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Compound Detail

CHEMBL3885431

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COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3885431
Phase Preclinical
Structure Type MOL
InChI Key UHOPJKMQVDXYAV-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
3.75
ALogP
3
HBA
1
HBD
61.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11N3O
MW 273.30
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.35

Activity Summary

IC50 12 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.57 7.57 27.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.55 7.55 28.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.4 7.4 40.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.39 7.375 41.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.39 7.375 41.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.75 6.75 180.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.34 6.34 460.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.7 5.7 2000.0 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 = 27.0 nM 7.57 Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli ... 27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 28.0 nM 7.55 Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli ... 27676471
Dual specificity protein kinase CLK4 IC50 = 40.0 nM 7.4 Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli us... 27676471
Dual specificity protein kinase CLK4 IC50 = 40.0 nM 7.4 Inhibition of CLK4 (unknown origin) 34519506
Dual specificity protein kinase CLK1 IC50 = 41.0 nM 7.39 Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli us... 27676471
Dual specificity protein kinase CLK2 IC50 = 41.0 nM 7.39 Inhibition of CLK2 (unknown origin) 34519506
Dual specificity protein kinase CLK2 IC50 = 44.0 nM 7.36 Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli us... 27676471
Dual specificity protein kinase CLK1 IC50 = 44.0 nM 7.36 Inhibition of CLK1 (unknown origin) 34519506
Dual specificity protein kinase CLK3 IC50 = 180.0 nM 6.75 Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli us... 27676471
Dual specificity protein kinase CLK3 IC50 = 180.0 nM 6.75 Inhibition of CLK3 (unknown origin) 34519506
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 460.0 nM 6.34 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 ... 27676471
Glycogen synthase kinase-3 IC50 = 2000.0 nM 5.7 Inhibition of porcine brain GSK3alpha/beta using GS-1 as substrate incubated for... 27676471

Literature References

PubMed DOI Target Context # Activities
27676471 10.1016/j.ejmech.2016.08.069 Unchecked 1
27676471 10.1016/j.ejmech.2016.08.069 Cyclin-dependent kinase 5/CDK5 activator 1 1
27676471 10.1016/j.ejmech.2016.08.069 Glycogen synthase kinase-3 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity protein kinase CLK1 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity protein kinase CLK2 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity protein kinase CLK3 1
27676471 10.1016/j.ejmech.2016.08.069 Dual specificity protein kinase CLK4 1
27676471 10.1016/j.ejmech.2016.08.069 NON-PROTEIN TARGET 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK1 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK2 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK3 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK4 1

Data from ChEMBL 36 via Core Engine