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Compound Detail

CHEMBL4071234

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CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071234
Phase Preclinical
Structure Type MOL
InChI Key MQUIMJBWAKAKBG-CPMYVITQSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
1.11
ALogP
8
HBA
2
HBD
111.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O2S
MW 346.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 5 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.54 6.54 290.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.04 6.04 910.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 5.8 5.8 1600.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.46 5.46 3500.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 290.0 nM 6.54 Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK1 IC50 = 910.0 nM 6.04 Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK2 IC50 = 1600.0 nM 5.8 Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us... 27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3500.0 nM 5.46 Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ... 27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 4400.0 nM 5.36 Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ... 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