Compound Detail

CHEMBL4071013

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OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4071013
Phase	Preclinical
Structure Type	MOL
InChI Key	GVANUSPDJMCBIK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

357.9

MW (Da)

2.16

ALogP

HBA

HBD

56.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20ClN5O
MW	357.85
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-2.17

Activity Summary

IC50 13 meas. best 7.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.08	7.08	84.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.37	6.37	430.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.36	6.36	440.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.29	6.29	510.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.29	6.29	510.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.28	6.28	520.0	1
Unchecked CHEMBL612545	IC50	6.05	5.572	900.0	5
CDK9/cyclin T1 CHEMBL2111389	IC50	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.92	5.92	1200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	84.0	nM	7.08	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	430.0	nM	6.37	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	440.0	nM	6.36	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK4	IC50	=	510.0	nM	6.29	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	510.0	nM	6.29	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	520.0	nM	6.28	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
CDK9/cyclin T1	IC50	=	1000.0	nM	6.0	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Dual specificity protein kinase CLK2	IC50	=	1200.0	nM	5.92	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	1200.0	nM	5.92	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Unchecked	IC50	=	8200.0	nM	5.09	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Unchecked	IC50	=	8900.0	nM	5.05	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	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