Compound Detail

CHEMBL4077159

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O/N=C/c1cccc(-c2cnc3ccc(Cl)nn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4077159
Phase	Preclinical
Structure Type	MOL
InChI Key	WSUWIXYPBRLNOT-FRKPEAEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

272.7

MW (Da)

2.86

ALogP

HBA

HBD

62.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H9ClN4O
MW	272.70
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-1.67

Activity Summary

IC50 13 meas. best 7.11

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.11	7.11	78.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.92	6.92	120.0	1
Unchecked CHEMBL612545	IC50	6.92	5.7967	120.0	6
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.89	6.89	130.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.29	6.29	510.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	6.21	6.21	620.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.17	6.17	680.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.14	6.14	730.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	78.0	nM	7.11	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK1	IC50	=	120.0	nM	6.92	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Dual specificity protein kinase CLK2	IC50	=	130.0	nM	6.89	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	510.0	nM	6.29	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK3	IC50	=	620.0	nM	6.21	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	680.0	nM	6.17	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	730.0	nM	6.14	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	830.0	nM	6.08	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of recombinant Cryptosporidium parvum CLK1 expressed in Escherichia c...	27721154
Unchecked	IC50	=	2400.0	nM	5.62	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Unchecked	IC50	=	4100.0	nM	5.39	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Unchecked	IC50	=	7800.0	nM	5.11	Inhibition of recombinant Leishmania major DYRK2 expressed in Escherichia coli u...	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