core Engine