Detailed information for compound 143850

Basic information

Technical information
  • TDR Targets ID: 143850
  • Name: 1,3,7,8-tetramethylpurine-2,6-dione
  • MW: 208.217 | Formula: C9H12N4O2
  • H donors: 0 H acceptors: 3 LogP: -0.03 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
  • InChiKey: LFHHOHMIVKIHMG-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,3,7,8-tetramethylxanthine
  • 832-66-6
  • 1-Methyl-caffeine
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl- (9CI)
  • 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
  • 5-26-14-00172 (Beilstein Handbook Reference)
  • 8-Methylcaffeine
  • BRN 0220502
  • Methylcaffeine
  • Xanthine, 1,3,7,8-tetramethyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL References
Rattus norvegicus 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
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica DNA topoisomerase II, putative 0.0127 0.3739 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.0127 0.3739 1
Echinococcus multilocularis acetylcholinesterase 0.027 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0127 0.3739 0.3633
Trypanosoma cruzi DNA topoisomerase II, putative 0.0114 0.3178 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0046 0.0166 1
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Echinococcus granulosus acetylcholinesterase 0.027 1 1
Loa Loa (eye worm) carboxylesterase 0.027 1 1
Echinococcus granulosus carboxylesterase 5A 0.027 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.2207 1
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.063 0.0472
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0046 0.0166 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1905 0.1769
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0127 0.3739 0.3633
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0114 0.3178 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0042 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0127 0.3739 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0127 0.3739 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0046 0.0166 1
Loa Loa (eye worm) acetylcholinesterase 1 0.027 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0069 0.1191 1
Plasmodium vivax DNA topoisomerase II, putative 0.0127 0.3739 1
Echinococcus multilocularis carboxylesterase 5A 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.063 0.0472
Schistosoma mansoni DNA topoisomerase II 0.0127 0.3739 0.3633
Echinococcus granulosus acetylcholinesterase 0.027 1 1
Leishmania major DNA topoisomerase ii 0.0114 0.3178 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0042 0 0.5
Brugia malayi Probable DNA topoisomerase II 0.0127 0.3739 0.3633
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0127 0.3739 0.3633
Mycobacterium ulcerans carboxylesterase, LipT 0.0046 0.0166 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0114 0.3178 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0092 0.2207 1
Brugia malayi Carboxylesterase family protein 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1905 0.1769
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.2207 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0127 0.3739 0.3633
Giardia lamblia DNA topoisomerase II 0.0122 0.3493 0.5
Echinococcus multilocularis acetylcholinesterase 0.027 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0127 0.3739 0.3633
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0114 0.3178 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.9 uM Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]-PIA as radioligand ChEMBL. 8410976
Ki (binding) = 4.9 uM Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]-PIA as radioligand ChEMBL. 8410976
Ki (binding) = 7.6 uM Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]-CGS-21,680 ChEMBL. 8410976
Ki (binding) = 7.6 uM Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]-CGS-21,680 ChEMBL. 8410976

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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