Compound Detail

CHEMBL4097446

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Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097446
Phase	Preclinical
Structure Type	MOL
InChI Key	AUBIFSRYSKQIJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.4

MW (Da)

3.99

ALogP

HBA

HBD

95.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.23

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	7.85	7.85	14.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	EC50	7.23	7.23	59.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	6.09	6.09	820.0	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	=	14.0	nM	7.85	Inhibition of JAK2 (unknown origin) by biochemical assay	28830649
Non-receptor tyrosine-protein kinase TYK2	EC50	=	59.0	nM	7.23	Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3...	28830649
Tyrosine-protein kinase JAK2	EC50	=	820.0	nM	6.09	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