Detailed information for compound 1509790

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.502 | Formula: C21H32N4O6
  • H donors: 6 H acceptors: 7 LogP: -1.8 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@@H](NCc2nnn(c2)CCCCCOCc2ccccc2)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C21H32N4O6/c26-17-16(18(27)20(29)21(30)19(17)28)22-11-15-12-25(24-23-15)9-5-2-6-10-31-13-14-7-3-1-4-8-14/h1,3-4,7-8,12,16-22,26-30H,2,5-6,9-11,13H2/t16-,17-,18+,19+,20-,21-
  • InChiKey: WIYNAKZHFFTQNX-XLGNRPJKSA-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 glucosidase, beta, acid Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423

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
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309
Loa Loa (eye worm) TOPoisomerase family member 0.0334 0.1488 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0334 0.1488 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0334 0.1488 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0602 0.4585 0.3639
Giardia lamblia DNA topoisomerase II 0.0305 0.1155 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0334 0.1488 0.5
Brugia malayi Probable DNA topoisomerase II 0.0334 0.1488 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0334 0.1488 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0334 0.1488 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309
Leishmania major mitochondrial DNA topoisomerase II 0.0334 0.1488 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0334 0.1488 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0127 0.0854
Plasmodium falciparum DNA gyrase subunit B 0.0602 0.4585 0.3639
Toxoplasma gondii DNA topoisomerase 2, putative 0.0334 0.1488 0.1388
Entamoeba histolytica DNA topoisomerase II, putative 0.0334 0.1488 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0334 0.1488 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0334 0.1488 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0334 0.1488 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0334 0.1488 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0472 0.3087 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0127 0.0854
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309
Schistosoma mansoni DNA topoisomerase II 0.0334 0.1488 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0334 0.1488 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1236 0.8309

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10 uM Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after 10 mins by fluorometric analysis ChEMBL. 21370884

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.