Detailed information for compound 215911

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.6 | Formula: C21H29N3O8S2
  • H donors: 4 H acceptors: 6 LogP: 0.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC([C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)c1cccc(c1)OC)N)C
  • InChi: 1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-6-5-7-13(8-12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
  • InChiKey: SKMGGGPZQRRMTG-DPLAEZHRSA-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
Staphylococcus aureus Isoleucyl-tRNA synthetase Starlite/ChEMBL References
Homo sapiens isoleucyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans probable tRNA synthetase similar to S. cerevisiae ILS1 (YBL076C) Isoleucyl-tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Treponema pallidum isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium vivax isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Entamoeba histolytica isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania major isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Babesia bovis isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma mansoni isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma brucei gambiense isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma mansoni isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium yoelii isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania donovani isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS Get druggable targets OG5_126684 All targets in OG5_126684
Neospora caninum isoleucine-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Cryptosporidium hominis isoleucine-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania mexicana isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium berghei isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Onchocerca volvulus Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans likely tRNA synthetase similar to S. cerevisiae ISM1 (YPL040C) nuclear encoded mitochondrial tRNA-Ile synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Trypanosoma brucei isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Giardia lamblia Isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium falciparum isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans likely tRNA synthetase similar to S. cerevisiae ISM1 (YPL040C) nuclear encoded mitochondrial tRNA-Ile synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium leprae isoleucyl-tRNA synthetase IleS Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania braziliensis isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus granulosus isoleucyl trna synthetase mitochondrial Get druggable targets OG5_126684 All targets in OG5_126684
Babesia bovis tRNA synthetases class I protein superfamily Get druggable targets OG5_126684 All targets in OG5_126684
Schistosoma japonicum ko:K01870 isoleucyl-tRNA synthetase [EC6.1.1.5], putative Get druggable targets OG5_126684 All targets in OG5_126684
Toxoplasma gondii isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Cryptosporidium parvum isoleucine-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Brugia malayi isoleucyl-tRNA synthetase family protein Get druggable targets OG5_126684 All targets in OG5_126684
Candida albicans probable tRNA synthetase similar to S. cerevisiae ILS1 (YBL076C) Isoleucyl-tRNA synthetase, cytoplasmic Get druggable targets OG5_126684 All targets in OG5_126684
Plasmodium knowlesi isoleucine--tRNA ligase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Leishmania infantum isoleucyl-tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126684 All targets in OG5_126684
Brugia malayi isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial Get druggable targets OG5_126684 All targets in OG5_126684
Mycobacterium ulcerans isoleucyl-tRNA synthetase Get druggable targets OG5_126684 All targets in OG5_126684
Chlamydia trachomatis isoleucine--tRNA ligase Get druggable targets OG5_126684 All targets in OG5_126684
Trichomonas vaginalis isoleucyl tRNA synthetase, putative Get druggable targets OG5_126684 All targets in OG5_126684

