Compound Detail

CHEMBL3218917

Enter ChEMBL ID:

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

CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3218917
Phase	Preclinical
Structure Type	MOL
InChI Key	LTFVNEZXOPUABB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.4

MW (Da)

4.33

ALogP

HBA

HBD

43.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.0

EC50 1 meas. best 5.82

Ki 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	6.0	5.91	1000.0	2
Nuclear receptor ROR-gamma CHEMBL1741186	Ki	6.0	6.0	1000.0	1
Nuclear receptor ROR-gamma CHEMBL1741186	EC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	IC50	=	1000.0	nM	6.0	Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay	24502334
Nuclear receptor ROR-gamma	Ki	=	1000.0	nM	6.0	Displacement of [3H]T0901317 from GST-tagged ROR gamma ligand binding domain (un...	-
Nuclear receptor ROR-gamma	EC50	=	1500.0	nM	5.82	Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed...	24502334
Nuclear receptor ROR-gamma	IC50	=	1500.0	nM	5.82	Inhibition of GAL4-fused ROR gamma (unknown origin) expressed in HEK293T cells a...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00005B	Nuclear receptor ROR-gamma	3
24502334	10.1021/jm401901d	Nuclear receptor ROR-gamma	2
-	10.1039/C3MD00005B	Oxysterols receptor LXR-alpha	1

Data from ChEMBL 36 via Core Engine