Detailed information for compound 45908

Basic information

Technical information
  • TDR Targets ID: 45908
  • Name: 3-benzyl-7H-purine-2,6-dione
  • MW: 242.233 | Formula: C12H10N4O2
  • H donors: 2 H acceptors: 3 LogP: 0.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)n(c2c1[nH]cn2)Cc1ccccc1
  • InChi: 1S/C12H10N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)(H,15,17,18)
  • InChiKey: YWCSDTAKJJLSPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(phenylmethyl)-7H-purine-2,6-dione
  • 3-benzyl-7H-purine-2,6-quinone
  • 3-(benzyl)-7H-purine-2,6-quinone
  • ZINC02436867
  • ChemDiv3_014108
  • IDI1_029906
  • TULIP028795

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purine nucleoside phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Schistosoma mansoni purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Candida albicans similar to human purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein Get druggable targets OG5_128114 All targets in OG5_128114
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) Get druggable targets OG5_128114 All targets in OG5_128114
Schistosoma japonicum Purine nucleoside phosphorylase, putative Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Schistosoma japonicum ko:K03783 purine-nucleoside phosphorylase, putative Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Onchocerca volvulus Purine nucleoside phosphorylase homolog Get druggable targets OG5_128114 All targets in OG5_128114
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Trichomonas vaginalis purine nucleoside phosphorylase I, putative Get druggable targets OG5_128114 All targets in OG5_128114
Mycobacterium ulcerans purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Schistosoma mansoni purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Candida albicans similar to human purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei methylthioadenosine phosphorylase, putative purine nucleoside phosphorylase 289 aa 255 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1331 0.1731
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0032 0.1161 0.1161
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0032 0.1161 0.5
Entamoeba histolytica hypothetical protein 0.0032 0.1161 0.5
Brugia malayi uridine phosphorylase family protein 0.0032 0.1161 0.1161
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0032 0.1161 0.1509
Toxoplasma gondii phosphorylase family protein 0.0032 0.1161 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0032 0.1161 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Echinococcus multilocularis uridine phosphorylase 1 0.0032 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.005 0.2479 0.3222
Schistosoma mansoni methylthioadenosine phosphorylase 0.0032 0.1161 0.1161
Plasmodium falciparum purine nucleoside phosphorylase 0.0032 0.1161 0.5
Schistosoma mansoni uridine phosphorylase 0.0032 0.1161 0.1161
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0032 0.1161 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0154 1 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2479 0.2479
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Treponema pallidum pfs protein (pfs) 0.0032 0.1161 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.0032 0.1161 0.1161
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0122 0.7692 0.7692
Echinococcus multilocularis purine nucleoside phosphorylase 0.0122 0.7692 0.7692
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0154 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0032 0.1161 0.1509
Schistosoma mansoni hypothetical protein 0.0034 0.1331 0.1331
Toxoplasma gondii phosphorylase family protein 0.0032 0.1161 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2479 0.3222
Treponema pallidum uridine phosphorylase (udp) 0.0032 0.1161 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0154 1 1
Chlamydia trachomatis AMP nucleosidase 0.0032 0.1161 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0032 0.1161 0.1161
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0154 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0032 0.1161 0.1161
Schistosoma mansoni uridine phosphorylase 0.0032 0.1161 0.1161
Trypanosoma brucei uridine phosphorylase 0.0032 0.1161 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0032 0.1161 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2479 0.2479
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0122 0.7692 0.7692
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0032 0.1161 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.7692 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0032 0.1161 0.5
Leishmania major methylthioadenosine phosphorylase, putative 0.0032 0.1161 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0032 0.1161 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0154 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0154 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0032 0.1161 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0154 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0154 1 1
Brugia malayi MTAP 0.0032 0.1161 0.1161
Echinococcus granulosus uridine phosphorylase 1 0.0032 0.1161 0.1161
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1331 0.1331
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0154 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.4 uM Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay ChEMBL. 1573639
IC50 (binding) = 13.4 uM Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay ChEMBL. 1573639
IC50 (functional) = 28.6 uM Cytotoxic effect on the growth of human T-and B-lymphoblastoid cell lines(MOLT-4 and MGL-8) evaluated by measuring inhibition of thymidine intake in presence of 10 microM deoxyguanosine ChEMBL. 1573639
IC50 (functional) = 28.6 uM Cytotoxic effect on the growth of human T-and B-lymphoblastoid cell lines(MOLT-4 and MGL-8) evaluated by measuring inhibition of thymidine intake in presence of 10 microM deoxyguanosine ChEMBL. 1573639

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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