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 821 aa 24.6 %
Giardia lamblia Leucyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 800 aa 20.5 %
Candida albicans probable tRNA synthetase similar to S. cerevisiae VAS1 (YGR094W) valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 829 aa 24.7 %
Leishmania mexicana valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 809 aa 23.1 %
Onchocerca volvulus Nuclear hormone receptor family member nhr-6 homolog Isoleucyl-tRNA synthetase   917 aa 889 aa 30.0 %
Leishmania braziliensis valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 892 aa 22.2 %
Leishmania major valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 913 aa 22.9 %
Schistosoma mansoni valine-tRNA ligase Isoleucyl-tRNA synthetase   917 aa 823 aa 23.7 %
Candida albicans potential tRNA synthetase similar to S. cerevisiae NAM2 (YLR382C) Leucyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 839 aa 21.7 %
Dictyostelium discoideum valine-tRNA ligase Isoleucyl-tRNA synthetase   917 aa 866 aa 23.1 %
Plasmodium yoelii valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 765 aa 23.5 %
Theileria parva valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 908 aa 23.1 %
Echinococcus granulosus valyl tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 835 aa 23.0 %
Candida albicans potential tRNA synthetase similar to S. cerevisiae NAM2 (YLR382C) Leucyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 842 aa 21.6 %
Leishmania donovani valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 812 aa 23.3 %
Entamoeba histolytica valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 891 aa 23.6 %
Babesia bovis valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 853 aa 24.0 %
Candida albicans probable tRNA synthetase similar to S. cerevisiae VAS1 (YGR094W) valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 829 aa 24.7 %
Echinococcus multilocularis valyl tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 838 aa 22.9 %
Leishmania infantum valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 812 aa 23.2 %
Cryptosporidium hominis valyl tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 923 aa 21.3 %
Cryptosporidium parvum valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 923 aa 20.9 %
Echinococcus multilocularis valyl tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 847 aa 24.3 %
Onchocerca volvulus Isoleucyl-tRNA synthetase   917 aa 826 aa 22.9 %
Onchocerca volvulus Isoleucyl-tRNA synthetase   917 aa 812 aa 28.6 %
Schistosoma japonicum ko:K01873 valyl-tRNA synthetase [EC6.1.1.9], putative Isoleucyl-tRNA synthetase   917 aa 840 aa 24.2 %
Treponema pallidum valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 761 aa 24.4 %
Chlamydia trachomatis valine--tRNA ligase Isoleucyl-tRNA synthetase   917 aa 813 aa 24.4 %
Echinococcus granulosus valyl tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 848 aa 24.5 %
Schistosoma mansoni leucyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 993 aa 20.0 %
Brugia malayi Valyl-tRNA synthetase Isoleucyl-tRNA synthetase   917 aa 807 aa 23.8 %
Trypanosoma brucei gambiense valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 812 aa 24.0 %
Plasmodium berghei valine--tRNA ligase, putative Isoleucyl-tRNA synthetase   917 aa 884 aa 23.4 %
Trypanosoma brucei valyl-tRNA synthetase, putative Isoleucyl-tRNA synthetase   917 aa 812 aa 23.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0074 0.2908 1
Brugia malayi isoleucyl-tRNA synthetase 0.0074 0.2908 0.5
Mycobacterium tuberculosis Possible DNA glycosylase 0.0112 0.7092 1
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0074 0.2908 0.5
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0074 0.2908 1
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0112 0.7092 1
Onchocerca volvulus 0.0058 0.1162 0.5
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0074 0.2908 0.5
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0074 0.2908 0.5
Giardia lamblia Isoleucyl-tRNA synthetase 0.0074 0.2908 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0112 0.7092 1
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0074 0.2908 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0074 0.2908 0.5
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0112 0.7092 1
Treponema pallidum isoleucyl-tRNA synthetase 0.0074 0.2908 0.5
Chlamydia trachomatis isoleucine--tRNA ligase 0.0074 0.2908 0.5
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0074 0.2908 0.5
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0112 0.7092 1
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0074 0.2908 0.5
Schistosoma mansoni isoleucine--tRNA ligase 0.0074 0.2908 0.5
Schistosoma mansoni isoleucine--tRNA ligase 0.0074 0.2908 0.5
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0074 0.2908 0.5
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0074 0.2908 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.2908 1
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0112 0.7092 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.015 uM Inhibition of E. coli isoleucyl-tRNA synthetase ChEMBL. 10091687
IC50 (binding) = 0.015 uM Inhibition of E. coli isoleucyl-tRNA synthetase ChEMBL. 10091687
IC50 (binding) = 0.034 uM Compound tested for the inhibition of human isoleucyl-tRNA synthetase ChEMBL. 10091687
IC50 (binding) = 0.034 uM Compound tested for the inhibition of human isoleucyl-tRNA synthetase ChEMBL. 10091687
IC50 (binding) = 0.05 uM Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase ChEMBL. 10091687
IC50 (binding) = 0.05 uM Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase ChEMBL. 10091687
Selectivity (binding) = 2.3 Selectivity ratio of human to that of E. coli was determined for isoleucyl-tRNA synthetase ChEMBL. 10091687

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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