Compound Detail

CHEMBL1098850

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Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098850
Phase	Preclinical
Structure Type	MOL
InChI Key	APHRFSGOWKZUGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

6.61

ALogP

HBA

HBD

47.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.49

EC50 1 meas. best 6.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-beta CHEMBL4093	IC50	8.49	8.49	3.2	1
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	7.92	7.92	12.0	1
Oxysterols receptor LXR-beta CHEMBL4093	EC50	6.76	6.76	175.0	1

Parameter	Value	Units	Species
T1/2	0.45	hr	Rattus norvegicus
T1/2	0.5	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxysterols receptor LXR-beta	IC50	=	3.2	nM	8.49	Displacement of [3H]T0901317 from LXRbeta ligand binding domain	20382019
Oxysterols receptor LXR-alpha	IC50	=	12.0	nM	7.92	Displacement of [3H]T0901317 from LXRalpha ligand binding domain	20382019
Oxysterols receptor LXR-beta	EC50	=	175.0	nM	6.76	Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cell...	20382019

PubMed	DOI	Target Context	# Activities
20382019	10.1016/j.bmcl.2010.03.031	Oxysterols receptor LXR-beta	3
20382019	10.1016/j.bmcl.2010.03.031	Liver microsomes	2
20382019	10.1016/j.bmcl.2010.03.031	Oxysterols receptor LXR-alpha	1

Data from ChEMBL 36 via Core Engine