Detailed information for compound 331178

Basic information

Technical information
  • TDR Targets ID: 331178
  • Name: 2-[2-[[6-[(4-nitrophenyl)methylsulfanyl]purin -9-yl]methyl]phenyl]phenol
  • MW: 469.515 | Formula: C25H19N5O3S
  • H donors: 1 H acceptors: 6 LogP: 5.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1c1ccccc1Cn1cnc2c1ncnc2SCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C25H19N5O3S/c31-22-8-4-3-7-21(22)20-6-2-1-5-18(20)13-29-16-28-23-24(29)26-15-27-25(23)34-14-17-9-11-19(12-10-17)30(32)33/h1-12,15-16,31H,13-14H2
  • InChiKey: DEZFDCMFAWHGOB-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-[[6-[(4-nitrophenyl)methylthio]-9-purinyl]methyl]phenyl]phenol
  • 2-[2-[[6-[(4-nitrobenzyl)thio]purin-9-yl]methyl]phenyl]phenol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 29 (equilibrative nucleoside transporter), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi Nucleoside transporter family protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter protein Get druggable targets OG5_127378 All targets in OG5_127378
Entamoeba histolytica nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Schistosoma japonicum Equilibrative nucleoside transporter 3, putative Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Giardia lamblia Hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei purine nucleoside transporter solute carrier family 29 (equilibrative nucleoside transporter), member 1 456 aa 396 aa 24.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0098 1 1
Echinococcus granulosus caspase 0.0086 0.3854 0.3854
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0098 1 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0081 0.1226 0.1226
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0098 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 1 0.5
Echinococcus multilocularis caspase 0.0086 0.3854 0.3854
Brugia malayi hypothetical protein 0.0098 1 1
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0098 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 1 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0086 0.3854 0.3854
Schistosoma mansoni caspase-7 (C14 family) 0.0086 0.3854 1
Schistosoma mansoni caspase-3 (C14 family) 0.0086 0.3854 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 1 0.5
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0098 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 1 1
Entamoeba histolytica nucleoside transporter, putative 0.0098 1 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0098 1 1
Echinococcus granulosus equilibrative nucleoside transporter 0.0098 1 1
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0098 1 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0086 0.3854 0.3854
Giardia lamblia Hypothetical protein 0.0098 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 196 nM Inhibition of [3H]-NBTI binding to nucleoside transport protein of human erythrocyte membrane ChEMBL. 15481982
Ki (binding) = 196 nM Inhibition of [3H]-NBTI binding to nucleoside transport protein of human erythrocyte membrane ChEMBL. 15481982

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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