Compound Detail

CHEMBL255389

Enter ChEMBL ID:

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

Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL255389
Phase	Preclinical
Structure Type	MOL
InChI Key	XRVNSFDHOMAYDC-YTMVLYRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

6.23

ALogP

HBA

HBD

92.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.4

EC50 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	7.4	7.4	40.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	7.4	7.4	40.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	7.1	7.1	80.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	6.92	6.92	120.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.64	6.64	230.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.21	5.21	6200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.77	4.745	17000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor alpha	EC50	=	40.0	nM	7.4	Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay	18291645
Peroxisome proliferator-activated receptor gamma	IC50	=	40.0	nM	7.4	Inhibition of PPARgamma	18291645
Peroxisome proliferator-activated receptor alpha	IC50	=	80.0	nM	7.1	Inhibition of PPARalpha	18291645
Peroxisome proliferator-activated receptor gamma	EC50	=	120.0	nM	6.92	Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay	18291645
Cytochrome P450 2C9	IC50	=	230.0	nM	6.64	Inhibition of CYP2C9	18291645
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	6200.0	nM	5.21	Inhibition of human ERG by FLIPR assay	18291645
Cytochrome P450 3A4	IC50	=	17000.0	nM	4.77	Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin subst...	18291645
Cytochrome P450 3A4	IC50	=	19000.0	nM	4.72	Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate	18291645

PubMed	DOI	Target Context	# Activities
18291645	10.1016/j.bmcl.2008.01.126	Mus musculus	3
18291645	10.1016/j.bmcl.2008.01.126	Peroxisome proliferator-activated receptor gamma	3
18291645	10.1016/j.bmcl.2008.01.126	Peroxisome proliferator-activated receptor alpha	2
18291645	10.1016/j.bmcl.2008.01.126	Cytochrome P450 3A4	2
18291645	10.1016/j.bmcl.2008.01.126	Voltage-gated inwardly rectifying potassium channel KCNH2	1
18291645	10.1016/j.bmcl.2008.01.126	Cytochrome P450 2C19	1
18291645	10.1016/j.bmcl.2008.01.126	Cytochrome P450 2C9	1
18291645	10.1016/j.bmcl.2008.01.126	Plasma	1
18291645	10.1016/j.bmcl.2008.01.126	Liver	1

Data from ChEMBL 36 via Core Engine