Compound Detail

CHEMBL411118

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COc1ccc(N2C(=O)[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@H]2C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411118
Phase	Preclinical
Structure Type	MOL
InChI Key	WTRWFOXPPRLKFP-BDYUSTAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

4.94

ALogP

HBA

HBD

102.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.4

EC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	7.7	7.7	20.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	IC50	7.4	7.4	40.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	6.82	6.82	150.0	1
Peroxisome proliferator-activated receptor alpha CHEMBL239	IC50	6.14	6.14	730.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.85	4.85	14000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.58	4.53	26000.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.27	4.27	54000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor gamma	EC50	=	20.0	nM	7.7	Agonist activity at PPARgamma 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	EC50	=	150.0	nM	6.82	Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay	18291645
Peroxisome proliferator-activated receptor alpha	IC50	=	730.0	nM	6.14	Inhibition of PPARalpha	18291645
Cytochrome P450 2C9	IC50	=	14000.0	nM	4.85	Inhibition of CYP2C9	18291645
Cytochrome P450 3A4	IC50	=	26000.0	nM	4.58	Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate	18291645
Cytochrome P450 3A4	IC50	=	33000.0	nM	4.48	Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin subst...	18291645
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	54000.0	nM	4.27	Inhibition of human ERG by FLIPR assay	18291645

PubMed	DOI	Target Context	# Activities
18291645	10.1016/j.bmcl.2008.01.126	Peroxisome proliferator-activated receptor alpha	3
18291645	10.1016/j.bmcl.2008.01.126	Peroxisome proliferator-activated receptor gamma	3
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

Data from ChEMBL 36 via Core Engine