Compound Detail

CHEMBL336086

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CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336086
Phase	Preclinical
Structure Type	MOL
InChI Key	HCXVTFDYDVOCPY-XJZNFUNPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.6

MW (Da)

7.20

ALogP

HBA

HBD

46.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.72

EC50 1 meas. best 5.79

IC50 1 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL4431	Ki	8.72	8.72	1.9	1
Retinoic acid receptor RXR-alpha CHEMBL4431	IC50	8.48	8.48	3.3	1
Retinoic acid receptor RXR-beta CHEMBL2805	Ki	8.24	8.24	5.7	1
Retinoic acid receptor RXR-gamma CHEMBL4277	Ki	8.12	8.12	7.6	1
Unchecked CHEMBL612545	EC50	5.79	5.79	1604.0	1
Retinoic acid receptor gamma CHEMBL2630	Ki	5.65	5.65	2221.0	1
Retinoic acid receptor alpha CHEMBL2269	Ki	5.61	5.61	2481.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL4797	Ki	5.33	5.33	4706.0	1
Retinoic acid receptor beta CHEMBL2008	Ki	5.08	5.08	8269.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	Ki	=	1.9	nM	8.72	Binding affinity for Retinoic acid receptor RXR-alpha was determined by competin...	12954061
Retinoic acid receptor RXR-alpha	IC50	=	3.3	nM	8.48	In vitro evaluation against RXR-alpha in CV-1 cells by cotransfection assay was ...	12954061
Retinoic acid receptor RXR-beta	Ki	=	5.7	nM	8.24	Binding affinity for Retinoic acid receptor RXR-beta was determined by competing...	12954061
Retinoic acid receptor RXR-gamma	Ki	=	7.6	nM	8.12	Binding affinity for Retinoic acid receptor RXR-gamma was determined by competin...	12954061
Unchecked	EC50	=	1604.0	nM	5.79	In vitro evaluation against RXR-alpha/PPAR-gamma in CV-1 cells by cotransfection...	12954061
Retinoic acid receptor gamma	Ki	=	2221.0	nM	5.65	Binding affinity for Retinoic acid receptor gamma was determined by competing wi...	12954061
Retinoic acid receptor alpha	Ki	=	2481.0	nM	5.61	Binding affinity for Retinoic acid receptor alpha was determined by competing wi...	12954061
Peroxisome proliferator-activated receptor gamma	Ki	=	4706.0	nM	5.33	Binding affinity for Peroxisome proliferator activated receptor gamma was determ...	12954061
Retinoic acid receptor beta	Ki	=	8269.0	nM	5.08	Binding affinity for Retinoic acid receptor beta was determined by competing wit...	12954061

PubMed	DOI	Target Context	# Activities
12954061	10.1021/jm020401k	Retinoic acid receptor RXR-alpha	5
12954061	10.1021/jm020401k	Unchecked	4
12954061	10.1021/jm020401k	Retinoic acid receptor RXR-beta	1
12954061	10.1021/jm020401k	Retinoic acid receptor RXR-gamma	1
12954061	10.1021/jm020401k	Retinoic acid receptor alpha	1
12954061	10.1021/jm020401k	Retinoic acid receptor beta	1
12954061	10.1021/jm020401k	Retinoic acid receptor gamma	1
12954061	10.1021/jm020401k	Peroxisome proliferator-activated receptor alpha	1
12954061	10.1021/jm020401k	Peroxisome proliferator-activated receptor gamma	1

Data from ChEMBL 36 via Core Engine