Detailed information for compound 440674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.262 | Formula: C13H15NO5
  • H donors: 1 H acceptors: 3 LogP: 1.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(NC(=O)COc1ccc(cc1)C=O)C
  • InChi: 1S/C13H15NO5/c1-9(13(17)18-2)14-12(16)8-19-11-5-3-10(7-15)4-6-11/h3-7,9H,8H2,1-2H3,(H,14,16)
  • InChiKey: QGTJWOSRHKZMAD-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
Torpedo californica Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carboxylesterase 5A 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
Echinococcus multilocularis acetylcholinesterase 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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
Loa Loa (eye worm) hypothetical 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
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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 Acetylcholinesterase   586 aa 592 aa 28.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.003 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.003 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0000016908 0.0000016908
Toxoplasma gondii transporter, cation channel family protein 0.003 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Toxoplasma gondii transporter, cation channel family protein 0.003 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0123 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.003 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0123 1 1
Leishmania major hypothetical protein, unknown function 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0000016908 0.0000016908
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.003 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.003 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Echinococcus multilocularis carboxylesterase 5A 0.0123 1 1
Echinococcus granulosus transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.003 0 0.5
Schistosoma mansoni transient receptor potential channel 0.003 0.0000016908 0.0000016908
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Echinococcus multilocularis transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.003 0.0000016908 0.0000016908
Loa Loa (eye worm) hypothetical protein 0.003 0.0000016908 0.0000016908
Echinococcus multilocularis acetylcholinesterase 0.0123 1 1
Schistosoma mansoni transient receptor potential channel 0.003 0.0000016908 0.0000016908
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.003 0 0.5
Toxoplasma gondii hypothetical protein 0.003 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.003 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.003 0 0.5
Brugia malayi Carboxylesterase family protein 0.0123 1 1
Brugia malayi olfactory channel protein osm-9 0.003 0.0000016908 0.0000016908
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.003 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0123 1 1
Toxoplasma gondii hypothetical protein 0.003 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0123 1 1
Echinococcus granulosus acetylcholinesterase 0.0123 1 1
Onchocerca volvulus 0.003 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0123 1 1
Loa Loa (eye worm) carboxylesterase 0.0123 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of BuChE in horse serum at 1000 uM ChEMBL. 17317172
IC50 (binding) 0 Inhibition of BuChE in horse serum at 1000 uM ChEMBL. 17317172
IC50 (binding) = 0.16 mmol/L Inhibition of mashroom tyrosinase assessed as oxidation of L-DOPA by spectrophotometry ChEMBL. 19932528
IC50 (binding) = 0.19 uM Inhibition of AChE ChEMBL. 17317172
IC50 (binding) = 0.19 uM Inhibition of AChE ChEMBL. 17317172
Ki (binding) = 0.125 mM Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis ChEMBL. 19932528

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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