Compound Detail

CHEMBL4641138

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CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641138
Phase	Preclinical
Structure Type	MOL
InChI Key	UHGQXGAUHHFUOQ-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

586.6

MW (Da)

6.50

ALogP

HBA

HBD

96.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.89

Kd 2 meas. best 9.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1741186	Kd	9.57	9.57	0.3	1
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	7.89	7.245	12.8	2
Cytochrome P450 2C8 CHEMBL3721	IC50	5.75	5.75	1800.0	1
Nuclear receptor ROR-beta CHEMBL3091268	IC50	5.68	5.68	2070.0	1
Nuclear receptor ROR-gamma CHEMBL1293231	IC50	5.6	5.6	2500.0	1
Nuclear receptor ROR-beta CHEMBL3091268	Kd	5.58	5.58	2612.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.2	5.2	6300.0	1

Parameter	Value	Units	Species
AUC	32700.0	ng.hr.mL-1	Rattus norvegicus
AUC	4710000.0	ng.hr.mL-1	Rattus norvegicus
AUC	1790000.0	ng.hr.mL-1	Rattus norvegicus
CL	2.9	mL.min-1.kg-1	Rattus norvegicus
Cmax	3800.0	nM	Rattus norvegicus
Cmax	516518.36	nM	Rattus norvegicus
Cmax	257406.84	nM	Rattus norvegicus
F	112.0	%	Rattus norvegicus
T1/2	7.6	hr	Rattus norvegicus
T1/2	3.0	hr	Homo sapiens
T1/2	3.0	hr	Rattus norvegicus
Vd	1.7	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	Kd	=	0.27	nM	9.57	Binding affinity to RORgammat (unknown origin) assessed as dissociation constant...	32334912
Nuclear receptor ROR-gamma	IC50	=	12.8	nM	7.89	Binding affinity to recombinant human RORgammat transfected in human HEK293T cel...	32334912
Nuclear receptor ROR-gamma	IC50	=	250.0	nM	6.6	Inverse agonist activity at RORgammat in human whole blood assessed as reduction...	32334912
Cytochrome P450 2C8	IC50	=	1800.0	nM	5.75	Inhibition of CYP2C8 (unknown origin)	32334912
Nuclear receptor ROR-beta	IC50	=	2070.0	nM	5.68	Binding affinity to recombinant human RORbeta transfected in human HEK293T cells...	32334912
Nuclear receptor ROR-gamma	IC50	=	2500.0	nM	5.6	Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction...	32334912
Nuclear receptor ROR-beta	Kd	=	2612.0	nM	5.58	Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b...	32334912
Cytochrome P450 2C9	IC50	=	6300.0	nM	5.2	Inhibition of CYP2C9 (unknown origin)	32334912

PubMed	DOI	Target Context	# Activities
32334912	10.1016/j.bmcl.2020.127174	ADMET	21
32334912	10.1016/j.bmcl.2020.127174	Nuclear receptor ROR-gamma	10
32334912	10.1016/j.bmcl.2020.127174	No relevant target	2
32334912	10.1016/j.bmcl.2020.127174	Nuclear receptor subfamily 1 group I member 2	2
32334912	10.1016/j.bmcl.2020.127174	Nuclear receptor ROR-beta	2
32334912	10.1016/j.bmcl.2020.127174	Cytochrome P450 3A4	2
32334912	10.1016/j.bmcl.2020.127174	Cytochrome P450 2C9	1
32334912	10.1016/j.bmcl.2020.127174	Cytochrome P450 2C8	1

Data from ChEMBL 36 via Core Engine