Compound Detail

CHEMBL4098237

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4098237
Phase	Preclinical
Structure Type	MOL
InChI Key	KCXBBJNHGRCSQQ-DLBZAZTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

2.08

ALogP

HBA

HBD

111.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.17	6.17	680.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.05	6.05	900.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.96	5.96	1100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.75	5.75	1800.0	1
Unchecked CHEMBL612545	IC50	5.38	5.24	4200.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.35	5.35	4500.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.17	5.17	6800.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	680.0	nM	6.17	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	900.0	nM	6.05	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	1100.0	nM	5.96	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1800.0	nM	5.75	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	4200.0	nM	5.38	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	4500.0	nM	5.35	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK3	IC50	=	6800.0	nM	5.17	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7900.0	nM	5.1	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	7900.0	nM	5.1	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154

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