Compound Detail

CHEMBL4863779

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CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863779
Phase	Preclinical
Structure Type	MOL
InChI Key	CENWAQSNUVVQEY-ODLFYWEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

4.56

ALogP

HBA

HBD

82.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	6.54	6.54	285.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	6.43	6.43	372.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	5.33	5.33	4635.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	EC50	=	285.0	nM	6.54	Agonist activity at human PPARgamma transfected in human HEK293 cells incubated ...	34455359
Peroxisome proliferator-activated receptor delta	EC50	=	372.0	nM	6.43	Agonist activity at human PPARdelta transfected in human HEK293 cells incubated ...	34455359
Peroxisome proliferator-activated receptor alpha	EC50	=	4635.0	nM	5.33	Agonist activity at human PPARalpha transfected in human HepG2 cells incubated f...	34455359

PubMed	DOI	Target Context	# Activities
34455359	10.1016/j.ejmech.2021.113807	Peroxisome proliferator-activated receptor alpha	2
34455359	10.1016/j.ejmech.2021.113807	Peroxisome proliferator-activated receptor gamma	2
34455359	10.1016/j.ejmech.2021.113807	Peroxisome proliferator-activated receptor delta	2

Data from ChEMBL 36 via Core Engine