Detailed information for compound 229434

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.232 | Formula: C12H16NO7P
  • H donors: 4 H acceptors: 8 LogP: -1.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC(C(=O)O)CP(=O)(C(c1ccncc1)O)O
  • InChi: 1S/C12H16NO7P/c14-10(15)2-1-9(11(16)17)7-21(19,20)12(18)8-3-5-13-6-4-8/h3-6,9,12,18H,1-2,7H2,(H,14,15)(H,16,17)(H,19,20)
  • InChiKey: BHRSINMBKPFIII-UHFFFAOYSA-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
Rattus norvegicus Glutamate carboxypeptidase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans similar to transferrin receptor Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %
Candida albicans similar to secretory protein Ssp134p Glutamate carboxypeptidase II   752 aa 717 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis isoleucine--tRNA ligase 0.0026 0.0405 0.5
Echinococcus multilocularis X box binding protein 1 0.0279 1 1
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0026 0.0405 0.5
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0026 0.0405 0.037
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.3478 0.3202
Loa Loa (eye worm) hypothetical protein 0.0026 0.0405 0.037
Onchocerca volvulus 0.002 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.5192 0.899
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0026 0.0405 0.021
Loa Loa (eye worm) hypothetical protein 0.0111 0.3628 0.6174
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0026 0.0405 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.009 0.2843 1
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0026 0.0405 0.5
Giardia lamblia Isoleucyl-tRNA synthetase 0.0026 0.0405 0.5
Leishmania major isoleucyl-tRNA synthetase, putative 0.0026 0.0405 0.5
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0026 0.0405 0.5
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.009 0.2843 1
Treponema pallidum isoleucyl-tRNA synthetase 0.0026 0.0405 0.5
Mycobacterium tuberculosis Possible DNA glycosylase 0.009 0.2843 1
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.009 0.2843 1
Schistosoma mansoni hypothetical protein 0.0279 1 1
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0026 0.0405 0.1425
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0026 0.0405 0.5
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0026 0.0405 0.5
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0026 0.0405 0.021
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.009 0.2843 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.009 0.2843 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.5753 1
Brugia malayi isoleucyl-tRNA synthetase 0.0026 0.0405 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.5602 0.5513
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0099 0.3185 1
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0026 0.0405 0.5
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0016 0.0063 0.022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 nM Inhibitory concentration against rat brain NAALADase (Folate hydrolase) ChEMBL. 11708918
IC50 (binding) = 10 nM Inhibitory concentration against rat brain NAALADase (Folate hydrolase) ChEMBL. 11708918

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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