Detailed information for compound 1737077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.461 | Formula: C20H19N5O4S
  • H donors: 4 H acceptors: 6 LogP: 1.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]([C@@H](C(=O)NS(=O)(=O)c1ccc2c(c1)cc(cc2)c1ncnc2c1cc[nH]2)N)O
  • InChi: 1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1
  • InChiKey: URBCTQBKEJDJNF-DIFFPNOSSA-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 threonyl-tRNA synthetase Starlite/ChEMBL References
Yersinia pestis Threonine--tRNA ligase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Brugia malayi threonyl-tRNA synthetase, cytoplasmic Get druggable targets OG5_126764 All targets in OG5_126764
Leishmania braziliensis threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Schistosoma japonicum ko:K01868 threonyl-tRNA synthetase [EC6.1.1.3], putative Get druggable targets OG5_126764 All targets in OG5_126764
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) Get druggable targets OG5_126764 All targets in OG5_126764
Plasmodium yoelii threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Leishmania major threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Entamoeba histolytica threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Theileria parva threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Chlamydia trachomatis threonine--tRNA ligase Get druggable targets OG5_126764 All targets in OG5_126764
Echinococcus multilocularis Threonyl tRNA synthetase, C Get druggable targets OG5_126764 All targets in OG5_126764
Trypanosoma brucei gambiense threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Neospora caninum hypothetical protein Get druggable targets OG5_126764 All targets in OG5_126764
Plasmodium vivax threonine--tRNA ligase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Candida albicans similar to S. cerevisiae THS1 (YIL078W) cytoplasmic threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Plasmodium berghei threonine--tRNA ligase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Babesia bovis threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Trypanosoma cruzi threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Mycobacterium ulcerans threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Echinococcus granulosus Threonyl tRNA synthetase C Get druggable targets OG5_126764 All targets in OG5_126764
Trypanosoma cruzi threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Trypanosoma congolense threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Loa Loa (eye worm) threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Cryptosporidium parvum threonyl-tRNA synthetase (RNA binding domain TGS+HxxxH+tRNA synthetase) Get druggable targets OG5_126764 All targets in OG5_126764
Treponema pallidum threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) Get druggable targets OG5_126764 All targets in OG5_126764
Trypanosoma brucei threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Leishmania mexicana threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Cryptosporidium hominis threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Schistosoma mansoni threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Toxoplasma gondii threonyl-tRNA synthetase family protein Get druggable targets OG5_126764 All targets in OG5_126764
Giardia lamblia Threonyl-tRNA synthetase Get druggable targets OG5_126764 All targets in OG5_126764
Plasmodium falciparum threonine--tRNA ligase Get druggable targets OG5_126764 All targets in OG5_126764
Leishmania infantum threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Trichomonas vaginalis threonyl-tRNA synthetase, putative Get druggable targets OG5_126764 All targets in OG5_126764
Plasmodium knowlesi threonine--tRNA ligase, putative Get druggable targets OG5_126764 All targets in OG5_126764

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Threonine--tRNA ligase   642 aa 630 aa 39.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0059 0.8494 0.5
Giardia lamblia Threonyl-tRNA synthetase 0.0059 0.8494 1
Chlamydia trachomatis threonine--tRNA ligase 0.0067 1 1
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0059 0.8494 1
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0067 1 1
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0059 0.8494 1
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0059 0.8494 1
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0067 1 1
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0067 1 1
Plasmodium vivax threonine--tRNA ligase, putative 0.0059 0.8494 1
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0059 0.8494 1
Leishmania major threonyl-tRNA synthetase, putative 0.0067 1 1
Plasmodium falciparum threonine--tRNA ligase 0.0059 0.8494 1
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0059 0.8494 1
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0067 1 1
Treponema pallidum threonyl-tRNA synthetase 0.0059 0.8494 1
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0059 0.8494 1
Schistosoma mansoni threonyl-tRNA synthetase 0.0053 0.7416 1
Echinococcus granulosus Threonyl tRNA synthetase C 0.0067 1 1
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0067 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.8 nM Binding affinity to human cytoplasmic ThrRS by coupled spectrophotometry ChEMBL. 23362938
Ki (binding) = 1.8 nM Binding affinity to Yersinia pestis ThrRS by coupled spectrophotometry ChEMBL. 23362938
MIC (functional) = 16 ug ml-1 Antimicrobial activity against Escherichia coli BW25113 expressing TolC Leu13-Ala480 deletion mutant measured after overnight incubation by alamarBlue assay ChEMBL. 23362938

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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