Detailed information for compound 992789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.259 | Formula: C13H14N2O7
  • H donors: 1 H acceptors: 3 LogP: 1.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
  • InChi: 1S/C13H14N2O7/c16-13(14-8-4-2-1-3-5-8)21-9-6-19-12-10(22-15(17)18)7-20-11(9)12/h1-5,9-12H,6-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1
  • InChiKey: JXYMUQJVIDVACG-IRCOFANPSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni bile acid beta-glucosidase-related 0.0212 0.3349 0.3794
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0.0526 0.0489
Onchocerca volvulus 0.0083 0.0548 0.0653
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0076 0.0385 0.0348
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Schistosoma mansoni beta-galactosidase 0.0161 0.2234 0.2531
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0082 0.0526 1
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Echinococcus granulosus ceramide glucosyltransferase 0.0243 0.4023 0.4319
Brugia malayi Glycosyl hydrolases family 31 protein 0.0082 0.0526 0.0526
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0519 1 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0212 0.3349 0.3596
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0082 0.0526 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0487 0.9314 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0083 0.0548 0.0621
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0083 0.0547 1
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Leishmania major alpha glucosidase II subunit, putative 0.0082 0.0526 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0082 0.0526 0.0564
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0526 0.9586
Echinococcus multilocularis lysosomal alpha mannosidase 0.0083 0.0547 0.0587
Loa Loa (eye worm) hypothetical protein 0.006 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0161 0.2234 0.2234
Schistosoma mansoni alpha-glucosidase 0.0465 0.8827 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0082 0.0526 0.0489
Schistosoma mansoni cathepsin D (A01 family) 0.0076 0.0385 0.0436
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0082 0.0526 0.0526
Echinococcus multilocularis bile acid beta glucosidase 0.0212 0.3349 0.3596
Plasmodium falciparum plasmepsin VI 0.0076 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0385 0.0385
Echinococcus granulosus lysosomal alpha glucosidase 0.0487 0.9314 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.007 0.0248 0.4111
Brugia malayi Glycosyl hydrolases family 31 protein 0.006 0.0039 0.0039
Schistosoma mansoni alpha-glucosidase 0.0465 0.8827 1
Loa Loa (eye worm) hypothetical protein 0.0272 0.4654 0.4654
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0243 0.4023 0.5106
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0.0526 0.0489
Schistosoma mansoni alpha glucosidase 0.0082 0.0526 0.0595
Echinococcus granulosus lysosomal alpha mannosidase 0.0083 0.0547 0.0587
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0.0526 0.0489
Echinococcus granulosus beta galactosidase 0.0161 0.2234 0.2399
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0082 0.0526 0.0489
Schistosoma mansoni ceramide glucosyltransferase 0.0243 0.4023 0.4557
Plasmodium falciparum plasmepsin I 0.0076 0.0385 1
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Echinococcus granulosus bile acid beta glucosidase 0.0212 0.3349 0.3596
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Plasmodium vivax plasmepsin IV, putative 0.0076 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.1851 0.1851
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0.0526 0.0489
Echinococcus granulosus neutral alpha glucosidase AB 0.0082 0.0526 0.0564
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0082 0.0526 1
Loa Loa (eye worm) ceramide glucosyltransferase 0.0243 0.4023 0.4023
Plasmodium vivax aspartyl proteinase, putative 0.0076 0.0385 1
Trypanosoma brucei glucosidase, putative 0.0082 0.0526 0.9586
Echinococcus granulosus non lysosomal glucosylceramidase 0.0212 0.3349 0.3596
Schistosoma mansoni bile acid beta-glucosidase-related 0.0212 0.3349 0.3794
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0076 0.0385 0.0436
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Giardia lamblia Ceramide glucosyltransferase 0.011 0.1134 0.5
Plasmodium falciparum plasmepsin IV 0.0076 0.0385 1
Trichomonas vaginalis glucosylceramidase, putative 0.0359 0.6525 0.6512
Schistosoma mansoni ceramide glucosyltransferase 0.0243 0.4023 0.4557
Loa Loa (eye worm) hypothetical protein 0.0083 0.0548 0.0548
Onchocerca volvulus 0.0419 0.784 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0487 0.9314 0.9314
Trichomonas vaginalis sucrase-isomaltase, putative 0.0082 0.0526 0.0489
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0083 0.0547 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0487 0.9314 1
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0082 0.0526 0.9586
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0083 0.0548 0.0588
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0.0526 0.0489
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0083 0.0547 0.0619
Echinococcus multilocularis ceramide glucosyltransferase 0.0243 0.4023 0.4319
Plasmodium falciparum plasmepsin II 0.0076 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0187 0.0187
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0083 0.0548 0.0548
Trichomonas vaginalis glucosylceramidase, putative 0.0359 0.6525 0.6512
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0083 0.0547 1
Onchocerca volvulus Glucosylceramidase homolog 0.034 0.6127 0.7804
Trichomonas vaginalis glucosylceramidase, putative 0.0519 1 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0076 0.0385 0.0414
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0076 0.0385 0.0385
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0487 0.9314 0.9314
Brugia malayi Ceramide glucosyltransferase 0.0243 0.4023 0.4023
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0076 0.0385 0.0414
Echinococcus multilocularis L aminoadipate semialdehyde 0.0083 0.0548 0.0588
Trichomonas vaginalis maltase-glucoamylase, putative 0.0082 0.0526 0.0489
Schistosoma mansoni cathepsin D (A01 family) 0.0076 0.0385 0.0436
Trichomonas vaginalis glucosylceramidase, putative 0.034 0.6127 0.6112
Echinococcus multilocularis beta galactosidase 0.0161 0.2234 0.2399

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 23 % Inhibition of electric eel AchE at 100 uM by Ellman's method ChEMBL. 18817366
Inhibition (binding) = 37 % Inhibition of human plasma BuchE at 100 uM by Ellman's method ChEMBL. 18817366

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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