Compound Detail

CHEMBL4099854

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COc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4099854
Phase	Preclinical
Structure Type	MOL
InChI Key	OANXOEXNBCTCLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.2

MW (Da)

4.47

ALogP

HBA

HBD

88.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.44

Ki 2 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	9.15	9.15	0.7	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.96	6.96	110.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	5.44	5.44	3600.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	0.7	nM	9.15	Inhibition of TYK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK2	Ki	=	110.0	nM	6.96	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	3600.0	nM	5.44	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Tyrosine-protein kinase JAK2	EC50	=	6500.0	nM	5.19	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