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Compound Detail

CHEMBL3092863

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NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092863
Phase Preclinical
Structure Type MOL
InChI Key ZBYBDKHFLSHGBP-QNGOZBTKSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
1.74
ALogP
10
HBA
3
HBD
134.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O7
MW 498.54
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.46

Activity Summary

IC50 10 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.55 7.55 28.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.21 7.21 61.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.21 7.21 61.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.14 7.14 72.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.89 6.89 130.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.75 6.75 180.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.7 6.7 200.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.68 6.68 210.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.26 6.26 550.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 28.0 nM 7.55 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRS... 23454515
Dual specificity protein kinase CLK4 IC50 = 61.0 nM 7.21 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity protein kinase CLK1 IC50 = 61.0 nM 7.21 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 72.0 nM 7.14 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRS... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 130.0 nM 6.89 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSR... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 180.0 nM 6.75 Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSR... 23454515
Glycogen synthase kinase-3 IC50 = 200.0 nM 6.7 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as... 23454515
Dual specificity protein kinase CLK2 IC50 = 210.0 nM 6.68 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity protein kinase CLK3 IC50 = 550.0 nM 6.26 Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRS... 23454515
CDK9/cyclin T1 IC50 = 3700.0 nM 5.43 Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as... 23454515

Literature References

PubMed DOI Target Context # Activities
23454515 10.1016/j.ejmech.2013.01.035 Unchecked 3
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
23454515 10.1016/j.ejmech.2013.01.035 Glycogen synthase kinase-3 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity protein kinase CLK4 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity protein kinase CLK3 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity protein kinase CLK2 1
23454515 10.1016/j.ejmech.2013.01.035 Dual specificity protein kinase CLK1 1
23454515 10.1016/j.ejmech.2013.01.035 CDK9/cyclin T1 1
23454515 10.1016/j.ejmech.2013.01.035 Cyclin-dependent kinase 5/CDK5 activator 1 1
23454515 10.1016/j.ejmech.2013.01.035 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine