Compound Detail

CHEMBL2322138

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c1cc2c(ncc3ncn(C4CCCCC4)c32)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2322138
Phase	Preclinical
Structure Type	MOL
InChI Key	VKHAJXJHGMVFFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.3

MW (Da)

3.42

ALogP

HBA

HBD

46.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.52

EC50 2 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	7.52	7.52	30.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.2	7.2	63.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	EC50	6.68	6.68	210.0	1
Aurora kinase A CHEMBL4722	IC50	6.13	6.13	740.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.77	5.77	1700.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.43	5.43	3700.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.24	5.24	5700.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	5.01	5.01	9800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK1	IC50	=	30.0	nM	7.52	Inhibition of JAK1 (unknown origin) after 2.5 hrs by time-resolved fluorescence ...	23265875
Tyrosine-protein kinase JAK3	IC50	=	63.0	nM	7.2	Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to ...	27840070
Tyrosine-protein kinase JAK1	EC50	=	210.0	nM	6.68	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent ST...	23265875
Aurora kinase A	IC50	=	740.0	nM	6.13	Inhibition of Aurora 1 (unknown origin) after 2.5 hrs by time-resolved fluoresce...	23265875
Protein kinase C alpha type	IC50	=	1700.0	nM	5.77	Inhibition of PKCalpha (unknown origin) after 2.5 hrs by time-resolved fluoresce...	23265875
Vascular endothelial growth factor receptor 2	IC50	=	3700.0	nM	5.43	Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence r...	23265875
Tyrosine-protein kinase JAK2	IC50	=	5700.0	nM	5.24	Inhibition of JAK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence ...	23265875
Tyrosine-protein kinase JAK2	EC50	=	9800.0	nM	5.01	Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent ST...	23265875

PubMed	DOI	Target Context	# Activities
23265875	10.1016/j.bmcl.2012.11.108	Tyrosine-protein kinase JAK2	2
23265875	10.1016/j.bmcl.2012.11.108	Tyrosine-protein kinase JAK1	2
23265875	10.1016/j.bmcl.2012.11.108	Vascular endothelial growth factor receptor 2	1
23265875	10.1016/j.bmcl.2012.11.108	Unchecked	1
23265875	10.1016/j.bmcl.2012.11.108	Protein kinase C alpha type	1
23265875	10.1016/j.bmcl.2012.11.108	Aurora kinase A	1
27840070	10.1016/j.chembiol.2016.10.008	Tyrosine-protein kinase JAK3	1

Data from ChEMBL 36 via Core Engine