Compound Detail

CHEMBL4871326

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C[C@H]1C[C@H](C(=O)O)CC[C@H]1NN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871326
Phase	Preclinical
Structure Type	MOL
InChI Key	MUHYHLFUAPFACM-FIHPKFJVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

654.6

MW (Da)

6.20

ALogP

HBA

HBD

86.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.8

EC50 3 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor ROR-gamma CHEMBL1293231	EC50	7.96	7.96	11.0	1
Nuclear receptor ROR-gamma CHEMBL1741186	EC50	7.92	7.77	12.0	2
Cytochrome P450 2C8 CHEMBL3721	IC50	4.8	4.8	16000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.7	4.7	20000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.7	4.7	20000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.7	4.7	20000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.7	4.7	20000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.7	4.7	20000.0	1

Parameter	Value	Units	Species
AUC	24220.94	ng.hr.mL-1	Mus musculus
AUC	41895.68	ng.hr.mL-1	Rattus norvegicus
AUC	78554.4	ng.hr.mL-1	Canis lupus familiaris
AUC	22911.7	ng.hr.mL-1	Macaca fascicularis
CL	2.7	mL.min-1.kg-1	Mus musculus
CL	1.3	mL.min-1.kg-1	Rattus norvegicus
CL	0.2	mL.min-1.kg-1	Canis lupus familiaris
CL	1.1	mL.min-1.kg-1	Macaca fascicularis
Cmax	4800.0	nM	Mus musculus
Cmax	4700.0	nM	Rattus norvegicus
Cmax	6400.0	nM	Canis lupus familiaris
Cmax	3100.0	nM	Macaca fascicularis
F	100.0	%	Mus musculus
F	94.0	%	Rattus norvegicus
F	100.0	%	Canis lupus familiaris
F	100.0	%	Macaca fascicularis
Fu	0.012	-	Homo sapiens
Fu	0.016	-	Mus musculus
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Mus musculus
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Canis lupus familiaris
T1/2	2.0	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor ROR-gamma	EC50	=	11.0	nM	7.96	Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition...	33591748
Nuclear receptor ROR-gamma	EC50	=	12.0	nM	7.92	Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat e...	33591748
Nuclear receptor ROR-gamma	EC50	=	24.0	nM	7.62	Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo...	33591748
Cytochrome P450 2C8	IC50	=	16000.0	nM	4.8	Inhibition of CYP2C8 (unknown origin)	33591748
Cytochrome P450 1A2	IC50	=	20000.0	nM	4.7	Inhibition of CYP1A2 (unknown origin)	33591748
Cytochrome P450 2D6	IC50	=	20000.0	nM	4.7	Inhibition of CYP2D6 (unknown origin)	33591748
Cytochrome P450 2C9	IC50	=	20000.0	nM	4.7	Inhibition of CYP2C9 (unknown origin)	33591748
Cytochrome P450 3A4	IC50	=	20000.0	nM	4.7	Inhibition of CYP3A4 (unknown origin)	33591748
Cytochrome P450 2C19	IC50	=	20000.0	nM	4.7	Inhibition of CYP2C19 (unknown origin)	33591748

PubMed	DOI	Target Context	# Activities
33591748	10.1021/acs.jmedchem.0c01992	ADMET	32
33591748	10.1021/acs.jmedchem.0c01992	Nuclear receptor ROR-gamma	3
33591748	10.1021/acs.jmedchem.0c01992	Nuclear receptor ROR-alpha	1
33591748	10.1021/acs.jmedchem.0c01992	Nuclear receptor ROR-beta	1
33591748	10.1021/acs.jmedchem.0c01992	Nuclear receptor subfamily 1 group I member 2	1
33591748	10.1021/acs.jmedchem.0c01992	Oxysterols receptor LXR-alpha	1
33591748	10.1021/acs.jmedchem.0c01992	Oxysterols receptor LXR-beta	1
33591748	10.1021/acs.jmedchem.0c01992	Voltage-gated inwardly rectifying potassium channel KCNH2	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 1A2	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 2D6	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 2C9	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 3A4	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 2C8	1
33591748	10.1021/acs.jmedchem.0c01992	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine