Detailed information for compound 340682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.45 | Formula: C23H25NO3
  • H donors: 2 H acceptors: 1 LogP: 3.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNCC(c1cccc(c1)OCc1ccccc1)O
  • InChi: 1S/C23H25NO3/c1-26-23-13-6-5-10-20(23)15-24-16-22(25)19-11-7-12-21(14-19)27-17-18-8-3-2-4-9-18/h2-14,22,24-25H,15-17H2,1H3
  • InChiKey: IUIQRJDMGWCAPX-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
Staphylococcus aureus Phenylalanyl-tRNA synthetase alpha chain Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS Get druggable targets OG5_127036 All targets in OG5_127036
Trypanosoma congolense phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Leishmania donovani phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative Get druggable targets OG5_127036 All targets in OG5_127036
Cryptosporidium parvum putative phenylalanyl-tRNA synthetase Get druggable targets OG5_127036 All targets in OG5_127036
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha Get druggable targets OG5_127036 All targets in OG5_127036
Chlamydia trachomatis phenylalanine--tRNA ligase subunit alpha Get druggable targets OG5_127036 All targets in OG5_127036
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B Get druggable targets OG5_127036 All targets in OG5_127036
Theileria parva phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Brugia malayi phenylalanyl (f) trna synthetase protein 1 Get druggable targets OG5_127036 All targets in OG5_127036
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain Get druggable targets OG5_127036 All targets in OG5_127036
Plasmodium berghei phenylalanine--tRNA ligase alpha subunit, putative Get druggable targets OG5_127036 All targets in OG5_127036
Trypanosoma brucei gambiense phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Schistosoma japonicum ko:K01889 phenylalanyl-tRNA synthetase alpha chain [EC6.1.1.20A], putative Get druggable targets OG5_127036 All targets in OG5_127036
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative Get druggable targets OG5_127036 All targets in OG5_127036
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha Get druggable targets OG5_127036 All targets in OG5_127036
Leishmania infantum phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha Get druggable targets OG5_127036 All targets in OG5_127036
Candida albicans phenylalanyl-tRNA synthetase Get druggable targets OG5_127036 All targets in OG5_127036
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B Get druggable targets OG5_127036 All targets in OG5_127036
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Leishmania braziliensis phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127036 All targets in OG5_127036
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit Get druggable targets OG5_127036 All targets in OG5_127036
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative Get druggable targets OG5_127036 All targets in OG5_127036
Leishmania mexicana phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha Get druggable targets OG5_127036 All targets in OG5_127036
Plasmodium knowlesi phenylalanine--tRNA ligase alpha subunit, putative Get druggable targets OG5_127036 All targets in OG5_127036
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative Get druggable targets OG5_127036 All targets in OG5_127036
Candida albicans phenylalanyl-tRNA synthetase Get druggable targets OG5_127036 All targets in OG5_127036
Plasmodium yoelii phenylalanyl-tRNA synthetase, putative Get druggable targets OG5_127036 All targets in OG5_127036
Neospora caninum hypothetical protein Get druggable targets OG5_127036 All targets in OG5_127036
Babesia bovis phenylalanyl-tRNA synthetase family protein Get druggable targets OG5_127036 All targets in OG5_127036
Cryptosporidium hominis phenylalanyl-trna synthetase-like protein Get druggable targets OG5_127036 All targets in OG5_127036
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS Get druggable targets OG5_127036 All targets in OG5_127036
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans phenylalanine--tRNA ligase Phenylalanyl-tRNA synthetase alpha chain   352 aa 314 aa 27.1 %
Babesia bovis phenylalanine-tRNA ligase, putative Phenylalanyl-tRNA synthetase alpha chain   352 aa 359 aa 24.8 %
Echinococcus multilocularis phenylalanyl tRNA synthetase Phenylalanyl-tRNA synthetase alpha chain   352 aa 315 aa 28.3 %
Onchocerca volvulus Presenilins-associated rhomboid-like protein, mitochondrial homolog Phenylalanyl-tRNA synthetase alpha chain   352 aa 396 aa 25.0 %
Candida albicans phenylalanine--tRNA ligase Phenylalanyl-tRNA synthetase alpha chain   352 aa 314 aa 27.1 %
Theileria parva phenylalanyl-tRNA synthetase, putative Phenylalanyl-tRNA synthetase alpha chain   352 aa 315 aa 24.4 %
Echinococcus granulosus phenylalanyl tRNA synthetase Phenylalanyl-tRNA synthetase alpha chain   352 aa 291 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0165 0.1055 1
Echinococcus granulosus caspase 3 0.0071 0.03 0.2753
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0088 0.0443 1
Brugia malayi hypothetical protein 0.009 0.0456 0.1075
Echinococcus multilocularis caspase 2 0.0083 0.0399 0.3705
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.009 0.0456 1
Echinococcus multilocularis 0.009 0.0456 0.4246
Loa Loa (eye worm) hypothetical protein 0.004 0.0054 0.0128
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0043 0.0078 0.0184
Loa Loa (eye worm) hypothetical protein 0.0088 0.0443 0.1045
Schistosoma mansoni amine oxidase 0.009 0.0456 0.4319
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.009 0.0456 1
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0088 0.0443 0.1045
Plasmodium vivax protoporphyrinogen oxidase, putative 0.009 0.0456 1
Schistosoma mansoni hypothetical protein 0.0165 0.1055 1
Schistosoma mansoni hypothetical protein 0.0035 0.0013 0.0127
Schistosoma mansoni caspase-7 (C14 family) 0.0114 0.0645 0.6117
Echinococcus granulosus caspase 8 0.0043 0.0078 0.0619
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.0422 0.312 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0013 0.0127
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0088 0.0443 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Toxoplasma gondii histone lysine-specific demethylase 0.009 0.0456 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.009 0.0456 1
Brugia malayi amine oxidase, flavin-containing family protein 0.009 0.0456 0.1075
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.009 0.0456 1
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0088 0.0443 0.9662
Schistosoma mansoni amine oxidase 0.009 0.0456 0.4319
Brugia malayi Cell death protein 3 precursor 0.0083 0.0399 0.0942
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1278 1 1
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0088 0.0443 0.9662
Echinococcus granulosus lysine specific histone demethylase 1A 0.009 0.0456 0.4246
Echinococcus multilocularis protoporphyrinogen oxidase 0.009 0.0456 0.4246
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0088 0.0443 0.4124
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0088 0.0443 0.9662
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0088 0.0443 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1055 1
Echinococcus granulosus caspase 2 0.0083 0.0399 0.3705
Schistosoma mansoni caspase-3 (C14 family) 0.0114 0.0645 0.6117
Loa Loa (eye worm) hypothetical protein 0.0083 0.0399 0.0942
Plasmodium falciparum protoporphyrinogen oxidase 0.009 0.0456 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.009 0.0456 0.4246
Loa Loa (eye worm) hypothetical protein 0.0049 0.0124 0.0292
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0043 0.0078 0.0738
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1188 0.9277 1
Brugia malayi SWIRM domain containing protein 0.009 0.0456 0.1075
Onchocerca volvulus 0.009 0.0456 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0078 0.0184
Schistosoma mansoni Lysine-specific histone demethylase 1 0.009 0.0456 0.4319
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Plasmodium vivax hypothetical protein, conserved 0.009 0.0456 1
Brugia malayi hypothetical protein 0.0035 0.0013 0.0032
Echinococcus multilocularis caspase 3 0.0071 0.03 0.2753
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Leishmania major UDP-galactopyranose mutase 0.009 0.0456 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0088 0.0443 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.009 0.0456 0.4319
Brugia malayi hypothetical protein 0.004 0.0054 0.0128
Schistosoma mansoni hypothetical protein 0.004 0.0054 0.0513
Chlamydia trachomatis phenylalanine--tRNA ligase subunit alpha 0.0422 0.312 1
Echinococcus granulosus apoptotic protease activating factor 1 0.004 0.0054 0.0391
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0088 0.0443 0.4198
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0088 0.0443 0.4124
Plasmodium vivax hypothetical protein, conserved 0.009 0.0456 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.009 0.0456 1
Loa Loa (eye worm) hypothetical protein 0.0561 0.424 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0124 0.0292
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0088 0.0443 0.9662
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0124 0.0292
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.0422 0.312 0.2792
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0114 0.0645 0.6067
Onchocerca volvulus Cell death protein 3 homolog 0.0083 0.0399 0.8597
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.009 0.0456 1
Echinococcus multilocularis caspase 8 0.0043 0.0078 0.0619
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0422 0.312 0.302
Echinococcus multilocularis apoptotic protease activating factor 1 0.004 0.0054 0.0391
Loa Loa (eye worm) hypothetical protein 0.009 0.0456 0.1075
Echinococcus granulosus caspase 0.0114 0.0645 0.6067
Brugia malayi small heat shock protein 0.0561 0.424 1
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0088 0.0443 0.9662
Echinococcus granulosus geminin 0.0165 0.1055 1
Echinococcus multilocularis caspase 0.0114 0.0645 0.6067
Echinococcus multilocularis lysine specific histone demethylase 1A 0.009 0.0456 0.4246
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0114 0.0645 0.6067
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0088 0.0443 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.009 0.0456 1
Schistosoma mansoni caspase-7 (C14 family) 0.0083 0.0399 0.3785
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0124 0.0292

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase ChEMBL. 15837314
IC50 (binding) > 10000 nM Inhibitory concentration against Staphylococcus aureus Phenylalanyl-tRNA synthetase ChEMBL. 15837314

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.

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