Detailed information for compound 273384

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.348 | Formula: C22H23BrN4O2
  • H donors: 3 H acceptors: 3 LogP: 4.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1c(CNCCCNc2cc(O)c3c(n2)cccc3)cc(cc1C#N)Br
  • InChi: 1S/C22H23BrN4O2/c1-2-29-22-15(13-24)10-17(23)11-16(22)14-25-8-5-9-26-21-12-20(28)18-6-3-4-7-19(18)27-21/h3-4,6-7,10-12,25H,2,5,8-9,14H2,1H3,(H2,26,27,28)
  • InChiKey: GGBQAUAEORMQNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative Get druggable targets OG5_127626 All targets in OG5_127626
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Treponema pallidum methionyl-tRNA synthetase 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
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 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
Brugia malayi methionyl-tRNA synthetase 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
Entamoeba histolytica methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/GSK protein kinase 0.016 1 1
Entamoeba histolytica protein kinase, putative 0.016 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.016 1 1
Trichomonas vaginalis CMGC family protein kinase 0.016 1 0.5
Giardia lamblia Kinase, CMGC GSK 0.016 1 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.016 1 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.016 1 1
Trypanosoma brucei protein kinase, putative 0.016 1 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.016 1 1
Echinococcus multilocularis protein kinase shaggy 0.016 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.016 1 0.5
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0107 0.5754 0.012
Entamoeba histolytica protein kinase domain containing protein 0.016 1 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.016 1 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.016 1 1
Onchocerca volvulus 0.016 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.016 1 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.016 1 1
Giardia lamblia Kinase, CMGC GSK 0.016 1 0.5
Chlamydia trachomatis methionine--tRNA ligase 0.0106 0.5702 0.5
Echinococcus granulosus protein kinase shaggy 0.016 1 1
Treponema pallidum methionyl-tRNA synthetase 0.0124 0.7098 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.016 1 0.5
Entamoeba histolytica protein kinase domain containing protein 0.016 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
IC50 (binding) = 4 nM Compound tested for inhibition of Staphylococcus aureus MRS (methionyl tRNA synthetase) in aminoacylation assay ChEMBL. 12639554
MIC (functional) = 0.25 ug ml-1 In vitro Antibacterial activity of compound against Enterococcus faecalis 1 ChEMBL. 12639554
MIC (functional) = 0.5 ug ml-1 In vitro Antibacterial activity of compound against Staphylococcus aureus Oxford ChEMBL. 12639554

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.