Compound Detail

CHEMBL69091

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CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL69091
Phase	Preclinical
Structure Type	MOL
InChI Key	BOOOLEGQBVUTKC-YWRSBGDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.5

MW (Da)

5.90

ALogP

HBA

HBD

37.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C24H32O2
MW	352.52
Aromatic Rings	1
Heavy Atoms	26
NP-Likeness	1.35

Activity Summary

Kd 13 meas. best 8.82

EC50 5 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	9.0	9.0	1.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	8.82	8.82	1.5	1
Retinoic acid receptor RXR-alpha CHEMBL2061	Kd	8.82	8.82	1.5	2
Retinoic acid receptor RXR-gamma CHEMBL2004	Kd	8.74	8.74	1.8	2
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	8.7	8.7	2.0	1
Retinoic acid receptor RXR-beta CHEMBL1870	Kd	8.6	8.6	2.5	2
Retinoic acid receptor gamma CHEMBL2003	EC50	6.7	6.7	200.0	1
Retinoic acid receptor beta CHEMBL2008	EC50	6.47	6.47	340.0	1
Retinoic acid receptor alpha CHEMBL2055	Kd	6.25	5.43	556.0	3
Retinoic acid receptor gamma CHEMBL2003	Kd	4.8	4.8	15900.0	2
Retinoic acid receptor beta CHEMBL2008	Kd	4.69	4.69	20472.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-gamma	EC50	=	1.0	nM	9.0	Compound was tested for functional activity in CV-1 cells transfected with an ex...	-
Retinoic acid receptor RXR-alpha	EC50	=	1.5	nM	8.82	Compound was tested for functional activity in CV-1 cells transfected with an ex...	-
Retinoic acid receptor RXR-alpha	Kd	=	1.5	nM	8.82	Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ...	11428923
Retinoic acid receptor RXR-alpha	Kd	=	1.5	nM	8.82	Compound was tested for binding affinity against retinoid X receptor using 5 nM ...	-
Retinoic acid receptor RXR-gamma	Kd	=	1.8	nM	8.74	Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ...	11428923
Retinoic acid receptor RXR-gamma	Kd	=	1.8	nM	8.74	Compound was tested for binding affinity against retinoid X receptor using 5 nM ...	-
Retinoic acid receptor RXR-beta	EC50	=	2.0	nM	8.7	Compound was tested for functional activity in CV-1 cells transfected with an ex...	-
Retinoic acid receptor RXR-beta	Kd	=	2.5	nM	8.6	Inhibition of [3H]9-cis-retinoic acid binding to baculovirus expressed retinoic ...	11428923
Retinoic acid receptor RXR-beta	Kd	=	2.5	nM	8.6	Compound was tested for binding affinity against retinoid X receptor using 5 nM ...	-
Retinoic acid receptor gamma	EC50	=	200.0	nM	6.7	Compound was tested for functional activity in CV-1 cells transfected with an ex...	-
Retinoic acid receptor beta	EC50	=	340.0	nM	6.47	Compound was tested for functional activity in CV-1 cells transfected with an ex...	-
Retinoic acid receptor alpha	Kd	=	556.0	nM	6.25	Compound was tested for binding affinity against retinoic acid receptor using 5 ...	-
Retinoic acid receptor alpha	Kd	=	9500.0	nM	5.02	Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor R...	11428923
Retinoic acid receptor alpha	Kd	=	9530.0	nM	5.02	Compound was tested for binding affinity against retinoic acid receptor using 5 ...	-
Retinoic acid receptor gamma	Kd	=	15900.0	nM	4.8	Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor R...	11428923
Retinoic acid receptor gamma	Kd	=	15942.0	nM	4.8	Compound was tested for binding affinity against retinoic acid receptor using 5 ...	-
Retinoic acid receptor beta	Kd	=	20500.0	nM	4.69	Inhibition of [3H]ATRA binding to baculovirus expressed retinoic acid receptor R...	11428923
Retinoic acid receptor beta	Kd	=	20472.0	nM	4.69	Compound was tested for binding affinity against retinoic acid receptor using 5 ...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor alpha	4
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor beta	4
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor gamma	4
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor RXR-alpha	4
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor RXR-beta	4
-	10.1016/0960-894X(95)00588-K	Retinoic acid receptor RXR-gamma	4
11428923	10.1021/jm0100584	Retinoic acid receptor alpha	1
11428923	10.1021/jm0100584	Retinoic acid receptor beta	1
11428923	10.1021/jm0100584	Retinoic acid receptor gamma	1
11428923	10.1021/jm0100584	Retinoic acid receptor RXR-alpha	1
11428923	10.1021/jm0100584	Retinoic acid receptor RXR-beta	1
11428923	10.1021/jm0100584	Retinoic acid receptor RXR-gamma	1

Data from ChEMBL 36 via Core Engine