Compound Detail

CHEMBL4089542

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1cccc(-c2cnc3ccc(Cl)nn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4089542
Phase	Preclinical
Structure Type	MOL
InChI Key	QPIYTIVQAQQCFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

244.7

MW (Da)

2.63

ALogP

HBA

HBD

56.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H9ClN4
MW	244.69
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-1.73

Activity Summary

IC50 13 meas. best 6.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.92	6.92	120.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.42	6.42	380.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.72	5.72	1900.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.16	5.16	7000.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.14	5.14	7300.0	1
Unchecked CHEMBL612545	IC50	5.05	4.63	8900.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.04	5.04	9100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.03	5.03	9400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	4.82	4.82	15000.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	4.72	4.72	19000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.54	4.54	29000.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.39	4.39	41000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	120.0	nM	6.92	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	380.0	nM	6.42	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	1900.0	nM	5.72	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	7000.0	nM	5.16	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
CDK9/cyclin T1	IC50	=	7300.0	nM	5.14	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Unchecked	IC50	=	8900.0	nM	5.05	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	9100.0	nM	5.04	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	9400.0	nM	5.03	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	15000.0	nM	4.82	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK3	IC50	=	19000.0	nM	4.72	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	29000.0	nM	4.54	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
CDK2/Cyclin A2	IC50	=	41000.0	nM	4.39	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Unchecked	IC50	=	61000.0	nM	4.21	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	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