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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.