Compound Detail

CHEMBL457977

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Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457977
Phase	Preclinical
Structure Type	MOL
InChI Key	NHSFDMDEDPAKNH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.3

MW (Da)

6.05

ALogP

HBA

HBD

17.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.26

IC50 4 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxysterols receptor LXR-beta CHEMBL4093	IC50	7.48	7.48	33.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	IC50	6.61	6.61	248.0	1
THP-1 CHEMBL614245	EC50	6.26	6.26	549.0	2
HepG2 CHEMBL395	EC50	6.0	5.955	998.0	2
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	IC50	5.67	5.67	2160.0	1
Oxysterols receptor LXR-beta CHEMBL4093	EC50	5.38	5.38	4150.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	5.21	5.21	6100.0	1
Glucocorticoid receptor CHEMBL2034	IC50	5.14	5.14	7200.0	1

Parameter	Value	Units	Species
AUC	3101.0	ng.hr.mL-1	Mus musculus
CL	57.0	mL.min-1.kg-1	Mus musculus
Cmax	1630.01	nM	Mus musculus
F	106.0	%	Mus musculus
T1/2	7.9	hr	Mus musculus
T1/2	5.8	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxysterols receptor LXR-beta	IC50	=	33.0	nM	7.48	Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri...	18973288
Oxysterols receptor LXR-alpha	IC50	=	248.0	nM	6.61	Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher...	18973288
THP-1	EC50	=	551.0	nM	6.26	Effect on ABCA1 gene expression in human differentiated THP1 cells	18973288
THP-1	EC50	=	549.0	nM	6.26	Stimulation of [3H]cholesterol efflux in human THP1 foam cells loaded with ac-LD...	18973288
HepG2	EC50	=	998.0	nM	6.0	Effect on triglyceride accumulation in human HepG2 cells	18973288
HepG2	EC50	=	1222.0	nM	5.91	Effect on SREBP1c gene expression in human HepG2 cells	18973288
Nuclear receptor subfamily 1 group I member 2	IC50	=	2160.0	nM	5.67	Displacement of radiolabeled TO901317 from human PXR by scintillation proximity ...	18973288
Oxysterols receptor LXR-beta	EC50	=	4150.0	nM	5.38	Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH...	18973288
Oxysterols receptor LXR-alpha	EC50	=	6100.0	nM	5.21	Agonist activity at human recombinant LXRalpha ligand binding domain in human Hu...	18973288
Glucocorticoid receptor	IC50	=	7200.0	nM	5.14	Displacement of radiolabeled Dexamethasone from human glucocorticoid receptor by...	18973288

PubMed	DOI	Target Context	# Activities
18973288	10.1021/jm800799q	Syrian golden hamster	14
18973288	10.1021/jm800799q	Mus musculus	13
18973288	10.1021/jm800799q	HepG2	4
18973288	10.1021/jm800799q	THP-1	4
18973288	10.1021/jm800799q	Oxysterols receptor LXR-beta	3
18973288	10.1021/jm800799q	Oxysterols receptor LXR-alpha	3
18973288	10.1021/jm800799q	Peroxisome proliferator-activated receptor delta	1
18973288	10.1021/jm800799q	Bile acid receptor	1
18973288	10.1021/jm800799q	Estrogen receptor beta	1
18973288	10.1021/jm800799q	Thyroid hormone receptor alpha	1
18973288	10.1021/jm800799q	Estrogen receptor	1
18973288	10.1021/jm800799q	Thyroid hormone receptor beta	1
18973288	10.1021/jm800799q	Nuclear receptor subfamily 1 group I member 2	1
18973288	10.1021/jm800799q	Retinoid X receptor	1
18973288	10.1021/jm800799q	Glucocorticoid receptor	1
18973288	10.1021/jm800799q	Mineralocorticoid receptor	1
18973288	10.1021/jm800799q	Androgen receptor	1
18973288	10.1021/jm800799q	Progesterone receptor	1
18973288	10.1021/jm800799q	Peroxisome proliferator-activated receptor gamma	1
18973288	10.1021/jm800799q	Peroxisome proliferator-activated receptor alpha	1

Data from ChEMBL 36 via Core Engine