Compound Detail

CHEMBL4295039

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CNc1cc(Nc2ccccc2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4295039
Phase	Preclinical
Structure Type	MOL
InChI Key	FARZYPSJFSQFEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

2.27

ALogP

HBA

HBD

112.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	8.3	7.3467	5.0	3
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	7.06	7.06	88.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	5.0	nM	8.3	Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thia...	30108788
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	88.0	nM	7.06	Displacement of [3H]-c-AMP from His-Tb-tagged human PDE4D2 (86 to 413 residues) ...	30108788
Non-receptor tyrosine-protein kinase TYK2	IC50	=	120.0	nM	6.92	Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc...	30108788
Non-receptor tyrosine-protein kinase TYK2	IC50	=	150.0	nM	6.82	Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer...	30108788

PubMed	DOI	Target Context	# Activities
30108788	10.1039/C6MD00560H	Non-receptor tyrosine-protein kinase TYK2	3
30108788	10.1039/C6MD00560H	ADMET	3
30108788	10.1039/C6MD00560H	3',5'-cyclic-AMP phosphodiesterase 4D	1

Data from ChEMBL 36 via Core Engine