Compound Detail

CHEMBL284937

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CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL284937
Phase	Preclinical
Structure Type	MOL
InChI Key	JVJDJWBKWUKBOF-SAPNQHFASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

376.5

MW (Da)

6.86

ALogP

HBA

HBD

37.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H32O2
MW	376.54
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	0.22

Activity Summary

EC50 9 meas. best 7.64

IC50 6 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-gamma CHEMBL2004	IC50	8.0	8.0	10.0	1
Retinoic acid receptor gamma CHEMBL2003	EC50	7.64	7.175	23.0	2
Retinoic acid receptor RXR-beta CHEMBL1870	IC50	7.3	7.3	50.0	1
Retinoic acid receptor beta CHEMBL2008	IC50	7.12	7.12	75.0	1
Retinoic acid receptor alpha CHEMBL2055	IC50	7.0	7.0	100.0	1
Retinoic acid receptor gamma CHEMBL2003	IC50	6.6	6.6	250.0	1
Retinoic acid receptor beta CHEMBL2008	EC50	6.51	6.265	310.0	2
Retinoic acid receptor RXR-alpha CHEMBL2061	IC50	6.5	6.5	320.0	1
Retinoic acid receptor alpha CHEMBL2055	EC50	5.77	5.77	1700.0	1
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	5.7	5.7	2000.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	5.65	5.595	2220.0	2
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	5.58	5.58	2600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-gamma	IC50	=	10.0	nM	8.0	Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retin...	8308867
Retinoic acid receptor gamma	EC50	=	23.0	nM	7.64	Binding affinity against retinoic Acid gamma receptors co-transfected into CV-1 ...	8308867
Retinoic acid receptor RXR-beta	IC50	=	50.0	nM	7.3	Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retino...	8308867
Retinoic acid receptor beta	IC50	=	75.0	nM	7.12	Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic...	8308867
Retinoic acid receptor alpha	IC50	=	100.0	nM	7.0	Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoi...	8308867
Retinoic acid receptor gamma	EC50	=	195.0	nM	6.71	Transcriptional activation for RAR gamma receptor	-
Retinoic acid receptor gamma	IC50	=	250.0	nM	6.6	Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoi...	8308867
Retinoic acid receptor beta	EC50	=	310.0	nM	6.51	Binding affinity against retinoic Acid beta receptors co-transfected into CV-1 c...	8308867
Retinoic acid receptor RXR-alpha	IC50	=	320.0	nM	6.5	Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retin...	8308867
Retinoic acid receptor beta	EC50	=	961.0	nM	6.02	Transcriptional activation for RAR beta receptor	-
Retinoic acid receptor alpha	EC50	=	1700.0	nM	5.77	Binding affinity against retinoic Acid alpha receptors co-transfected into CV-1 ...	8308867
Retinoic acid receptor RXR-beta	EC50	=	2000.0	nM	5.7	Binding affinity against retinoic Acid X beta receptors co-transfected into CV-1...	8308867
Retinoic acid receptor RXR-alpha	EC50	=	2220.0	nM	5.65	Transcriptional activation for RXR alpha receptor	-
Retinoic acid receptor RXR-gamma	EC50	=	2600.0	nM	5.58	Binding affinity against retinoic Acid X gamma receptors co-transfected into CV-...	8308867
Retinoic acid receptor RXR-alpha	EC50	=	2900.0	nM	5.54	Binding affinity against retinoic Acid X alpha receptors co-transfected into CV-...	8308867

Literature References

PubMed	DOI	Target Context	# Activities
8308867	10.1021/jm00029a013	Retinoic acid receptor alpha	2
8308867	10.1021/jm00029a013	Retinoic acid receptor beta	2
8308867	10.1021/jm00029a013	Retinoic acid receptor gamma	2
8308867	10.1021/jm00029a013	Retinoic acid receptor RXR-alpha	2
8308867	10.1021/jm00029a013	Retinoic acid receptor RXR-beta	2
8308867	10.1021/jm00029a013	Retinoic acid receptor RXR-gamma	2
-	10.1016/S0960-894X(01)80511-4	Retinoic acid receptor alpha	1
-	10.1016/S0960-894X(01)80511-4	Retinoic acid receptor beta	1
-	10.1016/S0960-894X(01)80511-4	Retinoic acid receptor gamma	1
-	10.1016/S0960-894X(01)80511-4	Retinoic acid receptor RXR-alpha	1

Data from ChEMBL 36 via Core Engine