Detailed information for compound 116084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.265 | Formula: C22H14Cl2N2O2
  • H donors: 1 H acceptors: 3 LogP: 6.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)c1ccc(cc1)c1cc(nn1c1ccccc1)C(=O)O
  • InChi: 1S/C22H14Cl2N2O2/c23-16-10-11-18(19(24)12-16)14-6-8-15(9-7-14)21-13-20(22(27)28)25-26(21)17-4-2-1-3-5-17/h1-13H,(H,27,28)
  • InChiKey: DUZSYBIDFHTHGJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Babesia bovis methionyl-tRNA synthetase, putative 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
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 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
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
Brugia malayi methionyl-tRNA synthetase 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
Echinococcus multilocularis 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
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative 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

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
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.008 1 0.5
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.008 1 1
Chlamydia trachomatis methionine--tRNA ligase 0.008 1 0.5
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0067 0.2869 0.2869
Schistosoma mansoni methionine-tRNA synthetase 0.008 1 1
Treponema pallidum methionyl-tRNA synthetase 0.008 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.47 uM Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS) ChEMBL. 12798340
IC50 (binding) = 5.47 uM Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS) ChEMBL. 12798340

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

No external resources registered 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.