Compound Detail

CHEMBL89331

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CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89331
Phase	Preclinical
Structure Type	MOL
InChI Key	PBTJHWPJNWIKLF-QCBIDBMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.5

MW (Da)

6.04

ALogP

HBA

HBD

37.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H32O2
MW	352.52
Aromatic Rings	1
Heavy Atoms	26
NP-Likeness	1.31

Activity Summary

EC50 6 meas. best 8.22

Kd 6 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	Kd	8.7	8.7	2.0	1
Retinoic acid receptor RXR-beta CHEMBL4047	EC50	8.22	8.22	6.0	1
Retinoic acid receptor RXR-beta CHEMBL4047	Kd	8.22	8.22	6.0	1
Retinoic acid receptor RXR-gamma CHEMBL2004	Kd	8.1	8.1	8.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	7.89	7.89	13.0	1
Retinoic acid receptor RXR-gamma CHEMBL4402	EC50	7.85	7.85	14.0	1
Retinoic acid receptor beta CHEMBL2008	EC50	7.77	7.77	17.0	1
Retinoic acid receptor gamma CHEMBL2003	EC50	7.62	7.62	24.0	1
Retinoic acid receptor alpha CHEMBL2055	EC50	7.23	7.23	59.0	1
Retinoic acid receptor beta CHEMBL2008	Kd	6.33	6.33	463.0	1
Retinoic acid receptor gamma CHEMBL2003	Kd	6.26	6.26	552.0	1
Retinoic acid receptor alpha CHEMBL2055	Kd	6.19	6.19	644.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	Kd	=	2.0	nM	8.7	Inhibition of [3H]9-cis-RA binding to human Retinoid X receptor RXR alpha	12482435
Retinoic acid receptor RXR-beta	EC50	=	6.0	nM	8.22	Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RX...	12482435
Retinoic acid receptor RXR-beta	Kd	=	6.0	nM	8.22	Inhibition of [3H]9-cis-RA binding to mouse Retinoid X receptor RXR beta	12482435
Retinoic acid receptor RXR-gamma	Kd	=	8.0	nM	8.1	Inhibition of [3H]-9-cis-RA binding to human Retinoid X receptor RXR gamma	12482435
Retinoic acid receptor RXR-alpha	EC50	=	13.0	nM	7.89	Transcriptional activation assay in CV-1 cells expressing human retinoid X recep...	12482435
Retinoic acid receptor RXR-gamma	EC50	=	14.0	nM	7.85	Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RX...	12482435
Retinoic acid receptor beta	EC50	=	17.0	nM	7.77	Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor...	12482435
Retinoic acid receptor gamma	EC50	=	24.0	nM	7.62	Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor...	12482435
Retinoic acid receptor alpha	EC50	=	59.0	nM	7.23	Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor...	12482435
Retinoic acid receptor beta	Kd	=	463.0	nM	6.33	Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR beta	12482435
Retinoic acid receptor gamma	Kd	=	552.0	nM	6.26	Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR gamma	12482435
Retinoic acid receptor alpha	Kd	=	644.0	nM	6.19	Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha	12482435

Literature References

PubMed	DOI	Target Context	# Activities
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor alpha	2
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor beta	2
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor gamma	2
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor RXR-alpha	2
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor RXR-beta	2
12482435	10.1016/s0960-894x(02)00924-1	Retinoic acid receptor RXR-gamma	2

Data from ChEMBL 36 via Core Engine