Compound Detail

CHEMBL1093499

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Cc1nc2c(Cl)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1093499
Phase	Preclinical
Structure Type	MOL
InChI Key	MVLVWBZCSDBJRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

5.33

ALogP

HBA

HBD

59.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.54

IC50 2 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-beta CHEMBL4093	IC50	7.47	7.47	34.0	1
THP-1 CHEMBL614245	EC50	6.54	6.54	290.0	1
HepG2 CHEMBL395	EC50	6.42	6.42	380.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	6.13	6.13	734.0	1
Oxysterols receptor LXR-beta CHEMBL4093	EC50	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxysterols receptor LXR-beta	IC50	=	34.0	nM	7.47	Displacement of [3H]T0901317 from human LXRbeta ligand binding domain	20350005
THP-1	EC50	=	290.0	nM	6.54	Induction of ABCA1 expression in human THP1 cells	20350005
HepG2	EC50	=	380.0	nM	6.42	Induction of [3H]cholesterol efflux in human HepG2 cells loaded with ac-LDL asse...	20350005
Oxysterols receptor LXR-alpha	IC50	=	734.0	nM	6.13	Displacement of [3H]T0901317 from human LXRalpha ligand binding domain	20350005
Oxysterols receptor LXR-beta	EC50	=	860.0	nM	6.07	Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH...	20350005

PubMed	DOI	Target Context	# Activities
20350005	10.1021/jm100034x	Oxysterols receptor LXR-alpha	3
20350005	10.1021/jm100034x	Oxysterols receptor LXR-beta	2
20350005	10.1021/jm100034x	THP-1	2
20350005	10.1021/jm100034x	HepG2	2
20350005	10.1021/jm100034x	Liver microsomes	1

Data from ChEMBL 36 via Core Engine