Compound Detail

CHEMBL4102871

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CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4102871
Phase	Preclinical
Structure Type	MOL
InChI Key	WEQRXDXDFLBIDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

400.4

MW (Da)

4.06

ALogP

HBA

HBD

100.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20N6O2
MW	400.44
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.59

Activity Summary

IC50 21 meas. best 7.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	7.52	7.52	30.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.5	7.5	32.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.4	7.4	40.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.21	7.21	61.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.2	7.2	63.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.19	7.19	65.0	1
Unchecked CHEMBL612545	IC50	6.77	5.562	170.0	10
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.66	6.66	220.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.28	6.28	520.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.24	6.24	580.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.75	5.75	1800.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.68	5.68	2100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK2	IC50	=	30.0	nM	7.52	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	32.0	nM	7.5	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	40.0	nM	7.4	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK1	IC50	=	61.0	nM	7.21	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	63.0	nM	7.2	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK4	IC50	=	65.0	nM	7.19	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	170.0	nM	6.77	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	220.0	nM	6.66	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	520.0	nM	6.28	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
CDK2/Cyclin A2	IC50	=	580.0	nM	6.24	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Unchecked	IC50	=	690.0	nM	6.16	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Dual specificity protein kinase CLK3	IC50	=	1800.0	nM	5.75	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
CDK9/cyclin T1	IC50	=	2100.0	nM	5.68	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of recombinant Leishmania major DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of recombinant Trypanosoma cruzi CLK1 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	4400.0	nM	5.36	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Unchecked	IC50	=	5200.0	nM	5.28	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	27721154
Unchecked	IC50	=	6100.0	nM	5.21	Inhibition of recombinant Toxoplasma Gondii CLK expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	7000.0	nM	5.16	Inhibition of recombinant Leishmania donovani DYRK3 expressed in Escherichia col...	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	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