Compound Detail

CHEMBL3781132

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CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCC[C@]31c1ccc(C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781132
Phase	Preclinical
Structure Type	MOL
InChI Key	PLLRIXHLFVZTMU-GJZUVCINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

5.96

ALogP

HBA

HBD

46.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	8.2	7.9	6.3	2
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha CHEMBL3885613	EC50	7.9	7.9	12.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	EC50	=	6.31	nM	8.2	Agonist activity at histidine-tagged ligand binding domain of human RXRalpha exp...	26820900
Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha	EC50	=	12.59	nM	7.9	Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origi...	26820900
Retinoic acid receptor RXR-alpha	EC50	=	25.12	nM	7.6	Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown o...	26820900

PubMed	DOI	Target Context	# Activities
26820900	10.1021/acs.jmedchem.5b01702	Retinoic acid receptor RXR-alpha	4
26820900	10.1021/acs.jmedchem.5b01702	Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha	2
26820900	10.1021/acs.jmedchem.5b01702	Unchecked	1

Data from ChEMBL 36 via Core Engine