Compound Detail

CHEMBL3314016

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3314016
Phase	Preclinical
Structure Type	MOL
InChI Key	CBYGRUDVWLATGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.9

MW (Da)

5.88

ALogP

HBA

HBD

72.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.5

EC50 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	EC50	9.0	9.0	1.0	1
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	8.5	8.5	3.2	1
Unchecked CHEMBL612545	IC50	7.1	7.1	79.4	1

Parameter	Value	Units	Species
CL	11.6	mL.min-1.kg-1	Mus musculus
Cmax	407.09	nM	Mus musculus
F	102.0	%	Mus musculus
T1/2	4.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	EC50	=	1.0	nM	9.0	Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 pro...	24502334
Nuclear receptor ROR-gamma	IC50	=	3.162	nM	8.5	Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induc...	26191367
Unchecked	IC50	=	79.43	nM	7.1	Inhibition of Th17 cell differentiation in mouse CD4-positive T cells incubated ...	26191367

PubMed	DOI	Target Context	# Activities
26191367	10.1021/acsmedchemlett.5b00122	Mus musculus	6
26191367	10.1021/acsmedchemlett.5b00122	Nuclear receptor ROR-gamma	2
24502334	10.1021/jm401901d	Nuclear receptor ROR-gamma	1
26191367	10.1021/acsmedchemlett.5b00122	Unchecked	1

Data from ChEMBL 36 via Core Engine