Detailed information for compound 320882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.16 | Formula: C17H18Br2N4
  • H donors: 3 H acceptors: 1 LogP: 5.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(CNCCCNc2nc3c([nH]2)cccc3)cc(c1)Br
  • InChi: 1S/C17H18Br2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
  • InChiKey: ZTVZIIKZPSBWFX-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
Staphylococcus aureus subsp. aureus MW2 Methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Toxoplasma gondii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium knowlesi methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma congolense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Onchocerca volvulus Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium berghei methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Cryptosporidium hominis methionine -- tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma cruzi methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium falciparum methionine--tRNA ligase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania donovani methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Giardia lamblia Methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) tyrosyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania major methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Loa Loa (eye worm) methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus multilocularis methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans mitochondrial tRNA methionyl-tRNA synthetase similar to S. cerevisiae MSM1 (YGR171C) mitochondrial methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Cryptosporidium parvum methionyl-tRNA synthetase of possible bacterial origin Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania infantum methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trypanosoma brucei gambiense methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Trichomonas vaginalis methionine-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium leprae Probable methionyl-tRNA synthase MetS Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium vivax methionine--tRNA ligase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Plasmodium yoelii methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania mexicana methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Leishmania braziliensis methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) Get druggable targets OG5_127468 All targets in OG5_127468
Neospora caninum Methionine--tRNA ligase (EC 6.1.1.10), related Get druggable targets OG5_127468 All targets in OG5_127468
Theileria parva methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Methionyl-tRNA synthetase   657 aa 561 aa 25.1 %
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Methionyl-tRNA synthetase   657 aa 560 aa 25.2 %
Brugia malayi methionyl-tRNA synthetase Methionyl-tRNA synthetase   657 aa 665 aa 22.6 %
Entamoeba histolytica methionyl-tRNA synthetase, putative Methionyl-tRNA synthetase   657 aa 699 aa 26.5 %
Dictyostelium discoideum methionine-tRNA ligase Methionyl-tRNA synthetase   657 aa 698 aa 25.6 %
Onchocerca volvulus Methionyl-tRNA synthetase   657 aa 662 aa 23.4 %
Treponema pallidum methionyl-tRNA synthetase Methionyl-tRNA synthetase   657 aa 755 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0026 0.0865 0.5
Brugia malayi methionyl-tRNA synthetase 0.0026 0.0865 0.3301
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0022 0.0273 0.132
Loa Loa (eye worm) G-protein coupled receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Plasmodium falciparum methionine--tRNA ligase 0.0033 0.2067 0.5
Brugia malayi methionyl-tRNA synthetase 0.0033 0.2067 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Treponema pallidum methionyl-tRNA synthetase 0.0026 0.0865 0.5
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0022 0.0273 0.132
Plasmodium vivax methionine--tRNA ligase, putative 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Giardia lamblia Methionyl-tRNA synthetase 0.0033 0.2067 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.0033 0.2067 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) neuropeptide F receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Echinococcus multilocularis sodium channel protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Echinococcus granulosus methionine tRNA synthetase 0.0033 0.2067 0.1845
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) G-protein coupled receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) neuropeptide F receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0033 0.2067 0.5
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0033 0.2067 0.5
Toxoplasma gondii methionyl-tRNA synthetase 0.0046 0.4213 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Echinococcus multilocularis methionine tRNA synthetase 0.0033 0.2067 0.1845
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) melatonin receptor type 1A 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0033 0.2067 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0033 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132
Onchocerca volvulus 0.0027 0.1106 1
Loa Loa (eye worm) TYRA-2 protein 0.0022 0.0273 0.132
Loa Loa (eye worm) hypothetical protein 0.0022 0.0273 0.132

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 nM Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase ChEMBL. 15225702
IC50 (binding) = 29 nM Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase ChEMBL. 15225702
MIC (functional) = 0.13 ug ml-1 Antibacterial activity against Enterococcus faecalis 1 ChEMBL. 15225702
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus Oxford ChEMBL. 15225702

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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