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Compound Detail

CHEMBL3774448

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O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774448
Phase Preclinical
Structure Type MOL
InChI Key ZFGAUFCQRUSRCF-XFFZJAGNSA-N
15
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.72
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.64
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 C13H8N2OS2
MW 272.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.79

Activity Summary

IC50 16 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.64 8.64 2.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.59 8.59 2.6 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 7.89 7.89 12.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.79 7.79 16.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.75 7.75 17.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.7 6.775 20.0 2
Casein kinase II
CHEMBL2095191
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.22 7.22 60.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.22 7.22 60.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 7.06 7.06 86.6 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.99 6.99 103.0 1
Myosin light chain kinase 2, skeletal/cardiac muscle
CHEMBL2777
 IC50 6.8 6.8 157.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.7 200.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.7 6.7 200.0 1
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 6.59 6.59 259.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2.3 nM 8.64 Inhibition of PI3K p110gamma (unknown origin) 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.6 nM 8.59 Inhibition of PI3K p110alpha (unknown origin) 26896709
Serine/threonine-protein kinase 17A IC50 = 12.8 nM 7.89 Inhibition of STK17A (unknown origin) 26896709
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.1 nM 7.79 Inhibition of PI3K p110delta (unknown origin) 26896709
Dual specificity protein kinase CLK4 IC50 = 17.8 nM 7.75 Inhibition of full length recombinant human GST-tagged CLK4 expressed in baculov... 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 20.0 nM 7.7 Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain e... 26896709
Casein kinase II IC50 = 40.0 nM 7.4 Inhibition of CK2 (unknown origin) using RRRDDDSDDD-NH2 as susbtrate incubated f... 26896709
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 1B IC50 = 60.0 nM 7.22 Inhibition of full length recombinant human GST-tagged DYRK1B expressed in insec... 26896709
Dual specificity protein kinase CLK3 IC50 = 86.6 nM 7.06 Inhibition of recombinant human GST-tagged CLK3 expressed in baculovirus express... 26896709
Serine/threonine-protein kinase pim-1 IC50 = 103.0 nM 6.99 Inhibition of PIM1 (unknown origin) 26896709
Myosin light chain kinase 2, skeletal/cardiac muscle IC50 = 157.0 nM 6.8 Inhibition of full length recombinant human N-terminal GST-tagged MLCK expressed... 26896709
Dual specificity protein kinase CLK1 IC50 = 200.0 nM 6.7 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 26896709
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Growth inhibition of human U87MG cells after 4 days by MTT assay 26896709
Serine/threonine-protein kinase haspin IC50 = 259.0 nM 6.59 Inhibition of Haspin (unknown origin) 26896709
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1400.0 nM 5.85 Inhibition of tetracycline-inducible EGFP-DYRK1A (unknown origin) expressed in H... 26896709

Literature References

PubMed DOI Target Context # Activities
26896709 10.1016/j.ejmech.2016.02.017 Myosin light chain kinase 2, skeletal/cardiac muscle 3
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK4 2
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase 17A 2
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase pim-1 2
26896709 10.1016/j.ejmech.2016.02.017 Serine/threonine-protein kinase haspin 2
26896709 10.1016/j.ejmech.2016.02.017 Epidermal growth factor receptor 2
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
26896709 10.1016/j.ejmech.2016.02.017 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK3 2
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 NON-PROTEIN TARGET 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
26896709 10.1016/j.ejmech.2016.02.017 Cyclin-dependent kinase 5/CDK5 activator 1 1
26896709 10.1016/j.ejmech.2016.02.017 Dual specificity protein kinase CLK2 1
26896709 10.1016/j.ejmech.2016.02.017 Protein kinase C beta type 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 2 1
26896709 10.1016/j.ejmech.2016.02.017 Casein kinase II 1

Data from ChEMBL 36 via Core Engine