Compound Detail

CHEMBL88931

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C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88931
Phase	Preclinical
Structure Type	MOL
InChI Key	RGYLMMOLYCYTKC-BZIVGMQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

6.57

ALogP

HBA

HBD

46.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.7

EC50 1 meas. best 8.0

IC50 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	IC50	9.0	9.0	1.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Ki	8.7	8.7	2.0	1
RXR alpha/PPAR gamma CHEMBL2111394	EC50	8.0	8.0	10.0	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	=	1.0	nM	9.0	Inhibitory activity against Retinoic acid receptor RXR-alpha antagonist was dete...	12801232
Retinoic acid receptor RXR-alpha	Ki	=	2.0	nM	8.7	Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitr...	12801232
RXR alpha/PPAR gamma	EC50	=	10.0	nM	8.0	Transcriptional activity against RXR:PPAR-gamma synergy was determined in vitro	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