Compound Detail

CHEMBL3325741

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Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3325741
Phase	Preclinical
Structure Type	MOL
InChI Key	IGBFRJGBHUMYIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.8

MW (Da)

6.80

ALogP

HBA

HBD

50.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 7.75

IC50 2 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	Kd	7.75	7.75	18.0	2
Unchecked CHEMBL612545	Kd	7.75	7.75	18.0	1
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	6.46	6.46	350.0	1
T-cell CHEMBL614309	IC50	6.23	6.23	590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	Kd	=	18.0	nM	7.75	Binding affinity to human wild type RORgammat ligand binding domain expressed in...	25147600
Nuclear receptor ROR-gamma	Kd	=	18.0	nM	7.75	ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos...	-
Unchecked	Kd	=	18.0	nM	7.75	ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos...	-
Nuclear receptor ROR-gamma	IC50	=	350.0	nM	6.46	Modulator activity at GAL4-tagged human RORgammat ligand binding domain expresse...	25147600
T-cell	IC50	=	590.0	nM	6.23	Inhibition of IL17 production in human CD4-positive T cells incubated for 3 days	25147600

PubMed	DOI	Target Context	# Activities
25147600	10.1021/ml500219t	Nuclear receptor ROR-gamma	3
25147600	10.1021/ml500219t	T-cell	1

Data from ChEMBL 36 via Core Engine