Detailed information for compound 611133

Basic information

Technical information
  • TDR Targets ID: 611133
  • Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-( 3-methylbutyl)purine-2,6-dione
  • MW: 384.455 | Formula: C18H20N6O2S
  • H donors: 2 H acceptors: 4 LogP: 3.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(Sc2nc3c([nH]2)cccc3)nc2c1c(=O)[nH]c(=O)n2C)C
  • InChi: 1S/C18H20N6O2S/c1-10(2)8-9-24-13-14(23(3)17(26)22-15(13)25)21-18(24)27-16-19-11-6-4-5-7-12(11)20-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H,22,25,26)
  • InChiKey: VTYWCUYHZJEGMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-(1H-benzimidazol-2-ylsulfanyl)-7-isopentyl-3-methyl-purine-2,6-dione
  • 8-(1H-benzimidazol-2-ylthio)-7-isopentyl-3-methylpurine-2,6-dione
  • 8-(1H-benzimidazol-2-ylthio)-7-isoamyl-3-methyl-xanthine
  • Oprea1_539186
  • AG-690/08640056
  • ZINC03037951
  • Oprea1_180668

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
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.3093 1
Brugia malayi MH2 domain containing protein 0.0123 0.3313 0.3313
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0963 0.0963
Mycobacterium tuberculosis Probable reductase 0.0105 0.2733 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7345 0.7345
Brugia malayi TAR-binding protein 0.0254 0.7345 0.7345
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0963 0.0963
Schistosoma mansoni hypothetical protein 0.0164 0.4564 0.4564
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0923 0.0923
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.2733 0.8837
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0038 0.0667 0.0667
Plasmodium falciparum glutathione reductase 0.0046 0.0923 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0038 0.0667 0.0667
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0254 0.7345 0.7155
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7345 0.7345
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3313 0.2835
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0963 0.0963
Schistosoma mansoni inositol transporter 0.0038 0.0667 0.0667
Echinococcus multilocularis tar DNA binding protein 0.0254 0.7345 0.7345
Echinococcus multilocularis high affinity choline transporter 1 0.034 1 1
Treponema pallidum NADH oxidase 0.0016 0 0.5
Schistosoma mansoni sodium/solute symporter 0.0038 0.0667 0.0667
Echinococcus multilocularis solute carrier family 5 0.0038 0.0667 0.0667
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0963 0.0317
Trypanosoma brucei trypanothione reductase 0.0046 0.0923 1
Schistosoma mansoni inositol transporter 0.0038 0.0667 0.0667
Brugia malayi RNA recognition motif domain containing protein 0.0254 0.7345 0.7345
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0 0.5
Echinococcus multilocularis geminin 0.0164 0.4564 0.4564
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7345 0.7345
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.3093 1
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3313 0.2835
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.3093 1
Leishmania major trypanothione reductase 0.0046 0.0923 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.0923 1
Brugia malayi RNA binding protein 0.0254 0.7345 0.7345
Echinococcus granulosus sodium:glucose cotransporter 0.0038 0.0667 0.0667
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0923 0.0923
Brugia malayi glutathione reductase 0.0046 0.0923 0.0923
Schistosoma mansoni high-affinity choline transporter 0.034 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0923 0.2985
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7345 0.7345
Loa Loa (eye worm) TAR-binding protein 0.0254 0.7345 0.7155
Onchocerca volvulus 0.0038 0.0667 0.5
Brugia malayi Thioredoxin reductase 0.0046 0.0923 0.0923
Trichomonas vaginalis mercuric reductase, putative 0.0016 0 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.2733 0.8837
Echinococcus granulosus tar DNA binding protein 0.0254 0.7345 0.7345
Schistosoma mansoni hypothetical protein 0.0164 0.4564 0.4564
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0963 0.0963
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.2733 0.8837
Brugia malayi Sodium:solute symporter family protein 0.0038 0.0667 0.0667
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0963 0.0963
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0963 0.0963
Toxoplasma gondii thioredoxin reductase 0.0046 0.0923 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0923 1
Echinococcus granulosus geminin 0.0164 0.4564 0.4564
Plasmodium falciparum thioredoxin reductase 0.0046 0.0923 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.034 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0038 0.0667 0.0667
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.3093 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0963 0.0963
Trichomonas vaginalis glutathione reductase, putative 0.0016 0 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.0038 0.0667 0.0667
Loa Loa (eye worm) glutathione reductase 0.0046 0.0923 0.0274
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0038 0.0667 0.7228
Echinococcus granulosus high affinity choline transporter 1 0.034 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0923 0.0274
Loa Loa (eye worm) RNA binding protein 0.0254 0.7345 0.7155
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.2733 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0923 1
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7345 0.7345
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.2733 0.8837
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0038 0.0667 0.0667
Echinococcus granulosus solute carrier family 5 0.0038 0.0667 0.0667
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0038 0.0667 0.0667

Activities

No activities found for this compound.

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.