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Compound Detail

CHEMBL3092862

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NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092862
Phase Preclinical
Structure Type MOL
InChI Key LZUJDIWVWSRLRQ-UYRXBGFRSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
1.72
ALogP
9
HBA
3
HBD
125.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O6
MW 454.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.3 7.3 50.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.12 7.12 75.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.09 7.09 81.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.96 6.96 110.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.82 6.82 150.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.7 6.7 200.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.57 6.57 270.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.55 6.55 280.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.09 6.09 810.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.13 5.13 7400.0 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 = 50.0 nM 7.3 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using GRSRS... 23454515
Dual specificity protein kinase CLK1 IC50 = 75.0 nM 7.12 Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity protein kinase CLK4 IC50 = 81.0 nM 7.09 Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 110.0 nM 6.96 Inhibition of human recombinant DYRK1B expressed in Escherichia coli using GRSRS... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 150.0 nM 6.82 Inhibition of human recombinant DYRK2 expressed in Escherichia coli using GRSRSR... 23454515
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 200.0 nM 6.7 Inhibition of human recombinant DYRK3 expressed in Escherichia coli using GRSRSR... 23454515
Glycogen synthase kinase-3 IC50 = 270.0 nM 6.57 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as... 23454515
Dual specificity protein kinase CLK2 IC50 = 280.0 nM 6.55 Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using GRSRSRS... 23454515
Dual specificity protein kinase CLK3 IC50 = 810.0 nM 6.09 Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRS... 23454515
CDK9/cyclin T1 IC50 = 7400.0 nM 5.13 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