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Compound Detail

CHEMBL3774704

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O=C1OCC/C1=C\c1ccc2ncsc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774704
Phase Preclinical
Structure Type MOL
InChI Key FMOOGIYSVBVFIT-WEVVVXLNSA-N
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.63
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9NO2S
MW 231.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.35

Activity Summary

IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.22 7.22 60.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.89 6.795 130.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.98 5.98 1050.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 60.0 nM 7.22 Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 130.0 nM 6.89 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 200.0 nM 6.7 Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in H... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1050.0 nM 5.98 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709

Literature References

PubMed DOI Target Context # Activities
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
26896709 10.1016/j.ejmech.2016.02.017 Epidermal growth factor receptor 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK1 1
26896709 10.1016/j.ejmech.2016.02.017 Casein kinase II 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
26896709 10.1016/j.ejmech.2016.02.017 Protein kinase C beta type 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase 17A 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase pim-1 1
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase haspin 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26896709 10.1016/j.ejmech.2016.02.017 Plasma 1
26896709 10.1016/j.ejmech.2016.02.017 HEK293 1

Data from ChEMBL 36 via Core Engine