Compound Detail

CHEMBL1778732

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Cc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1778732
Phase	Preclinical
Structure Type	MOL
InChI Key	FZKFOUPDFQAVGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

4.82

ALogP

HBA

HBD

98.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	4.89	4.89	12900.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	4.83	4.83	14900.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	4.68	4.68	20800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor alpha	EC50	=	12900.0	nM	4.89	Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected wi...	21515063
Peroxisome proliferator-activated receptor delta	EC50	=	14900.0	nM	4.83	Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected wi...	21515063
Peroxisome proliferator-activated receptor gamma	EC50	=	20800.0	nM	4.68	Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected wi...	21515063

PubMed	DOI	Target Context	# Activities
21515063	10.1016/j.bmc.2011.03.053	Peroxisome proliferator-activated receptor alpha	1
21515063	10.1016/j.bmc.2011.03.053	Peroxisome proliferator-activated receptor gamma	1
21515063	10.1016/j.bmc.2011.03.053	Peroxisome proliferator-activated receptor delta	1

Data from ChEMBL 36 via Core Engine