Detailed information for compound 1999522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.51 | Formula: C20H26N4O3S
  • H donors: 4 H acceptors: 3 LogP: 0.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC([C@@H](CO)O)CN(Cc1c[nH]c2c1nc[nH]c2=O)Cc1ccccc1
  • InChi: 1S/C20H26N4O3S/c1-28-12-16(17(26)11-25)10-24(8-14-5-3-2-4-6-14)9-15-7-21-19-18(15)22-13-23-20(19)27/h2-7,13,16-17,21,25-26H,8-12H2,1H3,(H,22,23,27)/t16?,17-/m1/s1
  • InChiKey: GMTNOMALWYVUCZ-ZYMOGRSISA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purine nucleoside phosphorylase Starlite/ChEMBL No references
Plasmodium falciparum purine nucleoside phosphorylase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Onchocerca volvulus Purine nucleoside phosphorylase homolog 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 granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Babesia bovis phosphorylase family protein Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus granulosus purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Plasmodium berghei purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
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
Mycobacterium tuberculosis 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
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Toxoplasma gondii Purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
Neospora caninum hypothetical protein Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus granulosus purine nucleoside phosphorylase 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
Plasmodium vivax purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Plasmodium falciparum purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
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 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
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family 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
Entamoeba histolytica purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Loa Loa (eye worm) hypothetical protein 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
Trichomonas vaginalis purine nucleoside phosphorylase I, putative Get druggable targets OG5_128114 All targets in OG5_128114
Plasmodium yoelii purine nucleoside phosphorylase Get druggable targets OG5_130516 All targets in OG5_130516
Treponema pallidum uridine phosphorylase (udp) Get druggable targets OG5_130516 All targets in OG5_130516
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Trichomonas vaginalis purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Echinococcus multilocularis purine nucleoside phosphorylase Get druggable targets OG5_128114 All targets in OG5_128114
Plasmodium knowlesi purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
Trichomonas vaginalis purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516
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
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate Get druggable targets OG5_128114 All targets in OG5_128114
Treponema pallidum purine nucleoside phosphorylase (deoD) Get druggable targets OG5_130516 All targets in OG5_130516
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
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
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) Get druggable targets OG5_128114 All targets in OG5_128114
Theileria parva purine nucleoside phosphorylase, putative Get druggable targets OG5_130516 All targets in OG5_130516

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
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0186 0.7117 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0186 0.7117 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0186 0.7117 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0186 0.7117 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0211 1 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0211 1 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0211 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0186 0.7117 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0186 0.7117 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0211 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0211 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0211 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0211 1 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0211 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0186 0.7117 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0186 0.7117 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0186 0.7117 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0186 0.7117 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 22 nM Inhibition Assay BINDINGDB. No reference
Kd (binding) = 1100 nM BindingDB_Patents: Inhibition Assay. The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation u =(kcat x S)/(Km(1+l/Kd)+S), where u  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium. 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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