Detailed information for compound 421232

Basic information

Technical information
  • TDR Targets ID: 421232
  • Name: 3-[12-[benzyl(methyl)amino]dodecoxy]xanthen-9 -one
  • MW: 499.684 | Formula: C33H41NO3
  • H donors: 0 H acceptors: 1 LogP: 9.14 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1)CCCCCCCCCCCCOc1ccc2c(c1)oc1c(c2=O)cccc1
  • InChi: 1S/C33H41NO3/c1-34(26-27-17-11-10-12-18-27)23-15-8-6-4-2-3-5-7-9-16-24-36-28-21-22-30-32(25-28)37-31-20-14-13-19-29(31)33(30)35/h10-14,17-22,25H,2-9,15-16,23-24,26H2,1H3
  • InChiKey: JLVUWPGHBWDHKA-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[12-[benzyl(methyl)amino]dodecoxy]-9-xanthenone
  • 3-[12-[methyl(phenylmethyl)amino]dodecoxy]xanthen-9-one
  • 3-[12-[benzyl(methyl)amino]dodecoxy]xanthone
  • 3-[12-(methyl-(phenylmethyl)amino)dodecoxy]xanthen-9-one
  • 3-[12-(methyl-(phenylmethyl)amino)dodecoxy]-9-xanthenone
  • 3-[12-(benzyl-methyl-amino)dodecoxy]xanthone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus atrial natriuretic peptide receptor 0.0139 0.0118 0.0118
Echinococcus multilocularis glutamate receptor 2 0.1962 0.9302 0.9302
Echinococcus granulosus glutamate NMDA receptor subunit 0.0731 0.3101 0.3101
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0139 0.0118 0.0126
Echinococcus multilocularis NMDA receptor 0.0271 0.0782 0.0782
Echinococcus granulosus metabotropic glutamate receptor 5 0.0139 0.0118 0.0118
Echinococcus multilocularis receptor type guanylyl cyclase 0.0139 0.0118 0.0118
Entamoeba histolytica hypothetical protein 0.0139 0.0118 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0139 0.0118 0.0118
Schistosoma mansoni glutamate receptor kainate 0.0731 0.3101 0.8162
Loa Loa (eye worm) hypothetical protein 0.012 0.0021 0.0023
Schistosoma mansoni tyrosine kinase 0.0139 0.0118 0.031
Echinococcus granulosus glutamate receptor subunit protein glur 0.1502 0.6982 0.6982
Schistosoma mansoni glutamate receptor kainate 0.0731 0.3101 0.8162
Echinococcus multilocularis transient receptor potential cation channel 0.012 0.0021 0.0021
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.0244 0.0641
Brugia malayi hypothetical protein 0.0139 0.0118 0.0104
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.087 0.3799 0.3799
Schistosoma mansoni protein kinase 0.0139 0.0118 0.031
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0139 0.0118 0.0126
Brugia malayi Carboxylesterase family protein 0.0164 0.0244 0.024
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.1231 0.562 0.6042
Schistosoma mansoni hypothetical protein 0.0271 0.0782 0.2057
Brugia malayi Glutamate receptor 2 precursor 0.1962 0.9302 1
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0271 0.0782 0.0782
Echinococcus multilocularis short transient receptor potential channel 6 0.012 0.0021 0.0021
Loa Loa (eye worm) glutamate receptor 2 0.0731 0.3101 0.3334
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0139 0.0118 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0731 0.3101 0.8162
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0271 0.0782 0.0782
Loa Loa (eye worm) glutamate receptor 1 0.1962 0.9302 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.2101 1 1
Echinococcus granulosus glutamate receptor 1 0.1231 0.562 0.562
Schistosoma mansoni glutamate receptor AMPA 0.0731 0.3101 0.8162
Loa Loa (eye worm) glutamate receptor 0.0139 0.0118 0.0126
Loa Loa (eye worm) hypothetical protein 0.0385 0.1359 0.1461
Echinococcus granulosus nmda type glutamate receptor 0.0271 0.0782 0.0782
Echinococcus granulosus short transient receptor potential channel 6 0.012 0.0021 0.0021
Brugia malayi Receptor family ligand binding region containing protein 0.0139 0.0118 0.0104
Loa Loa (eye worm) RGC/RGC protein kinase 0.0139 0.0118 0.0126
Echinococcus multilocularis transient receptor potential cation channel 0.012 0.0021 0.0021
Brugia malayi Guanylyl cyclase protein 23 0.0139 0.0118 0.0104
Brugia malayi Metabotropic glutamate receptor precursor. 0.0139 0.0118 0.0104
Echinococcus multilocularis nmda type glutamate receptor 0.0271 0.0782 0.0782
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0139 0.0118 0.0118
Echinococcus granulosus transient receptor potential cation channel 0.012 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.1231 0.562 0.6042
Schistosoma mansoni glutamate receptor NMDA 0.0731 0.3101 0.8162
Echinococcus multilocularis calcium activated potassium channel 0.0116 0.0002 0.0002
Trypanosoma cruzi UDP-glucoronosyl and UDP-glucosyl transferase, putative 0.0385 0.1359 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0731 0.3101 0.3101
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.0244 0.0262
Echinococcus granulosus tyrosine kinase 0.0139 0.0118 0.0118
Onchocerca volvulus 0.0139 0.0118 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.087 0.3799 0.3799
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0271 0.0782 0.0782
Schistosoma mansoni tyrosine kinase 0.0139 0.0118 0.031
Brugia malayi metabotropic glutamate receptor type 2 0.0139 0.0118 0.0104
Echinococcus granulosus acetylcholinesterase 0.0164 0.0244 0.0244
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0244 0.0244
Loa Loa (eye worm) RGC/RGC protein kinase 0.0139 0.0118 0.0126
Brugia malayi Glutamate receptor 1 precursor 0.1962 0.9302 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0139 0.0118 0.0118
Echinococcus multilocularis glutamate receptor 2 0.2101 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0139 0.0118 0.0118
Echinococcus granulosus calcium activated potassium channel 0.0116 0.0002 0.0002
Echinococcus granulosus carboxylesterase 5A 0.0164 0.0244 0.0244
Schistosoma mansoni metabotropic glutamate receptor 0.0139 0.0118 0.031
Onchocerca volvulus 0.0139 0.0118 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0139 0.0118 0.0118
Echinococcus multilocularis glutamate receptor 4 0.1231 0.562 0.562
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0139 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0164 0.0244 0.0262
Schistosoma mansoni metabotropic glutamate receptor 0.0139 0.0118 0.031
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Schistosoma mansoni glutamate receptor kainate 0.0731 0.3101 0.8162
Leishmania major extracellular receptor, putative 0.0139 0.0118 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.087 0.3799 0.3799
Schistosoma mansoni transient receptor potential channel 0.012 0.0021 0.0056
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus granulosus receptor type guanylyl cyclase 0.0139 0.0118 0.0118
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0139 0.0118 0.0104
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.087 0.3799 0.3799
Echinococcus granulosus acetylcholinesterase 0.0164 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.087 0.3799 0.3799
Echinococcus granulosus glutamate receptor 4 0.1231 0.562 0.562
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus multilocularis tyrosine kinase 0.0139 0.0118 0.0118
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0139 0.0118 0.0126
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0271 0.0782 0.0782
Echinococcus granulosus glutamate receptor 2 0.183 0.8638 0.8638
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Loa Loa (eye worm) carboxylesterase 0.0164 0.0244 0.0262
Echinococcus multilocularis glutamate receptor subunit protein glur 0.1502 0.6982 0.6982
Schistosoma mansoni glutamate receptor NMDA 0.087 0.3799 1
Schistosoma mansoni ATP-binding cassette transporter 0.0731 0.3101 0.8162
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.087 0.3799 0.3799
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.2101 1 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0271 0.0782 0.0782
Loa Loa (eye worm) RGC/RGC protein kinase 0.0139 0.0118 0.0126
Loa Loa (eye worm) hypothetical protein 0.0139 0.0118 0.0126
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0271 0.0782 0.0782
Echinococcus multilocularis glutamate receptor 2 0.183 0.8638 0.8638
Brugia malayi Receptor family ligand binding region containing protein 0.0139 0.0118 0.0104
Brugia malayi Carboxylesterase family protein 0.0164 0.0244 0.024
Loa Loa (eye worm) hypothetical protein 0.1231 0.562 0.6042
Loa Loa (eye worm) hypothetical protein 0.0164 0.0244 0.0262

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.15 uM Inhibition of human serum BuChE ChEMBL. 17008100
IC50 (binding) = 0.15 uM Inhibition of human serum BuChE ChEMBL. 17008100
IC50 (binding) = 908 uM Inhibition of human erythrocyte AchE ChEMBL. 17008100
IC50 (binding) = 908 uM Inhibition of human erythrocyte AchE ChEMBL. 17008100
Ratio IC50 (binding) = 1.65 Ratio of IC50 for BuChE to IC50 for AchE ChEMBL. 17008100
Ratio IC50 (binding) = 6053 Ratio of IC50 for AchE to IC50 for BuChE ChEMBL. 17008100

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.

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