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Compound Detail

CHEMBL5418722

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O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418722
Phase Preclinical
Structure Type MOL
InChI Key BWNQBFHVFFZHMR-SWNXQHNESA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
3.33
ALogP
6
HBA
3
HBD
95.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O2S
MW 461.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.0 9.0 1.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 8.7 8.7 2.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 8.7 8.7 2.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.3 8.3 5.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 8.1 8.1 8.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 7.62 7.62 24.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.21 7.21 62.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 4
CHEMBL1075115
 IC50 6.57 6.57 270.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.44 6.44 366.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 6.18 6.18 658.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.84 5.84 1446.0 1
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 5.64 5.64 2267.0 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 = 1.0 nM 9.0 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK2 IC50 = 2.0 nM 8.7 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity protein kinase CLK4 IC50 = 2.0 nM 8.7 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 5.0 nM 8.3 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK1 IC50 = 8.0 nM 8.1 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 24.0 nM 7.62 Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 62.0 nM 7.21 Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 = 270.0 nM 6.57 Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub... 37487467
Glycogen synthase kinase-3 beta IC50 = 366.0 nM 6.44 Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r... 37487467
Dual specificity protein kinase CLK3 IC50 = 658.0 nM 6.18 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 37487467
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1446.0 nM 5.84 Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue... 37487467
Casein kinase I isoform epsilon IC50 = 2267.0 nM 5.64 Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incu... 37487467

Literature References

PubMed DOI Target Context # Activities
37487467 10.1021/acs.jmedchem.3c00884 Casein kinase I isoform epsilon 1
37487467 10.1021/acs.jmedchem.3c00884 Cyclin-dependent kinase 5/CDK5 activator 1 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK1 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK2 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK3 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity protein kinase CLK4 1
37487467 10.1021/acs.jmedchem.3c00884 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 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 2 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 4 1
37487467 10.1021/acs.jmedchem.3c00884 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine