Compound Detail

CHEMBL606143

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Cc1nc2c(Cl)cccc2n1-c1cc(Oc2cccc(S(C)(=O)=O)c2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL606143
Phase	Preclinical
Structure Type	MOL
InChI Key	RUVMVDAIZHYFPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.3

MW (Da)

5.84

ALogP

HBA

HBD

61.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.3

IC50 2 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	8.43	8.43	3.7	1
Oxysterols receptor LXR-beta CHEMBL4093	IC50	7.85	7.85	14.0	1
HepG2 CHEMBL395	EC50	7.3	7.3	50.0	1
THP-1 CHEMBL614245	EC50	6.81	6.81	154.0	1

Parameter	Value	Units	Species
T1/2	0.4333	hr	Mus musculus
t1/2	-	-	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-alpha	IC50	=	3.7	nM	8.43	Displacement of [3H]T0901317 from human recombinant LXRalpha LBD	20006495
Oxysterols receptor LXR-beta	IC50	=	14.0	nM	7.85	Displacement of [3H]T0901317 from human recombinant LXRbeta LBD	20006495
HepG2	EC50	=	50.0	nM	7.3	Increase in cellular triglyceride level in human HepG2 cells	20006495
THP-1	EC50	=	154.0	nM	6.81	Induction of ABCA1 mRNA upregulation in human THP1 cells	20006495

PubMed	DOI	Target Context	# Activities
20006495	10.1016/j.bmcl.2009.11.099	THP-1	2
20006495	10.1016/j.bmcl.2009.11.099	HepG2	2
20006495	10.1016/j.bmcl.2009.11.099	Liver microsomes	2
20006495	10.1016/j.bmcl.2009.11.099	Oxysterols receptor LXR-alpha	1
20006495	10.1016/j.bmcl.2009.11.099	Oxysterols receptor LXR-beta	1
20006495	10.1016/j.bmcl.2009.11.099	Liver X receptor (LXR alpha AND LXR beta)	1
20006495	10.1016/j.bmcl.2009.11.099	ADMET	1

Data from ChEMBL 36 via Core Engine