Compound Detail

CHEMBL4092047

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CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4092047
Phase	Preclinical
Structure Type	MOL
InChI Key	HHTIJHCFCZBRNC-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

2.09

ALogP

HBA

HBD

88.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.51	6.51	310.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.16	6.16	690.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.09	6.09	810.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.96	5.96	1100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.77	5.77	1700.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	5.55	5.55	2800.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	310.0	nM	6.51	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	690.0	nM	6.16	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	810.0	nM	6.09	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1100.0	nM	5.96	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1700.0	nM	5.77	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2200.0	nM	5.66	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Unchecked	IC50	=	2800.0	nM	5.55	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
CDK2/Cyclin A2	IC50	=	4000.0	nM	5.4	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	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