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Compound Detail

CHEMBL5284529

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O=C(Nc1ccc2[nH]ncc2c1)c1csc(Nc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284529
Phase Preclinical
Structure Type MOL
InChI Key CYVGSDYVNUNREA-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.02
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13N5OS
MW 335.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -2.39

Activity Summary

IC50 10 meas. best 7.09
Kd 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.09 7.09 82.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.05 6.67 89.6 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.91 6.91 123.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 Kd 6.7 6.7 200.5 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.42 5.985 384.4 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.36 6.36 438.5 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.27 5.195 5379.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.26 5.26 5453.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 82.0 nM 7.09 Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK1 IC50 = 89.6 nM 7.05 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK4 IC50 = 123.0 nM 6.91 Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK1 Kd = 200.5 nM 6.7 Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 384.4 nM 6.42 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 438.5 nM 6.36 Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated fo... 36876904
Dual specificity protein kinase CLK1 IC50 = 506.9 nM 6.29 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin ... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2803.0 nM 5.55 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKt... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5379.0 nM 5.27 Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKt... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 5453.0 nM 5.26 Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated fo... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 7622.0 nM 5.12 Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f... 36876904

Literature References

PubMed DOI Target Context # Activities
36876904 10.1021/acs.jmedchem.2c02068 Unchecked 5
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK1 4
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 4
36876904 10.1021/acs.jmedchem.2c02068 Glycogen synthase kinase-3 beta 3
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
36876904 10.1021/acs.jmedchem.2c02068 Cyclin-dependent kinase 5/CDK5 activator 1 1
36876904 10.1021/acs.jmedchem.2c02068 Casein kinase I isoform epsilon 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK2 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK3 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK4 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
36876904 10.1021/acs.jmedchem.2c02068 HT-22 1

Data from ChEMBL 36 via Core Engine