Compound Detail

CHEMBL4278757

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CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NCC(C)(CO)CO)cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278757
Phase	Preclinical
Structure Type	MOL
InChI Key	XFKIGLIJPIFZQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

1.85

ALogP

HBA

HBD

123.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.82	6.8733	15.0	3
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	7.75	7.75	18.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	IC50	=	15.0	nM	7.82	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	=	18.0	nM	7.75	Displacement of [3H]-c-AMP from His-Tb-tagged human PDE4D2 (86 to 413 residues) ...	30108788
Non-receptor tyrosine-protein kinase TYK2	IC50	=	330.0	nM	6.48	Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc...	30108788
Non-receptor tyrosine-protein kinase TYK2	IC50	=	480.0	nM	6.32	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