Detailed information for compound 274284

Basic information

Technical information
  • TDR Targets ID: 274284
  • Name: 2-[3-[(3,5-dibromophenyl)methylamino]propylam ino]-1H-quinolin-4-one
  • MW: 465.182 | Formula: C19H19Br2N3O
  • H donors: 3 H acceptors: 2 LogP: 5.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(CNCCCNc2cc(O)c3c(n2)cccc3)cc(c1)Br
  • InChi: 1S/C19H19Br2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
  • InChiKey: PDHVQCVGBAIYEA-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3-[(3,5-dibromobenzyl)amino]propylamino]-4-quinolone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus subsp. aureus MW2 Methionyl-tRNA synthetase Starlite/ChEMBL References
Escherichia coli methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 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
Toxoplasma gondii methionyl-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
Leishmania mexicana methionyl-tRNA synthetase, putative 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
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127626 All targets in OG5_127626
Brugia malayi methionyl-tRNA synthetase 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
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Onchocerca volvulus Get druggable targets OG5_127468 All targets in OG5_127468
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative Get druggable targets OG5_127626 All targets in OG5_127626
Leishmania donovani 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
Loa Loa (eye worm) 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
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
Treponema pallidum methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Plasmodium yoelii methionyl-tRNA synthetase 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 ulcerans methionyl-tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Entamoeba histolytica methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Chlamydia trachomatis methionine--tRNA ligase Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Trypanosoma cruzi methionyl-tRNA synthetase, putative Get druggable targets OG5_127468 All targets in OG5_127468
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Babesia bovis 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
Trypanosoma brucei gambiense methionyl-tRNA synthetase, putative 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
Echinococcus granulosus methionine tRNA synthetase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus multilocularis methionine tRNA synthetase Get druggable targets OG5_127468 All targets in OG5_127468
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) tyrosyl-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
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 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
Leishmania braziliensis methionyl-tRNA synthetase, putative 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
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 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 congolense methionyl-tRNA synthetase, putative 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
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Leishmania infantum 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
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 %
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Methionyl-tRNA synthetase   657 aa 560 aa 25.2 %
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Methionyl-tRNA synthetase   657 aa 561 aa 25.1 %
Entamoeba histolytica methionyl-tRNA synthetase, putative Methionyl-tRNA synthetase   657 aa 699 aa 26.5 %
Brugia malayi methionyl-tRNA synthetase Methionyl-tRNA synthetase   657 aa 665 aa 22.6 %
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 methionine tRNA synthetase 0.005 0.1633 0.2045
Treponema pallidum methionyl-tRNA synthetase 0.0149 1 1
Schistosoma mansoni leucyl-tRNA synthetase 0.0036 0.0475 0.0595
Schistosoma mansoni methionine-tRNA synthetase 0.005 0.1633 0.2045
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.005 0.1633 1
Mycobacterium ulcerans leucyl-tRNA synthetase 0.0036 0.0475 0.2911
Plasmodium vivax methionine--tRNA ligase, putative 0.005 0.1633 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0126 0.7986 1
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.012 0.7511 1
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0036 0.0475 0.2911
Chlamydia trachomatis methionine--tRNA ligase 0.0126 0.7986 1
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.005 0.1633 1
Leishmania major methionyl-tRNA synthetase, putative 0.005 0.1633 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0036 0.0475 0.0595
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.005 0.1633 0.5
Giardia lamblia Methionyl-tRNA synthetase 0.005 0.1633 1
Plasmodium falciparum methionine--tRNA ligase 0.005 0.1633 1
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.005 0.1633 1
Toxoplasma gondii methionyl-tRNA synthetase 0.0081 0.4217 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.005 0.1633 1
Loa Loa (eye worm) methionyl-tRNA synthetase 0.005 0.1633 0.1645
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0475 0.2911
Leishmania major leucyl-tRNA synthetase, putative 0.0036 0.0475 0.2911
Echinococcus multilocularis methionine tRNA synthetase 0.005 0.1633 0.2045
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.005 0.1633 1
Schistosoma mansoni methionine-tRNA synthetase 0.0126 0.7986 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0126 0.7986 1
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.005 0.1633 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.7415 0.9865
Chlamydia trachomatis leucine--tRNA ligase 0.0036 0.0475 0.0595

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 3 nM Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
IC50 (binding) < 3 nM Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase ChEMBL. 15225702
IC50 (binding) < 3 nM Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
IC50 (binding) < 3 nM Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase ChEMBL. 15225702
MIC (functional) < 0.06 ug ml-1 In vitro Antibacterial activity of compound against Enterococcus faecalis 1 ChEMBL. 12639554
MIC (functional) <= 0.06 ug ml-1 Antibacterial activity against Enterococcus faecalis 1 ChEMBL. 15225702
MIC (functional) = 0.25 ug ml-1 In vitro Antibacterial activity of compound against Staphylococcus aureus Oxford ChEMBL. 12639554
MIC (functional) = 0.25 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

2 literature references were collected for this gene.

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