Compound Detail

CHEMBL4864604

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CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4864604
Phase	Preclinical
Structure Type	MOL
InChI Key	QYYZXEPEVBXNNA-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.4

MW (Da)

3.44

ALogP

HBA

HBD

103.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.0	7.5333	10.0	3
Interleukin-17A CHEMBL3390822	IC50	7.77	7.77	17.0	1
Nuclear receptor ROR-gamma CHEMBL1741186	IC50	7.4	7.31	40.0	3
Nuclear receptor ROR-gamma CHEMBL1293231	IC50	7.08	7.08	84.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.19	5.19	6500.0	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.g-1	Homo sapiens
CL	10.5	mL.min-1.kg-1	Mus musculus
CL	12.4	mL.min-1.kg-1	Rattus norvegicus
CL	1.9	mL.min-1.kg-1	Canis lupus familiaris
CL	2.9	mL.min-1.kg-1	Rattus norvegicus
CL	0.4	mL.min-1.kg-1	Rattus norvegicus
F	67.0	%	Mus musculus
F	34.0	%	Rattus norvegicus
F	97.0	%	Canis lupus familiaris
F	5.0	%	Rattus norvegicus
F	50.0	%	Canis lupus familiaris
F	35.0	%	Rattus norvegicus
F	34.0	%	Rattus norvegicus
F	96.0	%	Canis lupus familiaris
Fu	0.21	-	Mus musculus
Fu	0.23	-	Rattus norvegicus
Fu	0.12	-	Canis lupus familiaris
Fu	0.16	-	Homo sapiens
Fu	0.16	-	Homo sapiens
T1/2	2.7	hr	Mus musculus
T1/2	3.3	hr	Rattus norvegicus
T1/2	16.6	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10.0	nM	8.0	Suppression of IL-17A production in human Th17 cells assessed as unbound concent...	34464130
Unchecked	IC50	=	11.0	nM	7.96	Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-...	34464130
Interleukin-17A	IC50	=	17.0	nM	7.77	Inhibition of IL-17A (unknown origin)	39140047
Nuclear receptor ROR-gamma	IC50	=	40.0	nM	7.4	Inhibition of human RORgamma by TR-FRET assay	30010338
Nuclear receptor ROR-gamma	IC50	=	41.0	nM	7.39	Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c...	34464130
Nuclear receptor ROR-gamma	IC50	=	73.0	nM	7.14	Inverse agonist activity at human RORC ligand binding domain incubated for 30 mi...	34464130
Nuclear receptor ROR-gamma	IC50	=	84.0	nM	7.08	Inverse agonist activity at mouse RORC ligand binding domain incubated for 30 mi...	34464130
Unchecked	IC50	=	229.0	nM	6.64	Apoptosis in C57BL/6NCrl mouse thymocytes assessed as survival incubated for 26 ...	34464130
Cytochrome P450 2D6	IC50	=	6500.0	nM	5.19	Inhibition of CYP2D6 in human liver microsomes	34464130

PubMed	DOI	Target Context	# Activities
34464130	10.1021/acs.jmedchem.1c01197	ADMET	50
34464130	10.1021/acs.jmedchem.1c01197	Mus musculus	4
34464130	10.1021/acs.jmedchem.1c01197	Unchecked	3
34464130	10.1021/acs.jmedchem.1c01197	Nuclear receptor ROR-gamma	3
30010338	10.1021/acs.jmedchem.8b00588	ADMET	3
34464130	10.1021/acs.jmedchem.1c01197	Nuclear receptor ROR-alpha	2
39140047	10.1021/acsmedchemlett.4c00141	Interleukin-17A	1
30010338	10.1021/acs.jmedchem.8b00588	No relevant target	1
30010338	10.1021/acs.jmedchem.8b00588	Nuclear receptor ROR-gamma	1
34464130	10.1021/acs.jmedchem.1c01197	Cytochrome P450 3A4	1
34464130	10.1021/acs.jmedchem.1c01197	Cytochrome P450 2C9	1
34464130	10.1021/acs.jmedchem.1c01197	Cytochrome P450 2C19	1
34464130	10.1021/acs.jmedchem.1c01197	Cytochrome P450 1A2	1
34464130	10.1021/acs.jmedchem.1c01197	Nuclear receptor ROR-beta	1
34464130	10.1021/acs.jmedchem.1c01197	No relevant target	1
34464130	10.1021/acs.jmedchem.1c01197	Cytochrome P450 2D6	1
34464130	10.1021/acs.jmedchem.1c01197	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine