Detailed information for compound 1428758

Basic information

Technical information
  • TDR Targets ID: 1428758
  • Name: 1-[2-(3-bromophenoxy)ethyl]piperidine; oxalic acid
  • MW: 374.227 | Formula: C15H20BrNO5
  • H donors: 2 H acceptors: 4 LogP: 0.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.Brc1cccc(c1)OCCN1CCCCC1
  • InChi: 1S/C13H18BrNO.C2H2O4/c14-12-5-4-6-13(11-12)16-10-9-15-7-2-1-3-8-15;3-1(4)2(5)6/h4-6,11H,1-3,7-10H2;(H,3,4)(H,5,6)
  • InChiKey: GOUARTNNDYETLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(3-bromophenoxy)ethyl]piperidine; ethanedioic acid
  • 1-[2-(3-bromophenoxy)ethyl]piperidine oxalate
  • MLS000666796
  • SMR000271376

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
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
Schistosoma mansoni tyrosine kinase 0.019 0.0529 0.0529
Echinococcus granulosus metabotropic glutamate receptor 5 0.2489 0.8776 0.8776
Echinococcus multilocularis neuroligin 0.0478 0.1563 0.1563
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0478 0.1563 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0478 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Echinococcus multilocularis muscleblind protein 1 0.018 0.0494 0.0494
Schistosoma mansoni metabotropic glutamate receptor 0.1694 0.5923 0.5923
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0261 0.0261
Trichomonas vaginalis spcc417.12 protein, putative 0.0478 0.1563 1
Loa Loa (eye worm) carboxylesterase 0.2831 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Brugia malayi Carboxylesterase family protein 0.2831 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0023 0.0023
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0553 0.0553
Onchocerca volvulus 0.0478 0.1563 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.018 0.0494 0.0494
Schistosoma mansoni neuroligin 3 (S09 family) 0.0478 0.1563 0.1563
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0553 0.0553
Echinococcus granulosus glutamate receptor 2 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0328 0.1024 0.1024
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0553 0.0553
Echinococcus granulosus metabotropic glutamate receptor 2 0.1694 0.5923 0.5923
Echinococcus multilocularis muscleblind protein 0.018 0.0494 0.0494
Echinococcus multilocularis glutamate receptor 2 0.019 0.0529 0.0529
Brugia malayi jmjC domain containing protein 0.0115 0.0261 0.0261
Brugia malayi metabotropic glutamate receptor type 2 0.0986 0.3382 0.3382
Loa Loa (eye worm) hypothetical protein 0.2489 0.8776 0.8776
Schistosoma mansoni BC026374 protein (S09 family) 0.0478 0.1563 0.1563
Onchocerca volvulus Poor gastrulation protein homolog 0.0328 0.1024 0.5882
Echinococcus granulosus carboxylesterase 5A 0.2831 1 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0478 0.1563 0.1563
Onchocerca volvulus 0.0478 0.1563 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.019 0.0529 0.0529
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.1832 0.6418 0.6418
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2831 1 1
Loa Loa (eye worm) glutamate receptor 0.0795 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.2831 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0986 0.3382 0.3382
Echinococcus granulosus glutamate receptor 2 0.019 0.0529 0.0529
Brugia malayi Guanylyl cyclase protein 23 0.019 0.0529 0.0529
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.019 0.0529 0.2094
Echinococcus granulosus para nitrobenzyl esterase 0.0478 0.1563 0.1563
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.019 0.0529 0.0529
Brugia malayi Carboxylesterase family protein 0.0478 0.1563 0.1563
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2299 0.8094 0.8094
Echinococcus granulosus neuroligin 0.0478 0.1563 0.1563
Onchocerca volvulus 0.0478 0.1563 1
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0478 0.1563 0.1563
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.019 0.0529 0.0529
Onchocerca volvulus 0.0478 0.1563 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.019 0.0529 0.0529
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0553 0.0553
Echinococcus granulosus acetylcholinesterase 0.2831 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.019 0.0529 0.0529
Brugia malayi Carboxylesterase family protein 0.0478 0.1563 0.1563
Loa Loa (eye worm) glutamate receptor 0.2022 0.71 0.71
Echinococcus multilocularis receptor type guanylyl cyclase 0.019 0.0529 0.0529
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0478 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Brugia malayi Metabotropic glutamate receptor precursor. 0.2022 0.71 0.71
Echinococcus multilocularis acetylcholinesterase 0.2831 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0478 0.1563 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0518 0.1706 0.1706
Onchocerca volvulus 0.0478 0.1563 1
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Schistosoma mansoni gliotactin 0.0478 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.2831 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0004 0.0004
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Brugia malayi hypothetical protein 0.019 0.0529 0.0529
Echinococcus multilocularis glutamate receptor 2 0.019 0.0529 0.0529
Loa Loa (eye worm) carboxylesterase 0.0478 0.1563 0.1563
Echinococcus granulosus muscleblind protein 0.018 0.0494 0.0494
Schistosoma mansoni hypothetical protein 0.0328 0.1024 0.1024
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0518 0.1706 0.1706
Brugia malayi Receptor family ligand binding region containing protein 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.0478 0.1563 0.1563
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.019 0.0529 0.0529
Schistosoma mansoni alpha glucosidase 0.0044 0.0004 0.0004
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0553 0.0553
Echinococcus multilocularis GPCR, family 3, C terminal 0.0328 0.1024 0.1024
Echinococcus multilocularis atrial natriuretic peptide receptor 0.019 0.0529 0.0529
Mycobacterium tuberculosis Carboxylesterase LipT 0.0478 0.1563 0.5
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.019 0.0529 0.0529
Brugia malayi Carboxylesterase family protein 0.0478 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.018 0.0494 0.0494
Brugia malayi Carboxylesterase family protein 0.0478 0.1563 0.1563
Leishmania major extracellular receptor, putative 0.019 0.0529 1
Schistosoma mansoni tyrosine kinase 0.019 0.0529 0.0529
Onchocerca volvulus 0.0286 0.0873 0.4726
Echinococcus multilocularis metabotropic glutamate receptor 5 0.2489 0.8776 0.8776
Echinococcus granulosus GPCR family 3 C terminal 0.0328 0.1024 0.1024
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0749 0.0749
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0478 0.1563 0.1563
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0108 0.0108
Echinococcus granulosus atrial natriuretic peptide receptor 0.019 0.0529 0.0529
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1694 0.5923 0.5923
Echinococcus granulosus receptor type guanylyl cyclase 0.019 0.0529 0.0529
Schistosoma mansoni alpha-glucosidase 0.0169 0.0455 0.0455
Brugia malayi hypothetical protein 0.0478 0.1563 0.1563
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0176 0.0176
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0478 0.1563 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.019 0.0529 0.0529
Loa Loa (eye worm) hypothetical protein 0.019 0.0529 0.0529
Echinococcus multilocularis nmda type glutamate receptor 0.019 0.0529 0.0529
Echinococcus multilocularis BC026374 protein (S09 family) 0.0478 0.1563 0.1563
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.019 0.0529 0.0529
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0004 0.0004
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0328 0.1024 0.1024
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0004 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0478 0.1563 0.1563
Echinococcus multilocularis acetylcholinesterase 0.2831 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2831 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.019 0.0529 0.0529
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0518 0.1706 0.1706
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0873 0.5577
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0004 0.0004
Entamoeba histolytica hypothetical protein 0.019 0.0529 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0064 0.0064
Loa Loa (eye worm) carboxylesterase 0.0478 0.1563 0.1563
Onchocerca volvulus 0.019 0.0529 0.2094
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0261 0.0261
Brugia malayi Pre-SET motif family protein 0.0251 0.0749 0.0749
Schistosoma mansoni acetylcholinesterase 0.0478 0.1563 0.1563
Echinococcus granulosus tyrosine kinase 0.019 0.0529 0.0529
Brugia malayi metabotropic GABA-B receptor subtype 2 0.019 0.0529 0.0529
Echinococcus granulosus nmda type glutamate receptor 0.019 0.0529 0.0529
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0478 0.1563 1
Echinococcus multilocularis carboxylesterase 5A 0.2831 1 1
Echinococcus granulosus acetylcholinesterase 0.2831 1 1
Loa Loa (eye worm) hypothetical protein 0.0518 0.1706 0.1706
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0328 0.1024 0.5882
Echinococcus granulosus BC026374 protein S09 family 0.0478 0.1563 0.1563
Brugia malayi Muscleblind-like protein 0.018 0.0494 0.0494
Trypanosoma cruzi extracellular receptor, putative 0.019 0.0529 1
Schistosoma mansoni protein kinase 0.019 0.0529 0.0529
Trypanosoma brucei glucosidase, putative 0.0044 0.0004 0.5
Onchocerca volvulus 0.019 0.0529 0.2094
Echinococcus multilocularis tyrosine kinase 0.019 0.0529 0.0529
Schistosoma mansoni glutamate receptor NMDA 0.019 0.0529 0.0529
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.019 0.0529 0.0529

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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