Compound Detail

CHEMBL96184

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C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL96184
Phase	Preclinical
Structure Type	MOL
InChI Key	SPARUJQOIBYQHO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

334.5

MW (Da)

5.80

ALogP

HBA

HBD

37.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26O2
MW	334.46
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	0.57

Activity Summary

EC50 13 meas. best 8.7

Kd 6 meas. best 6.82

Ki 6 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	8.7	7.545	2.0	2
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	7.41	6.86	39.0	2
Retinoic acid receptor RXR-alpha CHEMBL2061	Ki	6.82	6.82	150.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Kd	6.82	6.82	150.0	1
Retinoic acid receptor RXR-beta CHEMBL1870	Ki	6.7	6.7	199.0	1
Retinoic acid receptor RXR-beta CHEMBL4047	Kd	6.7	6.7	199.0	1
Retinoic acid receptor gamma CHEMBL2003	EC50	6.58	6.58	266.0	2
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	6.57	6.45	270.0	3
Retinoic acid receptor RXR-gamma CHEMBL4402	Kd	6.54	6.54	290.0	1
Retinoic acid receptor RXR-gamma CHEMBL2004	Ki	6.54	6.54	290.0	1
Retinoic acid receptor beta CHEMBL2008	EC50	6.52	6.52	304.0	2
Retinoic acid receptor RXR-gamma CHEMBL4402	EC50	6.39	6.39	404.0	1
Retinoic acid receptor RXR-beta CHEMBL4047	EC50	6.31	6.31	486.0	1
Retinoic acid receptor gamma CHEMBL2003	Ki	6.05	6.05	887.0	1
Retinoic acid receptor gamma CHEMBL2003	Kd	6.05	6.05	887.0	1
Retinoic acid receptor beta CHEMBL2008	Ki	6.04	6.04	909.0	1
Retinoic acid receptor beta CHEMBL2008	Kd	6.04	6.04	909.0	1
Retinoic acid receptor alpha CHEMBL2055	Kd	6.03	6.03	944.0	1
Retinoic acid receptor alpha CHEMBL2055	Ki	6.03	6.03	944.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-gamma	EC50	=	2.0	nM	8.7	Effective concentrations against Retinoic acid receptor RXR-gamma	7650690
Retinoic acid receptor RXR-beta	EC50	=	39.0	nM	7.41	Effective concentrations against Retinoid X receptor RXR beta	7650690
Retinoic acid receptor RXR-alpha	Ki	=	150.0	nM	6.82	Inhibition of [3H]9-cis-RA binding to RXR alpha receptor	-
Retinoic acid receptor RXR-alpha	Kd	=	150.0	nM	6.82	Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX...	8071941
Retinoic acid receptor RXR-beta	Kd	=	199.0	nM	6.7	Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX...	8071941
Retinoic acid receptor RXR-beta	Ki	=	199.0	nM	6.7	Inhibition of [3H]9-cis-RA binding to RXR beta receptor	-
Retinoic acid receptor gamma	EC50	=	266.0	nM	6.58	Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR g...	-
Retinoic acid receptor gamma	EC50	=	266.0	nM	6.58	Effective concentration against retinoid receptor isoform (RAR gamma) expressed ...	8071941
Retinoic acid receptor RXR-alpha	EC50	=	270.0	nM	6.57	Effective concentration against Retinoic acid receptor RXR-alpha	7650690
Retinoic acid receptor RXR-gamma	Ki	=	290.0	nM	6.54	Inhibition of [3H]9-cis-RA binding to RXR gamma receptor	-
Retinoic acid receptor RXR-gamma	Kd	=	290.0	nM	6.54	Inhibition of [3H]9-cis-RA binding to baculovirus expressed retinoid receptor RX...	8071941
Retinoic acid receptor beta	EC50	=	304.0	nM	6.52	Effective concentration against retinoid receptor isoform (RAR beta) expressed i...	8071941
Retinoic acid receptor beta	EC50	=	304.0	nM	6.52	Transcriptional activation in CV-1 cells expressing retinoic acid receptor RAR b...	-
Retinoic acid receptor RXR-alpha	EC50	=	409.0	nM	6.39	Effective concentration against retinoid receptor isoform (RXR alpha) expressed ...	8071941
Retinoic acid receptor RXR-gamma	EC50	=	404.0	nM	6.39	Effective concentration against retinoid receptor isoform (RXR gamma) expressed ...	8071941
Retinoic acid receptor RXR-alpha	EC50	=	409.0	nM	6.39	Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alph...	-
Retinoic acid receptor RXR-gamma	EC50	=	404.0	nM	6.39	Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamm...	-
Retinoic acid receptor RXR-beta	EC50	=	486.0	nM	6.31	Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta	-
Retinoic acid receptor RXR-beta	EC50	=	486.0	nM	6.31	Effective concentration against retinoid receptor isoform (RXR beta) expressed i...	8071941
Retinoic acid receptor gamma	Kd	=	887.0	nM	6.05	Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isofo...	8071941

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor RXR-gamma	3
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor RXR-beta	3
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor RXR-alpha	3
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor gamma	3
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor beta	3
-	10.1016/S0960-894X(97)10079-8	Retinoic acid receptor alpha	3
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-alpha	2
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-gamma	2
8071941	10.1021/jm00044a014	Retinoic acid receptor RXR-beta	2
7650690	10.1021/jm00017a021	Retinoic acid receptor RXR-alpha	2
8071941	10.1021/jm00044a014	Retinoic acid receptor gamma	2
8071941	10.1021/jm00044a014	Retinoic acid receptor beta	2
8071941	10.1021/jm00044a014	Retinoic acid receptor alpha	2
7650690	10.1021/jm00017a021	Retinoic acid receptor RXR-gamma	1
7650690	10.1021/jm00017a021	Retinoic acid receptor gamma	1
7650690	10.1021/jm00017a021	Retinoic acid receptor RXR-beta	1
7650690	10.1021/jm00017a021	Retinoic acid receptor beta	1
7650690	10.1021/jm00017a021	Retinoic acid receptor alpha	1

Data from ChEMBL 36 via Core Engine