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Compound Detail

CHEMBL3775754

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

Basic Information

ChEMBL ID CHEMBL3775754
Phase Preclinical
Structure Type MOL
InChI Key KVKWXEDCCDYLBI-BAQGIRSFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.64
ALogP
4
HBA
2
HBD
54.0
PSA (Ų)
0.61
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 C11H7N3OS2
MW 261.33
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.47

Activity Summary

IC50 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.7 7.7 20.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.16 6.16 700.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.05 6.05 900.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 5.82 5.82 1500.0 1
Casein kinase II
CHEMBL2095191
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 20.0 nM 7.7 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 700.0 nM 6.16 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 900.0 nM 6.05 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human N-terminal GST-tagged DYRK2 expressed in Escheri... 26896709
Casein kinase II IC50 = 2400.0 nM 5.62 Inhibition of CK2 (unknown origin) using RRRDDDSDDD-NH2 as susbtrate incubated f... 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 Unchecked 1

Data from ChEMBL 36 via Core Engine