Compound Detail

CHEMBL1644310

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C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1644310
Phase	Preclinical
Structure Type	MOL
InChI Key	KOKMBZJOVKNCIL-PCLIKHOPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.4

MW (Da)

4.67

ALogP

HBA

HBD

94.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	6.82	6.82	150.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	6.52	6.52	300.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor alpha	EC50	=	150.0	nM	6.82	Agonist activity at human PPARalpha expressed in HepG2 cells co-transfected with...	21215640
Peroxisome proliferator-activated receptor delta	EC50	=	300.0	nM	6.52	Agonist activity at human PPARdelta expressed in HepG2 cells co-transfected with...	21215640
Peroxisome proliferator-activated receptor gamma	EC50	=	400.0	nM	6.4	Agonist activity at human PPARgamma expressed in HepG2 cells co-transfected with...	21215640

PubMed	DOI	Target Context	# Activities
21215640	10.1016/j.bmc.2010.12.023	Peroxisome proliferator-activated receptor alpha	2
21215640	10.1016/j.bmc.2010.12.023	Peroxisome proliferator-activated receptor gamma	2
21215640	10.1016/j.bmc.2010.12.023	Peroxisome proliferator-activated receptor delta	2

Data from ChEMBL 36 via Core Engine