Detailed information for compound 288308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.453 | Formula: C18H22N4O10S
  • H donors: 5 H acceptors: 9 LogP: -2.63 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(=O)NCC(=O)O)CSC(=O)OCc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N
  • InChi: 1S/C18H22N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)
  • InChiKey: CLINAENFFBZXRR-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 Glyoxalase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei cytosolic glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania infantum glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Mycobacterium leprae POSSIBLE GLYOXALASE II (HYDROXYACYLGLUTATHIONE HYDROLASE) (GLX II) Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Candida albicans glyoxylase 2 Get druggable targets OG5_127291 All targets in OG5_127291
Neospora caninum hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Echinococcus granulosus hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Toxoplasma gondii hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Theileria parva hydroxyacyl glutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium falciparum cytosolic glyoxalase II Get druggable targets OG5_127291 All targets in OG5_127291
Trichomonas vaginalis beta lactamase domain, putative Get druggable targets OG5_127291 All targets in OG5_127291
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) Get druggable targets OG5_127291 All targets in OG5_127291
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog Get druggable targets OG5_127291 All targets in OG5_127291
Mycobacterium ulcerans glyoxalase II, GloB Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma brucei gambiense hydroxyacylglutathione hydrolase, putative,glyoxalase II Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania donovani glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Mycobacterium tuberculosis Possible glyoxalase II (hydroxyacylglutathione hydrolase) (GLX II) Get druggable targets OG5_127291 All targets in OG5_127291
Loa Loa (eye worm) hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Schistosoma japonicum ko:K01069 hydroxyacylglutathione hydrolase [EC3.1.2.6], putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania braziliensis hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Babesia bovis hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. Get druggable targets OG5_127291 All targets in OG5_127291
Candida albicans glyoxylase 2 Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Echinococcus multilocularis hydroxyacylglutathione hydrolase Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma congolense hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative Get druggable targets OG5_127291 All targets in OG5_127291
Plasmodium knowlesi cytosolic glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291
Leishmania mexicana hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative Get druggable targets OG5_127291 All targets in OG5_127291

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax glyoxalase II, putative Glyoxalase II   309 aa 269 aa 32.0 %
Plasmodium knowlesi glyoxalase II, putative Glyoxalase II   309 aa 269 aa 31.6 %
Plasmodium falciparum targeted glyoxalase II Glyoxalase II   309 aa 270 aa 29.3 %
Brugia malayi metallo-beta-lactamase superfamily protein Glyoxalase II   309 aa 260 aa 33.8 %
Plasmodium yoelii hydroxyacylglutathione hydrolase cytoplasmic Glyoxalase II   309 aa 320 aa 27.8 %
Trypanosoma brucei glyoxalase II Glyoxalase II   309 aa 250 aa 31.2 %
Trypanosoma brucei gambiense hydroxyacylglutathione hydrolase, putative,glyoxalase II Glyoxalase II   309 aa 250 aa 32.4 %
Plasmodium berghei targeted glyoxalase II, putative Glyoxalase II   309 aa 320 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Hydroxyacylglutathione hydrolase, mitochondrial homolog 0.0099 1 0.5
Mycobacterium tuberculosis Possible glyoxalase II (hydroxyacylglutathione hydrolase) (GLX II) 0.008 0 0.5
Trichomonas vaginalis beta lactamase domain, putative 0.0099 1 0.5
Leishmania major hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative 0.0099 1 0.5
Toxoplasma gondii hydroxyacylglutathione hydrolase 0.0099 1 0.5
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0099 1 0.5
Plasmodium vivax hydroxyacyl glutathione hydrolase, putative 0.0099 1 0.5
Trypanosoma brucei hydroxyacylglutathione hydrolase, putative 0.0099 1 0.5
Mycobacterium ulcerans glyoxalase II, GloB 0.0099 1 0.5
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0099 1 0.5
Echinococcus granulosus hydroxyacylglutathione hydrolase 0.0099 1 0.5
Trypanosoma cruzi hydroxyacylglutathione hydrolase, putative 0.0099 1 0.5
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0099 1 0.5
Plasmodium falciparum cytosolic glyoxalase II 0.0099 1 0.5
Echinococcus multilocularis hydroxyacylglutathione hydrolase 0.0099 1 0.5
Mycobacterium leprae POSSIBLE GLYOXALASE II (HYDROXYACYLGLUTATHIONE HYDROLASE) (GLX II) 0.008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.5 uM Binding affinity towards rat liver glyoxalase II ChEMBL. 4009606
Ki (binding) = 6.5 uM Binding affinity towards rat liver glyoxalase II ChEMBL. 4009606
[I] 0.5 (binding) = 12 uM In vivo inhibitory activity against rat liver glyoxalase II ChEMBL. 4009606
[I] 0.5 (binding) = 12 uM In vivo inhibitory activity against rat liver glyoxalase II ChEMBL. 4009606
[I] 0.5 (binding) = 925 uM In vivo inhibitory activity against rat liver glyoxalase I ChEMBL. 4009606
[I] 0.5 (binding) = 925 uM In vivo inhibitory activity against rat liver glyoxalase I ChEMBL. 4009606

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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