Compound Detail

CHEMBL44478

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CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL44478
Phase	Preclinical
Structure Type	MOL
InChI Key	SHGAZHPCJJPHSC-WBBXYVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

5.60

ALogP

HBA

HBD

37.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 8 meas. best 8.48

IC50 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor beta CHEMBL2008	EC50	8.48	8.48	3.3	1
Retinoic acid receptor gamma CHEMBL2003	EC50	8.22	8.22	6.0	1
Retinoic acid receptor beta CHEMBL3266	IC50	8.1	8.1	8.0	1
Retinoic acid receptor gamma CHEMBL4177	EC50	8.0	8.0	10.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	7.89	7.89	13.0	1
Retinoic acid receptor alpha CHEMBL2792	EC50	7.75	7.75	18.0	1
Retinoic acid receptor RXR-alpha CHEMBL3084	EC50	7.57	7.57	27.0	1
Retinoic acid receptor beta CHEMBL3266	EC50	7.57	7.57	27.0	1
Retinoic acid receptor alpha CHEMBL2792	IC50	7.51	7.51	31.0	1
Retinoic acid receptor gamma CHEMBL4177	IC50	7.22	7.22	60.0	1
Retinoic acid receptor RXR-alpha CHEMBL3084	IC50	7.09	7.09	82.0	1
Retinoic acid receptor alpha CHEMBL2055	EC50	6.99	6.99	102.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor beta	EC50	=	3.3	nM	8.48	Transcriptional activation of retinoic acid receptor RAR beta	-
Retinoic acid receptor gamma	EC50	=	6.0	nM	8.22	Transcriptional activation of retinoic acid receptor RAR gamma	-
Retinoic acid receptor beta	IC50	=	8.0	nM	8.1	Inhibition of binding to retinoid A receptor RAR beta	9572893
Retinoic acid receptor gamma	EC50	=	10.0	nM	8.0	Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR gamm...	9572893
Retinoic acid receptor RXR-alpha	EC50	=	13.0	nM	7.89	Transcriptional activation of retinoid X receptor RXR alpha	-
Retinoic acid receptor alpha	EC50	=	18.0	nM	7.75	Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR alph...	9572893
Retinoic acid receptor beta	EC50	=	27.0	nM	7.57	Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta	9572893
Retinoic acid receptor RXR-alpha	EC50	=	27.0	nM	7.57	Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alph...	9572893
Retinoic acid receptor alpha	IC50	=	31.0	nM	7.51	Inhibition of binding to retinoid A receptor RAR alpha	9572893
Retinoic acid receptor gamma	IC50	=	60.0	nM	7.22	Inhibition of binding to retinoid A receptor RAR gamma	9572893
Retinoic acid receptor RXR-alpha	IC50	=	82.0	nM	7.09	Inhibition of binding to retinoid X receptor RXR alpha	9572893
Retinoic acid receptor alpha	EC50	=	102.0	nM	6.99	Transcriptional activation of retinoic acid receptor RAR alpha	-

PubMed	DOI	Target Context	# Activities
9572893	10.1021/jm970635h	NON-PROTEIN TARGET	6
9572893	10.1021/jm970635h	Retinoic acid receptor alpha	2
9572893	10.1021/jm970635h	Retinoic acid receptor beta	2
9572893	10.1021/jm970635h	Retinoic acid receptor gamma	2
9572893	10.1021/jm970635h	Retinoic acid receptor RXR-alpha	2
9572893	10.1021/jm970635h	Unchecked	2
-	10.1016/0960-894X(95)00065-2	Retinoic acid receptor alpha	1
-	10.1016/0960-894X(95)00065-2	Retinoic acid receptor beta	1
-	10.1016/0960-894X(95)00065-2	Retinoic acid receptor gamma	1
-	10.1016/0960-894X(95)00065-2	Retinoic acid receptor RXR-alpha	1
9572893	10.1021/jm970635h	HL-60	1
9572893	10.1021/jm970635h	NB-4	1

Data from ChEMBL 36 via Core Engine