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Compound Detail

CHEMBL4061526

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CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061526
Phase Preclinical
Structure Type MOL
InChI Key YGXHQYJKJUFSJI-AWEZNQCLSA-N
16
Targets
24
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.54
ALogP
6
HBA
3
HBD
91.5
PSA (Ų)
0.64
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 C18H21N5O2
MW 339.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.62

Activity Summary

IC50 24 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.57 7.57 27.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.57 7.57 27.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.55 7.55 28.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 7.55 7.55 28.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.55 7.55 28.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.55 7.55 28.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.42 7.42 38.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.41 7.41 39.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.37 7.37 43.0 1
Unchecked
CHEMBL612545
 IC50 7.15 5.9511 71.0 9
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.96 6.96 110.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.72 6.72 190.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.55 6.55 280.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.55 6.55 280.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.39 6.39 410.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 27.0 nM 7.57 Inhibition of human CLK4 34519506
Dual specificity protein kinase CLK4 IC50 = 27.0 nM 7.57 Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK1 IC50 = 28.0 nM 7.55 Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK2 IC50 = 28.0 nM 7.55 Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK1 IC50 = 28.0 nM 7.55 Inhibition of human CLK1 34519506
Dual specificity protein kinase CLK2 IC50 = 28.0 nM 7.55 Inhibition of human CLK2 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 38.0 nM 7.42 Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ... 27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 39.0 nM 7.41 Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ... 27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 43.0 nM 7.37 Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u... 27721154
Unchecked IC50 = 71.0 nM 7.15 Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P... 27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 110.0 nM 6.96 Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u... 27721154
Unchecked IC50 = 110.0 nM 6.96 Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co... 27721154
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 190.0 nM 6.72 Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s... 27721154
Dual specificity protein kinase CLK3 IC50 = 280.0 nM 6.55 Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us... 27721154
Dual specificity protein kinase CLK3 IC50 = 280.0 nM 6.55 Inhibition of human CLK3 34519506
CDK2/Cyclin A2 IC50 = 410.0 nM 6.39 Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba... 27721154
CDK9/cyclin T1 IC50 = 800.0 nM 6.1 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD... 27721154
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of recombinant Leishmania donovani DYRK3 expressed in Escherichia col... 27721154
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin... 27721154
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min... 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 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK4 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK2 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK1 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK3 1
27721154 10.1016/j.ejmech.2016.09.064 Dual specificity tyrosine-phosphorylation-regulated kinase 3 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 1A 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 protein kinase CLK3 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 CLK1 1
27721154 10.1016/j.ejmech.2016.09.064 CDK9/cyclin T1 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 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine