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Compound Detail

CHEMBL3774830

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O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774830
Phase Preclinical
Structure Type MOL
InChI Key DMARRXYRWLAEFB-POHAHGRESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
2.11
ALogP
4
HBA
1
HBD
38.3
PSA (Ų)
0.62
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 C12H9NO2S2
MW 263.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.36

Activity Summary

IC50 6 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 7.0 7.0 100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.0 7.0 100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.52 6.52 300.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.3 6.3 500.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 100.0 nM 7.0 Inhibition of CK2 (unknown origin) using RRRDDDSDDD-NH2 as susbtrate incubated f... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 300.0 nM 6.52 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709
Dual specificity protein kinase CLK1 IC50 = 500.0 nM 6.3 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 1000.0 nM 6.0 Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri... 26896709
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Growth inhibition of human U87MG cells after 4 days by MTT assay 26896709

Literature References

PubMed DOI Target Context # Activities
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 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
26896709 10.1016/j.ejmech.2016.02.017 Protein kinase C beta type 1
26896709 10.1016/j.ejmech.2016.02.017 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine