Compound Detail

CHEMBL2322141

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c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2322141
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVJRUPARGURZPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.3

MW (Da)

2.65

ALogP

HBA

HBD

58.9

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.52

EC50 2 meas. best 6.46

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 JAK2 CHEMBL2971	IC50	7.05	7.05	90.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	EC50	6.46	6.46	350.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	5.92	5.92	1200.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.58	5.58	2600.0	1
Aurora kinase A CHEMBL4722	IC50	4.82	4.82	15300.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	EC50	4.8	4.8	15800.0	1
Protein kinase C alpha type CHEMBL299	IC50	4.75	4.75	18000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	4.56	4.56	27300.0	1

Parameter	Value	Units	Species
AUC	280.0	ng.hr.mL-1	Rattus norvegicus
Cmax	704.52	nM	Rattus norvegicus

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 JAK2	IC50	=	90.0	nM	7.05	Inhibition of JAK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence ...	23265875
Tyrosine-protein kinase JAK1	EC50	=	350.0	nM	6.46	Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent ST...	23265875
Non-receptor tyrosine-protein kinase TYK2	IC50	=	1200.0	nM	5.92	Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence ...	23265875
Vascular endothelial growth factor receptor 2	IC50	=	2600.0	nM	5.58	Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence r...	23265875
Aurora kinase A	IC50	=	15300.0	nM	4.82	Inhibition of Aurora 1 (unknown origin) after 2.5 hrs by time-resolved fluoresce...	23265875
Tyrosine-protein kinase JAK2	EC50	=	15800.0	nM	4.8	Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent ST...	23265875
Protein kinase C alpha type	IC50	=	18000.0	nM	4.75	Inhibition of PKCalpha (unknown origin) after 2.5 hrs by time-resolved fluoresce...	23265875
Receptor-type tyrosine-protein kinase FLT3	IC50	=	27300.0	nM	4.56	Inhibition of FLT3 (unknown origin) after 2.5 hrs by time-resolved fluorescence ...	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
26372653	10.1016/j.bmcl.2015.09.020	Tyrosine-protein kinase JAK1	2
26372653	10.1016/j.bmcl.2015.09.020	Tyrosine-protein kinase JAK2	2
26372653	10.1016/j.bmcl.2015.09.020	Rattus norvegicus	2
23265875	10.1016/j.bmcl.2012.11.108	Unchecked	1
23265875	10.1016/j.bmcl.2012.11.108	Non-receptor tyrosine-protein kinase TYK2	1
23265875	10.1016/j.bmcl.2012.11.108	Protein kinase C alpha type	1
23265875	10.1016/j.bmcl.2012.11.108	Vascular endothelial growth factor receptor 2	1
23265875	10.1016/j.bmcl.2012.11.108	Receptor-type tyrosine-protein kinase FLT3	1
23265875	10.1016/j.bmcl.2012.11.108	Aurora kinase A	1
26372653	10.1016/j.bmcl.2015.09.020	Tyrosine-protein kinase JAK3	1
26372653	10.1016/j.bmcl.2015.09.020	Non-receptor tyrosine-protein kinase TYK2	1

Data from ChEMBL 36 via Core Engine