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Compound Detail

CHEMBL5408047

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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 CHEMBL5408047
Phase Preclinical
Structure Type MOL
InChI Key YSBCFQVEEKUZSU-JVXNRYDGSA-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 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.87 7.835 13.5 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.8 7.79 16.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.42 7.395 38.1 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.41 7.36 38.7 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.24 7.14 58.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.32 6.29 473.9 2
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.31 6.22 493.4 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.55 5.425 2843.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 5.29 5.24 5177.0 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.09 5.09 8165.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.03 5.03 9375.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 13.5 nM 7.87 Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity protein kinase CLK4 IC50 = 16.0 nM 7.8 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 16.0 nM 7.8 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 16.5 nM 7.78 Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 38.1 nM 7.42 Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK1 IC50 = 38.7 nM 7.41 Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 43.0 nM 7.37 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK1 IC50 = 49.0 nM 7.31 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK2 IC50 = 58.0 nM 7.24 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity protein kinase CLK2 IC50 = 91.4 nM 7.04 Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity protein kinase CLK3 IC50 = 473.9 nM 6.32 Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 493.4 nM 6.31 Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity protein kinase CLK3 IC50 = 546.0 nM 6.26 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 745.0 nM 6.13 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 2843.0 nM 5.55 Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 4977.0 nM 5.3 Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 5177.0 nM 5.29 Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 6494.0 nM 5.19 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Glycogen synthase kinase-3 IC50 = 8165.0 nM 5.09 Inhibition of human recombinant GSK3 assessed as incorporation of 33Pi using [ga... 38051674
Glycogen synthase kinase-3 beta IC50 = 9375.0 nM 5.03 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