Detailed information for compound 1573424

Basic information

Technical information
  • TDR Targets ID: 1573424
  • Name: 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-2 -sulfanylidene-7H-purin-6-one
  • MW: 319.405 | Formula: C13H13N5OS2
  • H donors: 1 H acceptors: 3 LogP: 1.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c2[nH]c(nc2c(=O)n(c1=S)C)SCc1cccnc1
  • InChi: 1S/C13H13N5OS2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)21-7-8-4-3-5-14-6-8/h3-6H,7H2,1-2H3,(H,15,16)
  • InChiKey: OCFFPNDSXCDKMN-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,3-dimethyl-8-(3-pyridylmethylsulfanyl)-2-thioxo-7H-purin-6-one
  • 1,3-dimethyl-8-(3-pyridylmethylthio)-2-thioxo-7H-purin-6-one
  • 6466-15-5
  • 8-[(3-Pyridylmethyl)thio]-2-thiotheophylline
  • NSC99664
  • Theophylline, 8-[(3-pyridylmethyl)thio]-2-thio-
  • 8-((3-Pyridylmethyl)thio)-2-thiotheophylline
  • BRN 1156853
  • NSC 99664
  • Theophylline, 8-((3-pyridylmethyl)thio)-2-thio-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus thioredoxin glutathione reductase 0.0191 1 1
Plasmodium falciparum lysophospholipase, putative 0.0173 0.8756 0.815
Echinococcus multilocularis thioredoxin glutathione reductase 0.0191 1 1
Leishmania major DNA topoisomerase ii 0.0159 0.7827 0.6768
Trichomonas vaginalis conserved hypothetical protein 0.0177 0.9044 1
Toxoplasma gondii hypothetical protein 0.0177 0.9044 0.8578
Trichomonas vaginalis conserved hypothetical protein 0.0173 0.8756 0.9501
Plasmodium falciparum glutathione reductase 0.0191 1 1
Brugia malayi Thioredoxin reductase 0.0191 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0173 0.8756 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0098 0.3687 0.0612
Schistosoma mansoni DNA topoisomerase II 0.0168 0.8443 0.7684
Mycobacterium ulcerans lysophospholipase 0.0173 0.8756 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0168 0.8443 0.8141
Giardia lamblia DNA topoisomerase II 0.016 0.7848 1
Leishmania major mitochondrial DNA topoisomerase II 0.0189 0.9839 0.976
Mycobacterium ulcerans hypothetical protein 0.0173 0.8756 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0159 0.7827 0.6768
Trichomonas vaginalis DNA topoisomerase II, putative 0.0168 0.8443 0.8958
Loa Loa (eye worm) thioredoxin reductase 0.0191 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0173 0.8756 0.9501
Loa Loa (eye worm) hypothetical protein 0.0114 0.4755 0.3699
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0173 0.8756 0.9501
Plasmodium vivax DNA gyrase subunit B, putative 0.0098 0.3687 0.0612
Mycobacterium tuberculosis Possible lysophospholipase 0.0173 0.8756 0.815
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0189 0.9839 0.976
Trypanosoma cruzi trypanothione reductase, putative 0.0191 1 1
Plasmodium vivax unspecified product 0.0177 0.9044 0.8578
Trypanosoma cruzi monoglyceride lipase, putative 0.0173 0.8756 0.815
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0189 0.9839 0.976
Plasmodium vivax DNA topoisomerase II, putative 0.0168 0.8443 0.7684
Plasmodium falciparum DNA topoisomerase 2 0.0168 0.8443 0.7684
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0092 0.3276 0.3741
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0098 0.3687 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0173 0.8756 0.9501
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0177 0.9044 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0168 0.8443 0.7684
Loa Loa (eye worm) hypothetical protein 0.0114 0.4755 0.3699
Plasmodium falciparum esterase, putative 0.0177 0.9044 0.8578
Plasmodium falciparum lysophospholipase, putative 0.0173 0.8756 0.815
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0173 0.8756 0.5217
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0159 0.7827 0.6768
Trypanosoma cruzi DNA topoisomerase II, putative 0.0159 0.7827 0.6768
Leishmania major monoglyceride lipase, putative 0.0173 0.8756 0.815
Trypanosoma cruzi DNA topoisomerase II, putative 0.0159 0.7827 0.6768
Plasmodium vivax glutathione reductase, putative 0.0191 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0191 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0173 0.8756 0.9501
Plasmodium falciparum esterase, putative 0.0173 0.8756 0.815
Plasmodium falciparum thioredoxin reductase 0.0191 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0168 0.8443 0.8129
Toxoplasma gondii thioredoxin reductase 0.0191 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0173 0.8756 0.5217
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0114 0.4744 0.5
Plasmodium vivax lysophospholipase, putative 0.0177 0.9044 0.8578
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0114 0.4744 0.5
Plasmodium falciparum lysophospholipase, putative 0.0173 0.8756 0.815
Trypanosoma brucei monoglyceride lipase, putative 0.0173 0.8756 0.815
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0114 0.4744 0.5
Plasmodium vivax PST-A protein 0.0173 0.8756 0.815
Trypanosoma brucei DNA topoisomerase ii 0.0189 0.9839 0.976
Leishmania major trypanothione reductase 0.0191 1 1
Trypanosoma brucei trypanothione reductase 0.0191 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0092 0.3276 0.7054
Plasmodium vivax thioredoxin reductase, putative 0.0191 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0168 0.8443 0.7684
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0098 0.3687 1
Plasmodium falciparum esterase, putative 0.0177 0.9044 0.8578
Trichomonas vaginalis conserved hypothetical protein 0.0173 0.8756 0.9501
Plasmodium falciparum DNA gyrase subunit B 0.0098 0.3687 0.0612
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0173 0.8756 0.9501
Chlamydia trachomatis DNA gyrase subunit B 0.0098 0.3687 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0173 0.8756 0.9501
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0098 0.3687 0.0612
Loa Loa (eye worm) glutathione reductase 0.0191 1 1
Plasmodium falciparum lysophospholipase, putative 0.0177 0.9044 0.8578
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0168 0.8443 0.8141
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0168 0.8443 0.7684
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0092 0.3276 0.1976
Brugia malayi Probable DNA topoisomerase II 0.0168 0.8443 0.8141
Trypanosoma brucei monoglyceride lipase, putative 0.0173 0.8756 0.815
Mycobacterium ulcerans DNA gyrase subunit B 0.0098 0.3687 0.0751

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

No literature references available for this target.

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