Compound Detail

CHEMBL389298

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CCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL389298
Phase	Preclinical
Structure Type	MOL
InChI Key	YAWURVGPVQWWHE-WPWMEQJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

5.27

ALogP

HBA

HBD

94.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	7.89	7.89	13.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	7.72	7.72	19.0	1

Parameter	Value	Units	Species
AUC	161800.0	ng.hr.mL-1	Rattus norvegicus
AUC	112883.33	ng.hr.mL-1	Rattus norvegicus
CL	0.8	mL.min-1.kg-1	Rattus norvegicus
Cmax	51774.3	nM	Rattus norvegicus
F	75.5	%	Rattus norvegicus
T1/2	8.05	hr	Rattus norvegicus
T1/2	5.932	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	EC50	=	13.0	nM	7.89	Agonist activity at human PPARgamma in HepG2 cells by PPAR-GAL4 transactivation ...	17157019
Peroxisome proliferator-activated receptor alpha	EC50	=	19.0	nM	7.72	Agonist activity at human PPARalpha in HepG2 cells by PPAR-GAL4 transactivation ...	17157019

PubMed	DOI	Target Context	# Activities
17157019	10.1016/j.bmcl.2006.11.050	Rattus norvegicus	9
17157019	10.1016/j.bmcl.2006.11.050	Mus musculus	6
17157019	10.1016/j.bmcl.2006.11.050	Peroxisome proliferator-activated receptor gamma	1
17157019	10.1016/j.bmcl.2006.11.050	Peroxisome proliferator-activated receptor alpha	1

Data from ChEMBL 36 via Core Engine