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Compound Detail

CHEMBL5403642

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

Basic Information

ChEMBL ID CHEMBL5403642
Phase Preclinical
Structure Type MOL
InChI Key CHQYAWLKOUOTQO-XKBFBRDOSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
2.77
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O2S
MW 358.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 20 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.57 7.405 27.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.45 7.085 35.9 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.26 7.21 55.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.21 6.125 610.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.18 6.16 657.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.78 5.75 1651.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.7 5.65 2017.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.68 5.645 2076.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 5.53 5.485 2952.0 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.33 5.33 4694.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.33 5.33 4694.0 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 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 35.9 nM 7.45 Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK1 IC50 = 55.0 nM 7.26 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK4 IC50 = 57.8 nM 7.24 Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity protein kinase CLK1 IC50 = 69.3 nM 7.16 Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 189.0 nM 6.72 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK2 IC50 = 610.0 nM 6.21 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 657.0 nM 6.18 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 723.2 nM 6.14 Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A... 38051674
Dual specificity protein kinase CLK2 IC50 = 906.6 nM 6.04 Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 1651.0 nM 5.78 Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 1895.0 nM 5.72 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity protein kinase CLK3 IC50 = 2017.0 nM 5.7 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 2076.0 nM 5.68 Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 2432.0 nM 5.61 Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity protein kinase CLK3 IC50 = 2518.0 nM 5.6 Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga... 38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 2952.0 nM 5.53 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 3618.0 nM 5.44 Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g... 38051674
Glycogen synthase kinase-3 beta IC50 = 4694.0 nM 5.33 Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r... 37487467
Glycogen synthase kinase-3 IC50 = 4694.0 nM 5.33 Inhibition of human recombinant GSK3 assessed as incorporation of 33Pi using [ga... 38051674

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