Compound Detail

CHEMBL4062680

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CNc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062680
Phase	Preclinical
Structure Type	MOL
InChI Key	LSAATFWNJDQRQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.3

MW (Da)

4.38

ALogP

HBA

HBD

115.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.14

Ki 2 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	9.22	9.22	0.6	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.44	7.44	36.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	7.14	7.14	72.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	6.21	6.21	620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	0.6	nM	9.22	Inhibition of TYK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK2	Ki	=	36.0	nM	7.44	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	72.0	nM	7.14	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Tyrosine-protein kinase JAK2	EC50	=	620.0	nM	6.21	Inhibition of JAK2 (unknown origin) assessed as reduction in EPO-mediated STAT5 ...	28830649

PubMed	DOI	Target Context	# Activities
28830649	10.1016/j.bmcl.2017.08.022	Non-receptor tyrosine-protein kinase TYK2	2
28830649	10.1016/j.bmcl.2017.08.022	Tyrosine-protein kinase JAK2	2
28830649	10.1016/j.bmcl.2017.08.022	Unchecked	2

Data from ChEMBL 36 via Core Engine