Compound Detail

CHEMBL4076906

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Clc1ccc2ncc(-c3cccnc3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076906
Phase	Preclinical
Structure Type	MOL
InChI Key	FFYSXJWQSSBECR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

230.7

MW (Da)

2.44

ALogP

HBA

HBD

43.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H7ClN4
MW	230.66
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-1.95

Activity Summary

IC50 12 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.4	6.4	400.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.05	6.05	890.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.39	5.39	4100.0	1
Unchecked CHEMBL612545	IC50	5.39	4.84	4100.0	2
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.33	5.33	4700.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	4.96	4.96	11000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	4.89	4.89	13000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	4.8	4.8	16000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	4.7	4.7	20000.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	4.38	4.38	42000.0	1
CDK2/Cyclin A2 CHEMBL3038469	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	=	400.0	nM	6.4	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	890.0	nM	6.05	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	4100.0	nM	5.39	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	4100.0	nM	5.39	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	4700.0	nM	5.33	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	11000.0	nM	4.96	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	13000.0	nM	4.89	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	16000.0	nM	4.8	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	20000.0	nM	4.7	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK3	IC50	=	42000.0	nM	4.38	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	51000.0	nM	4.29	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	27721154
CDK2/Cyclin A2	IC50	=	71000.0	nM	4.15	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	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