Compound Detail

CHEMBL4174952

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Cc1ccc(-n2c(C)c(C)c3c2CCC(F)(F)C3)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4174952
Phase	Preclinical
Structure Type	MOL
InChI Key	WEIJTELXCMSLSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

4.23

ALogP

HBA

HBD

25.2

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	4.86	4.86	13900.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	4.63	4.63	23600.0	1
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	4.57	4.57	27200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-beta	EC50	=	13900.0	nM	4.86	Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after...	29901398
Retinoic acid receptor RXR-alpha	EC50	=	23600.0	nM	4.63	Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells afte...	29901398
Retinoic acid receptor RXR-gamma	EC50	=	27200.0	nM	4.57	Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells afte...	29901398

PubMed	DOI	Target Context	# Activities
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-alpha	2
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-beta	2
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-gamma	2

Data from ChEMBL 36 via Core Engine