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Compound Detail

CHEMBL5413503

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Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413503
Phase Preclinical
Structure Type MOL
InChI Key RVYFLJXKEYHVBR-IUXPMGMMSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.53
ALogP
5
HBA
2
HBD
66.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4OS
MW 362.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

IC50 6 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.85 7.85 14.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.75 7.75 18.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.51 7.51 31.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.92 6.92 120.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.22 6.22 595.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 14.0 nM 7.85 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity protein kinase CLK1 IC50 = 18.0 nM 7.75 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK2 IC50 = 31.0 nM 7.51 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 120.0 nM 6.92 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 595.0 nM 6.22 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK3 IC50 = 1240.0 nM 5.91 Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ... 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