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Compound Detail

CHEMBL5431414

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O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431414
Phase Preclinical
Structure Type MOL
InChI Key OITUSVUYZAXFTD-AUWJEWJLSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.81
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13F3N4O2S
MW 418.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 6 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.47 7.47 34.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.43 7.43 37.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.91 6.91 124.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.41 6.41 387.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.2 6.2 630.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 34.0 nM 7.47 Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue... 37487467
Dual specificity protein kinase CLK4 IC50 = 37.0 nM 7.43 Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ... 37487467
Dual specificity protein kinase CLK2 IC50 = 124.0 nM 6.91 Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 387.0 nM 6.41 Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 630.0 nM 6.2 Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu... 37487467
Dual specificity protein kinase CLK3 IC50 = 2870.0 nM 5.54 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