Compound Detail

CHEMBL4212753

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CN(Cc1ccccc1OCCCCC(C)(C)C(=O)O)C(=O)c1ccc(-c2ccco2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212753
Phase	Preclinical
Structure Type	MOL
InChI Key	RDTZXAYSBVNVKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

5.88

ALogP

HBA

HBD

80.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	6.29	6.29	510.0	2
Unchecked CHEMBL612545	EC50	6.29	6.29	511.0	1

Parameter	Value	Units	Species
AUC	48400.0	ng.hr.mL-1	Mus musculus
CL	1.3	mL.min-1.kg-1	Mus musculus
T1/2	4.6	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor delta	EC50	=	510.0	nM	6.29	Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidas...	29103972
Peroxisome proliferator-activated receptor delta	EC50	=	511.0	nM	6.29	Luciferase Assay: Medium including test compound was aspirated and washed with P...	-
Unchecked	EC50	=	511.0	nM	6.29	Luciferase Assay: Medium including test compound was aspirated and washed with P...	-

PubMed	DOI	Target Context	# Activities
29103972	10.1016/j.bmcl.2017.10.037	Mus musculus	3
29103972	10.1016/j.bmcl.2017.10.037	Peroxisome proliferator-activated receptor delta	3
29103972	10.1016/j.bmcl.2017.10.037	ADMET	2
29103972	10.1016/j.bmcl.2017.10.037	Peroxisome proliferator-activated receptor alpha	1
29103972	10.1016/j.bmcl.2017.10.037	Peroxisome proliferator-activated receptor gamma	1

Data from ChEMBL 36 via Core Engine