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CHEMBL5412105

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CC(C)C[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412105
Phase Preclinical
Structure Type MOL
InChI Key YSBCFQVEEKUZSU-KXQKXUNCSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.12
ALogP
6
HBA
3
HBD
86.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N4O2S
MW 344.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.69

Activity Summary

IC50 20 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.52 8.48 3.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 8.29 8.195 5.1 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.22 8.215 6.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.86 7.79 13.9 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.85 7.73 14.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.51 6.46 310.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.34 6.33 461.3 2
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 6.29 6.205 510.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.2 6.11 635.0 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.63 5.63 2320.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.6 5.6 2519.0 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 = 3.0 nM 8.52 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3.6 nM 8.44 Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK4 IC50 = 5.1 nM 8.29 Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 6.0 nM 8.22 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 6.1 nM 8.21 Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK4 IC50 = 8.0 nM 8.1 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity protein kinase CLK1 IC50 = 13.9 nM 7.86 Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity protein kinase CLK2 IC50 = 14.0 nM 7.85 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity protein kinase CLK1 IC50 = 19.0 nM 7.72 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK2 IC50 = 24.8 nM 7.61 Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 310.0 nM 6.51 Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 394.0 nM 6.41 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity protein kinase CLK3 IC50 = 461.3 nM 6.34 Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity protein kinase CLK3 IC50 = 484.0 nM 6.32 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 510.0 nM 6.29 Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 635.0 nM 6.2 Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 764.0 nM 6.12 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 953.0 nM 6.02 Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Glycogen synthase kinase-3 IC50 = 2320.0 nM 5.63 Inhibition of human recombinant GSK3 assessed as incorporation of 33Pi using [ga... 38051674
Glycogen synthase kinase-3 beta IC50 = 2519.0 nM 5.6 Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r... 37487467

Literature References

PubMed DOI Target Context # Activities
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
38051674 10.1021/acs.jmedchem.3c01888 Glycogen synthase kinase-3 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK3 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK2 1
38051674 10.1021/acs.jmedchem.3c01888 Casein kinase I 1
38051674 10.1021/acs.jmedchem.3c01888 Cyclin-dependent kinase 5 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK4 1
38051674 10.1021/acs.jmedchem.3c01888 Dual specificity protein kinase CLK1 1
37487467 10.1021/acs.jmedchem.3c00884 Glycogen synthase kinase-3 beta 1
37487467 10.1021/acs.jmedchem.3c00884 Casein kinase I isoform epsilon 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK4 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK3 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK2 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK1 1

Data from ChEMBL 36 via Core Engine