Compound Detail

CHEMBL90254

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CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)CC)cc1C(C)(C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL90254
Phase	Preclinical
Structure Type	MOL
InChI Key	JDQNUWQDRYZSEY-VKHHFPQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.6

MW (Da)

7.84

ALogP

HBA

HBD

46.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.64

EC50 1 meas. best 7.72

IC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	IC50	7.89	7.89	13.0	1
RXR alpha/PPAR gamma CHEMBL2111394	EC50	7.72	7.72	19.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Ki	7.64	7.64	23.0	1
Retinoic acid receptor gamma CHEMBL2003	Ki	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	IC50	=	13.0	nM	7.89	Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete...	12801232
RXR alpha/PPAR gamma	EC50	=	19.0	nM	7.72	Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro	12801232
Retinoic acid receptor RXR-alpha	Ki	=	23.0	nM	7.64	Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr...	12801232
Retinoic acid receptor gamma	Ki	=	10000.0	nM	5.0	Binding affinity against Retinoic acid receptor gamma was determined in vitro by...	12801232

PubMed	DOI	Target Context	# Activities
12801232	10.1021/jm020340q	Retinoic acid receptor RXR-alpha	5
12801232	10.1021/jm020340q	RXR alpha/PPAR gamma	2
12801232	10.1021/jm020340q	Retinoic acid receptor gamma	1
12801232	10.1021/jm020340q	Unchecked	1

Data from ChEMBL 36 via Core Engine