Compound Detail

CHEMBL4212995

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=S(=O)(c1ccc(F)cc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212995
Phase	Preclinical
Structure Type	MOL
InChI Key	REOZCXVKAAJOFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.3

MW (Da)

3.73

ALogP

HBA

HBD

66.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	EC50	6.69	6.69	203.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	6.58	6.58	265.0	1
Oxysterols receptor LXR-beta CHEMBL4093	EC50	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	EC50	=	203.0	nM	6.69	Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex...	29233651
Oxysterols receptor LXR-alpha	EC50	=	265.0	nM	6.58	Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e...	29233651
Oxysterols receptor LXR-beta	EC50	=	340.0	nM	6.47	Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation ex...	29233651

PubMed	DOI	Target Context	# Activities
29233651	10.1016/j.bmcl.2017.12.006	Nuclear receptor subfamily 1 group I member 2	2
29233651	10.1016/j.bmcl.2017.12.006	Oxysterols receptor LXR-alpha	2
29233651	10.1016/j.bmcl.2017.12.006	Oxysterols receptor LXR-beta	2
29233651	10.1016/j.bmcl.2017.12.006	Nuclear receptor ROR-gamma	1

Data from ChEMBL 36 via Core Engine