Compound Detail

CHEMBL4075453

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Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCCC4)ncn3)c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075453
Phase	Preclinical
Structure Type	MOL
InChI Key	HBHKVPAWYUUWKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.3

MW (Da)

5.07

ALogP

HBA

HBD

82.6

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.28

Ki 2 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	9.3	9.3	0.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.8	7.8	16.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	6.28	6.28	520.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Non-receptor tyrosine-protein kinase TYK2	Ki	=	0.5	nM	9.3	Inhibition of TYK2 (unknown origin) by biochemical assay	28830649
Tyrosine-protein kinase JAK2	Ki	=	16.0	nM	7.8	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	520.0	nM	6.28	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Tyrosine-protein kinase JAK2	EC50	=	1000.0	nM	6.0	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