Compound Detail

CHEMBL4087260

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Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087260
Phase	Preclinical
Structure Type	MOL
InChI Key	XDTSBZLQROEIPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

279.1

MW (Da)

3.29

ALogP

HBA

HBD

56.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H8Cl2N4
MW	279.13
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.71

Activity Summary

IC50 12 meas. best 6.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.27	6.27	540.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.41	5.41	3900.0	1
Unchecked CHEMBL612545	IC50	5.29	4.725	5100.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	4.85	4.85	14000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	4.72	4.72	19000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	4.55	4.55	28000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	4.39	4.39	41000.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	4.37	4.37	43000.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.21	4.21	61000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.15	4.15	71000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	540.0	nM	6.27	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	1000.0	nM	6.0	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	3900.0	nM	5.41	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	5100.0	nM	5.29	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	14000.0	nM	4.85	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	19000.0	nM	4.72	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	28000.0	nM	4.55	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	41000.0	nM	4.39	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK3	IC50	=	43000.0	nM	4.37	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
CDK2/Cyclin A2	IC50	=	61000.0	nM	4.21	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Unchecked	IC50	=	69000.0	nM	4.16	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	71000.0	nM	4.15	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154

Literature References

PubMed	DOI	Target Context	# Activities
27721154	10.1016/j.ejmech.2016.09.064	Unchecked	14
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