Compound Detail

CHEMBL485179

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CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@H]1OCCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485179
Phase	Preclinical
Structure Type	MOL
InChI Key	MFDSWSATIADLPG-OZXSUGGESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.6

MW (Da)

6.48

ALogP

HBA

HBD

63.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peroxisome proliferator-activated receptor alpha CHEMBL239	EC50	6.3	6.3	500.0	1
Peroxisome proliferator-activated receptor delta CHEMBL3979	EC50	5.7	5.7	2000.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peroxisome proliferator-activated receptor alpha	EC50	=	500.0	nM	6.3	Agonist activity at PPARalpha ligand binding domain expressed in human HeLa cell...	19275963
Peroxisome proliferator-activated receptor delta	EC50	=	2000.0	nM	5.7	Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cell...	19275963
Peroxisome proliferator-activated receptor gamma	EC50	=	8000.0	nM	5.1	Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cell...	19275963

PubMed	DOI	Target Context	# Activities
19275963	10.1016/j.bmcl.2009.02.072	Peroxisome proliferator-activated receptor alpha	1
19275963	10.1016/j.bmcl.2009.02.072	Peroxisome proliferator-activated receptor delta	1
19275963	10.1016/j.bmcl.2009.02.072	Peroxisome proliferator-activated receptor gamma	1

Data from ChEMBL 36 via Core Engine