Compound Detail

CHEMBL237710

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(Oc2cccc(CNC(=O)c3ccc(C(F)(F)F)cc3Oc3ccccc3)c2)ccc1OC(C)(C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL237710
Phase	Preclinical
Structure Type	MOL
InChI Key	KJSHBUOTUBSIJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

579.6

MW (Da)

7.77

ALogP

HBA

HBD

94.1

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H28F3NO6
MW	579.57
Aromatic Rings	4
Heavy Atoms	42
NP-Likeness	-0.87

Activity Summary

IC50 9 meas. best 7.5

EC50 3 meas. best 6.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor delta CHEMBL3979	IC50	7.5	7.5	32.0	3
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	6.94	6.94	114.0	3
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	6.39	6.39	409.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	6.32	6.32	479.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	6.32	5.9933	483.0	3
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	6.15	6.15	706.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor delta	IC50	=	32.0	nM	7.5	Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe...	18029178
Peroxisome proliferator-activated receptor delta	IC50	=	31.99	nM	7.5	Agonist activity at PPARdelta	22564380
Peroxisome proliferator-activated receptor delta	IC50	=	32.0	nM	7.5	Agonist activity at PPARdelta	22564380
Peroxisome proliferator-activated receptor gamma	IC50	=	114.0	nM	6.94	Displacement of [3H]2-methyl-2-(4-{3-{propyl-(5-pyridin-2-yl-thiophene-2-sulfony...	18029178
Peroxisome proliferator-activated receptor gamma	IC50	=	114.02	nM	6.94	Agonist activity at PPARgamma	22564380
Peroxisome proliferator-activated receptor gamma	IC50	=	114.0	nM	6.94	Agonist activity at PPARgamma	22564380
Peroxisome proliferator-activated receptor delta	EC50	=	409.0	nM	6.39	Agonist activity at human PPARdelta expressed in CV1 cells by receptor transacti...	18029178
Peroxisome proliferator-activated receptor gamma	EC50	=	479.0	nM	6.32	Agonist activity at human PPARgamma expressed in CV1 cells by receptor transacti...	18029178
Peroxisome proliferator-activated receptor alpha	IC50	=	483.0	nM	6.32	Agonist activity at PPARalpha	22564380
Peroxisome proliferator-activated receptor alpha	EC50	=	706.0	nM	6.15	Agonist activity at human PPARalpha expressed in CV1 cells by receptor transacti...	18029178
Peroxisome proliferator-activated receptor alpha	IC50	=	1483.0	nM	5.83	Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phe...	18029178
Peroxisome proliferator-activated receptor alpha	IC50	=	1482.52	nM	5.83	Agonist activity at PPARalpha	22564380

Literature References

PubMed	DOI	Target Context	# Activities
18029178	10.1016/j.bmcl.2007.10.047	Peroxisome proliferator-activated receptor alpha	2
18029178	10.1016/j.bmcl.2007.10.047	Peroxisome proliferator-activated receptor gamma	2
18029178	10.1016/j.bmcl.2007.10.047	Peroxisome proliferator-activated receptor delta	2
22564380	10.1016/j.bmc.2012.04.005	Peroxisome proliferator-activated receptor alpha	2
22564380	10.1016/j.bmc.2012.04.005	Peroxisome proliferator-activated receptor delta	2
22564380	10.1016/j.bmc.2012.04.005	Peroxisome proliferator-activated receptor gamma	2

Data from ChEMBL 36 via Core Engine