Compound Detail

CHEMBL595344

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CC(C)S(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595344
Phase	Preclinical
Structure Type	MOL
InChI Key	MOQUFKNADUILIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

6.90

ALogP

HBA

HBD

56.3

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.66

IC50 2 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	8.62	8.62	2.4	1
Oxysterols receptor LXR-beta CHEMBL4093	IC50	8.4	8.4	4.0	1
J774.A1 CHEMBL614040	EC50	7.66	7.66	22.0	1
Liver X receptor CHEMBL3706564	EC50	6.52	6.52	299.0	1

Parameter	Value	Units	Species
T1/2	0.2	hr	Rattus norvegicus
T1/2	0.3	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxysterols receptor LXR-alpha	IC50	=	2.4	nM	8.62	Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD	19932617
Oxysterols receptor LXR-beta	IC50	=	4.0	nM	8.4	Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD	19932617
J774.A1	EC50	=	22.0	nM	7.66	Induction of ABCA1 mRNA expression in mouse J774A1 cells	19932617
Liver X receptor	EC50	=	299.0	nM	6.52	Agonist activity at human recombinant LXR-LBD by Gal4beta transactivation assay	19932617

PubMed	DOI	Target Context	# Activities
19932617	10.1016/j.bmcl.2009.10.132	Liver microsomes	2
19932617	10.1016/j.bmcl.2009.10.132	J774.A1	2
19932617	10.1016/j.bmcl.2009.10.132	Liver X receptor	2
19932617	10.1016/j.bmcl.2009.10.132	Oxysterols receptor LXR-beta	1
19932617	10.1016/j.bmcl.2009.10.132	Oxysterols receptor LXR-alpha	1

Data from ChEMBL 36 via Core Engine