Compound Detail

CHEMBL4084919

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CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4084919
Phase	Preclinical
Structure Type	MOL
InChI Key	SZOYOCHRMSEEMG-HFRLZFEPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

2.77

ALogP

HBA

HBD

95.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H27N5O2
MW	381.48
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.05

Activity Summary

IC50 20 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.5	6.014	32.0	10
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.36	7.36	44.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.3	7.3	50.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.09	7.09	82.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.96	6.96	110.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.8	6.8	160.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.42	6.42	380.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.89	5.89	1300.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.64	5.64	2300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.51	5.51	3100.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	5.23	5.23	5900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	32.0	nM	7.5	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Dual specificity protein kinase CLK4	IC50	=	44.0	nM	7.36	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	50.0	nM	7.3	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK1	IC50	=	82.0	nM	7.09	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	110.0	nM	6.96	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK2	IC50	=	160.0	nM	6.8	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	190.0	nM	6.72	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	380.0	nM	6.42	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	460.0	nM	6.34	Inhibition of recombinant Cryptosporidium parvum CLK1 expressed in Escherichia c...	27721154
Unchecked	IC50	=	810.0	nM	6.09	Inhibition of recombinant Leishmania major DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
CDK9/cyclin T1	IC50	=	1300.0	nM	5.89	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of recombinant Toxoplasma Gondii CLK expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK3	IC50	=	2300.0	nM	5.64	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	3100.0	nM	5.51	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	27721154
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of recombinant Leishmania donovani DYRK3 expressed in Escherichia col...	27721154
Unchecked	IC50	=	5300.0	nM	5.28	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
CDK2/Cyclin A2	IC50	=	5900.0	nM	5.23	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	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