Detailed information for compound 458234

Basic information

Technical information
  • TDR Targets ID: 458234
  • Name: 2-(4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl) sulfanylacetonitrile
  • MW: 299.371 | Formula: C14H9N3OS2
  • H donors: 0 H acceptors: 2 LogP: 3.18 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCSc1nc2sccc2c(=O)n1c1ccccc1
  • InChi: 1S/C14H9N3OS2/c15-7-9-20-14-16-12-11(6-8-19-12)13(18)17(14)10-4-2-1-3-5-10/h1-6,8H,9H2
  • InChiKey: RSLNJQQEHGQWOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylacetonitrile
  • 2-[(4-oxo-3-phenyl-2-thieno[2,3-d]pyrimidinyl)thio]acetonitrile
  • 2-(4-oxo-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylethanenitrile
  • 2-[(4-keto-3-phenyl-thieno[2,3-d]pyrimidin-2-yl)thio]acetonitrile
  • ZINC06907527
  • T5498786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TK protein kinase 0.0046 0.0001 0.0001
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Brugia malayi hypothetical protein 0.0046 0.0001 0.0001
Leishmania major hypothetical protein, conserved 0.0053 0.0025 0.5
Echinococcus granulosus tyrosine kinase 0.0046 0.0001 0.0001
Brugia malayi Protein kinase domain containing protein 0.0046 0.0001 0.0001
Echinococcus granulosus mitogen-activated protein kinase kinase kinase 9 0.0054 0.0026 0.0026
Schistosoma mansoni growth factor receptor-bound protein 0.0077 0.0097 0.0254
Brugia malayi protein-tyrosine kinase 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0046 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.0069 0.0072 0.0189
Echinococcus granulosus tyrosine kinase 0.0046 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Srms 0.0046 0.0001 0.0001
Echinococcus multilocularis intersectin 2 0.0053 0.0025 0.0025
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0069 0.0072 0.0072
Echinococcus multilocularis transfer RNA-Thr 0.3238 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.3215 0.9928 0.9928
Echinococcus granulosus tyrosine protein kinase Src42A 0.0054 0.0026 0.0026
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0.0025 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Brugia malayi Tyrosine-protein kinase abl-1 0.0069 0.0072 0.0072
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase Srms 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0054 0.0026 0.0026
Brugia malayi Protein kinase domain containing protein 0.0046 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.0069 0.0072 0.0189
Schistosoma mansoni tyrosine kinase 0.0077 0.0098 0.0258
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0069 0.0072 0.0189
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Brugia malayi SH2 domain containing protein 0.0046 0.0001 0.0001
Brugia malayi SRC-1 0.0069 0.0072 0.0072
Echinococcus granulosus growth factor receptor bound protein 2 0.0077 0.0097 0.0097
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0046 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.1261 0.3806 0.3806
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0069 0.0072 0.0072
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0046 0.0046
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0046 0.0046
Echinococcus granulosus tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.3238 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.1238 0.3735 0.3735
Echinococcus granulosus tyrosine protein kinase Src42A 0.0069 0.0072 0.0072
Schistosoma mansoni tyrosine kinase 0.0046 0.0001 0.0004
Echinococcus multilocularis NCK adaptor protein 0.0077 0.0097 0.0097
Schistosoma mansoni dynamin-associated protein 0.0053 0.0025 0.0065
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0046 0.0001 0.0001
Loa Loa (eye worm) SRC-1 0.0069 0.0072 0.0072
Echinococcus multilocularis protein KINase family member (kin 25) 0.1261 0.3806 0.3806
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase shark 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine kinase 0.0046 0.0001 0.0001
Echinococcus granulosus c src tyrosine kinase 0.0069 0.0072 0.0072
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0069 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0053 0.0025 0.0025
Brugia malayi Protein kinase domain containing protein 0.0046 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Src64B 0.0069 0.0072 0.0072
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0069 0.0072 0.0072
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0069 0.0072 0.0072
Brugia malayi Variant SH3 domain containing protein 0.0053 0.0025 0.0025
Echinococcus granulosus tyrosine protein kinase Blk 0.0046 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Btk29A 0.1261 0.3806 0.3806
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0046 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Echinococcus multilocularis tyrosine protein kinase Abl 0.0069 0.0072 0.0072
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Loa Loa (eye worm) TK/ABL protein kinase 0.0046 0.0001 0.0001
Brugia malayi SH2 domain containing protein 0.0046 0.0001 0.0001
Echinococcus multilocularis tyrosine protein kinase Blk 0.0046 0.0001 0.0001
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0069 0.0072 0.0072
Schistosoma mansoni tyrosine kinase 0.1261 0.3806 1
Brugia malayi Protein kinase domain containing protein 0.0046 0.0001 0.0001
Onchocerca volvulus 0.0053 0.0025 1
Schistosoma mansoni tyrosine kinase 0.0069 0.0072 0.0189
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0046 0.0001 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0069 0.0072 0.0072
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Echinococcus granulosus tyrosine protein kinase ABL1 0.0046 0.0001 0.0001
Loa Loa (eye worm) TK/FER protein kinase 0.0046 0.0001 0.0001
Schistosoma mansoni tyrosine kinase 0.0069 0.0072 0.0189
Echinococcus granulosus intersectin 2 0.0053 0.0025 0.0025
Echinococcus multilocularis activated cdc42 kinase 1 0.3238 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0069 0.0072 0.0072
Echinococcus granulosus tyrosine protein kinase Lyn 0.0069 0.0072 0.0072
Brugia malayi Protein kinase domain containing protein 0.0046 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.1238 0.3735 0.3735
Echinococcus granulosus activated cdc42 kinase 1 0.3238 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0069 0.0072 0.0072
Echinococcus granulosus activated cdc42 kinase 1 0.3238 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0069 0.0072 0.0072
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0001 0.0001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0046 0.0046
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0054 0.0026 0.0026
Echinococcus granulosus tyrosine protein kinase shark 0.0046 0.0001 0.0001
Echinococcus multilocularis c src tyrosine kinase 0.0069 0.0072 0.0072
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0069 0.0072 0.0072

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Inhibition of TNFalpha-induced necroptosis in FADD-deficient Jurkat T cells ChEMBL. 17270434
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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