Compound Detail

CHEMBL4524832

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CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4524832
Phase	Preclinical
Structure Type	MOL
InChI Key	UBKKKDQKSNBDPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

2.83

ALogP

HBA

HBD

117.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	9.22	7.93	0.6	2
JAK1/TYK2 CHEMBL3301391	IC50	7.11	7.11	78.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	0.6	nM	9.22	Inhibition of TYK2 (unknown origin) (575 to 869 residues) by HTRF assay	38781921
JAK1/TYK2	IC50	=	78.0	nM	7.11	Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT p...	31318208
Non-receptor tyrosine-protein kinase TYK2	IC50	=	230.0	nM	6.64	Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced...	31318208

PubMed	DOI	Target Context	# Activities
31318208	10.1021/acs.jmedchem.9b00444	JAK1/TYK2	1
31318208	10.1021/acs.jmedchem.9b00444	Non-receptor tyrosine-protein kinase TYK2	1
31318208	10.1021/acs.jmedchem.9b00444	ADMET	1
36414177	10.1016/j.bmcl.2022.129083	Non-receptor tyrosine-protein kinase TYK2	1
38781921	10.1016/j.ejmech.2024.116364	Non-receptor tyrosine-protein kinase TYK2	1

Data from ChEMBL 36 via Core Engine