Compound Detail

CHEMBL4075509

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CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075509
Phase	Preclinical
Structure Type	MOL
InChI Key	DZYTUBQFYNVYGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.8

MW (Da)

3.62

ALogP

HBA

HBD

68.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.38	6.38	420.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.28	6.28	520.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.2	6.2	630.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.96	5.96	1100.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.92	5.92	1200.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.8	5.8	1600.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.15	5.15	7100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	420.0	nM	6.38	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK4	IC50	=	520.0	nM	6.28	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	630.0	nM	6.2	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1100.0	nM	5.96	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK2	IC50	=	1200.0	nM	5.92	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1600.0	nM	5.8	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	7100.0	nM	5.15	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154

PubMed	DOI	Target Context	# Activities
27721154	10.1016/j.ejmech.2016.09.064	Unchecked	14
27721154	10.1016/j.ejmech.2016.09.064	Leishmania amazonensis	3
27721154	10.1016/j.ejmech.2016.09.064	SH-SY5Y	2
27721154	10.1016/j.ejmech.2016.09.064	CDK2/Cyclin A2	1
27721154	10.1016/j.ejmech.2016.09.064	Cyclin-dependent kinase 5/CDK5 activator 1	1
27721154	10.1016/j.ejmech.2016.09.064	CDK9/cyclin T1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK3	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK4	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1

Data from ChEMBL 36 via Core Engine