Compound Detail

CHEMBL4080904

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OCCN1CCN(c2cc(Nc3nccc4nc(-c5c(Cl)cccc5Cl)[nH]c34)ncn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4080904
Phase	Preclinical
Structure Type	MOL
InChI Key	IKHRHWQMXKSPKT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.4

MW (Da)

3.58

ALogP

HBA

HBD

106.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.85

Ki 2 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	8.92	8.92	1.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.0	8.0	10.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	6.85	6.85	140.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	1.2	nM	8.92	Inhibition of TYK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK2	Ki	=	10.0	nM	8.0	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	140.0	nM	6.85	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Tyrosine-protein kinase JAK2	EC50	=	1100.0	nM	5.96	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