Compound Detail

CHEMBL4559585

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CNC(=O)c1cnc(Nc2ccc(C(F)(F)F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4559585
Phase	Preclinical
Structure Type	MOL
InChI Key	WIXZZUOTUAIJAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.5

MW (Da)

4.15

ALogP

HBA

HBD

118.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
JAK1/TYK2 CHEMBL3301391	IC50	7.92	7.92	12.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.16	7.16	69.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619	IC50	6.16	6.16	700.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
JAK1/TYK2	IC50	=	12.0	nM	7.92	Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT p...	31318208
Non-receptor tyrosine-protein kinase TYK2	IC50	=	69.0	nM	7.16	Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced...	31318208
Non-receptor tyrosine-protein kinase TYK2	IC50	=	700.0	nM	6.16	Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced...	31318208
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	16000.0	nM	4.8	Inhibition of human ERG by in vitro patch clamp method	31318208

PubMed	DOI	Target Context	# Activities
31318208	10.1021/acs.jmedchem.9b00444	Non-receptor tyrosine-protein kinase TYK2	2
31318208	10.1021/acs.jmedchem.9b00444	ADMET	2
31318208	10.1021/acs.jmedchem.9b00444	JAK1/TYK2	1
31318208	10.1021/acs.jmedchem.9b00444	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine