Compound Detail

CHEMBL4173918

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Cc1c2c(n(-c3ccc(CCCC(=O)O)cc3)c1C)CCC(F)(F)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173918
Phase	Preclinical
Structure Type	MOL
InChI Key	KHIVNFYDMJKXOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

4.63

ALogP

HBA

HBD

42.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	5.66	5.66	2200.0	1
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	5.6	5.6	2500.0	1
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	5.04	5.04	9100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-beta	EC50	=	2200.0	nM	5.66	Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after...	29901398
Retinoic acid receptor RXR-gamma	EC50	=	2500.0	nM	5.6	Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells afte...	29901398
Retinoic acid receptor RXR-alpha	EC50	=	9100.0	nM	5.04	Transactivation of human Gal4-fused RXRalpha 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