Detailed information for compound 511320

Basic information

Technical information
  • TDR Targets ID: 511320
  • Name: (2-methylthieno[3,2-d]pyrimidin-4-yl)-thiophe n-2-ylmethanone
  • MW: 260.335 | Formula: C12H8N2OS2
  • H donors: 0 H acceptors: 3 LogP: 3.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc2ccsc2c(n1)C(=O)c1cccs1
  • InChi: 1S/C12H8N2OS2/c1-7-13-8-4-6-17-12(8)10(14-7)11(15)9-3-2-5-16-9/h2-6H,1H3
  • InChiKey: YXSSKMYRHDMREO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-methylthieno[3,2-d]pyrimidin-4-yl)-(2-thienyl)methanone
  • (2-methyl-4-thieno[3,2-d]pyrimidinyl)-(2-thienyl)methanone
  • (2-methylthieno[3,2-d]pyrimidin-4-yl)-thiophen-2-yl-methanone
  • (2-methylthieno[2,3-e]pyrimidin-4-yl)-thiophen-2-ylmethanone
  • (2-methylthieno[2,3-e]pyrimidin-4-yl)-(2-thienyl)methanone
  • (2-methyl-4-thieno[2,3-e]pyrimidinyl)-(2-thienyl)methanone
  • (2-methylthieno[2,3-e]pyrimidin-4-yl)-thiophen-2-yl-methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL 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
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0587 0.3027 0.3027
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.115 0.6016 1
Plasmodium falciparum carbonic anhydrase 0.0587 0.3027 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0045 0.0153 0.0134
Schistosoma mansoni intermediate filament proteins 0.003 0.0074 0.0051
Loa Loa (eye worm) hypothetical protein 0.0587 0.3027 0.3027
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0587 0.3027 0.4763
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0587 0.3027 0.4763
Mycobacterium ulcerans carbonic anhydrase 0.1738 0.9136 0.9613
Schistosoma mansoni carbonic anhydrase 0.1807 0.9503 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1214 0.6355 0.6679
Onchocerca volvulus 0.0075 0.0314 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0587 0.3027 0.4763
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1214 0.6355 1
Echinococcus granulosus lamin 0.003 0.0074 0.0076
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0026 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0026 0.0026
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0075 0.0314 0.0316
Echinococcus granulosus carbonic anhydrase II 0.1214 0.6355 1
Echinococcus granulosus carbonic anhydrase 0.0587 0.3027 0.4742
Schistosoma mansoni lamin 0.003 0.0074 0.0051
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1081 0.5649 0.9387
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1807 0.9503 1
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0045 0.0153 0.0212
Echinococcus granulosus intermediate filament protein 0.003 0.0074 0.0076
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0026 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0314 0.0316
Brugia malayi intermediate filament protein 0.003 0.0074 0.0116
Schistosoma mansoni lamin 0.003 0.0074 0.0051
Toxoplasma gondii hypothetical protein 0.0587 0.3027 1
Echinococcus multilocularis carbonic anhydrase 0.0587 0.3027 0.4742
Wolbachia endosymbiont of Brugia malayi carbonic anhydrase 0.0045 0.0153 0.418
Echinococcus granulosus carbonic anhydrase 0.0587 0.3027 0.4742
Schistosoma mansoni hypothetical protein 0.0057 0.022 0.0205
Echinococcus multilocularis carbonic anhydrase 0.0587 0.3027 0.4742
Leishmania major carbonic anhydrase-like protein 0.1214 0.6355 0.6679
Trypanosoma cruzi hypothetical protein, conserved 0.0045 0.0153 0.0201
Echinococcus multilocularis lamin dm0 0.003 0.0074 0.0076
Echinococcus granulosus geminin 0.0188 0.0914 0.1403
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0026 0.004
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1214 0.6355 0.6679
Trichomonas vaginalis conserved hypothetical protein 0.1738 0.9136 1
Trypanosoma cruzi hypothetical protein, conserved 0.0045 0.0153 0.0201
Entamoeba histolytica carbonic anhydrase, putative 0.1807 0.9503 1
Echinococcus multilocularis carbonic anhydrase 0.0587 0.3027 0.4742
Mycobacterium ulcerans carbonic anhydrase 0.1807 0.9503 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0071 0.0071
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0078 0.0329 1
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0078 0.0329 0.0507
Loa Loa (eye worm) intermediate filament protein 0.003 0.0074 0.0074
Leishmania major carbonic anhydrase family protein, putative 0.1807 0.9503 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0074 0.0074
Echinococcus multilocularis lamin 0.003 0.0074 0.0076
Trypanosoma brucei carbonic anhydrase-like protein 0.1214 0.6355 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0587 0.3027 0.4763
Entamoeba histolytica acetyltransferase, putative 0.0078 0.0329 0.032
Trypanosoma brucei hypothetical protein, conserved 0.0045 0.0153 0.0201
Echinococcus granulosus dynactin 5 p25 0.0078 0.0329 0.048
Schistosoma mansoni hypothetical protein 0.0188 0.0914 0.0937
Trichomonas vaginalis conserved hypothetical protein 0.1738 0.9136 1
Echinococcus multilocularis geminin 0.0188 0.0914 0.1403
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0587 0.3027 0.3027
Echinococcus granulosus lamin dm0 0.003 0.0074 0.0076
Loa Loa (eye worm) carbonic anhydrase 3 0.1214 0.6355 0.6355
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0587 0.3027 0.4763
Mycobacterium ulcerans hypothetical protein 0.0045 0.0153 0.0134
Echinococcus granulosus carbonic anhydrase 0.0587 0.3027 0.4742
Schistosoma mansoni hypothetical protein 0.0188 0.0914 0.0937
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0074 0.0116
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0048 0.0048
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0026 0.5
Echinococcus multilocularis carbonic anhydrase II 0.1214 0.6355 1
Schistosoma mansoni carbonic anhydrase 0.0587 0.3027 0.3167
Schistosoma mansoni carbonic anhydrase-related 0.0587 0.3027 0.3167
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0657 0.3401 0.5635
Echinococcus multilocularis musashi 0.003 0.0074 0.0076
Leishmania major hypothetical protein, conserved 0.0045 0.0153 0.0134
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0078 0.0329 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1214 0.6355 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1214 0.6355 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0074 0.0074
Schistosoma mansoni carbonic anhydrase-related 0.0587 0.3027 0.3167
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1214 0.6355 0.6355
Schistosoma mansoni carbonic anhydrase-related 0.0587 0.3027 0.3167
Entamoeba histolytica ankyrin, putative 0.0078 0.0329 0.032
Schistosoma mansoni hypothetical protein 0.0587 0.3027 0.3167
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1214 0.6355 1
Brugia malayi Cytochrome P450 family protein 0.0025 0.0048 0.0076
Mycobacterium ulcerans transferase 0.0075 0.0314 0.0304

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 29 nM Binding affinity to human adenosine A2A receptor ChEMBL. 18406614
Ki (binding) = 29 nM Binding affinity to human adenosine A2A receptor ChEMBL. 18406614
Ki (binding) = 487 nM Binding affinity to human adenosine A1 receptor ChEMBL. 18406614
Ki (binding) = 487 nM Binding affinity to human adenosine A1 receptor ChEMBL. 18406614

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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