Detailed information for compound 1013250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.434 | Formula: C23H23NO2
  • H donors: 0 H acceptors: 1 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)c1ccc(cc1)CN(Cc1ccccc1)C
  • InChi: 1S/C23H23NO2/c1-24(16-18-6-4-3-5-7-18)17-19-8-10-20(11-9-19)23(25)21-12-14-22(26-2)15-13-21/h3-15H,16-17H2,1-2H3
  • InChiKey: WQQMJTPJWKIZIZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Loa Loa (eye worm) acetylcholinesterase 1 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
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
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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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) hypothetical protein 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 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
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 butyrylcholinesterase 602 aa 546 aa 30.2 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0164 0.7233 0.7451
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0216 1 1
Onchocerca volvulus 0.0028 0 0.5
Onchocerca volvulus 0.0028 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.7233 0.7451
Echinococcus multilocularis acetylcholinesterase 0.0164 0.7233 0.7451
Brugia malayi Carboxylesterase family protein 0.0164 0.7233 0.7451
Mycobacterium tuberculosis Possible lysophospholipase 0.0216 1 1
Plasmodium falciparum lysophospholipase, putative 0.0216 1 0.5
Mycobacterium ulcerans lysophospholipase 0.0216 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.7233 0.7451
Onchocerca volvulus 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.7233 0.7451
Echinococcus granulosus acetylcholinesterase 0.0164 0.7233 0.7451
Trypanosoma cruzi monoglyceride lipase, putative 0.0216 1 0.5
Loa Loa (eye worm) hypothetical protein 0.021 0.9706 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.021 0.9706 1
Trichomonas vaginalis conserved hypothetical protein 0.0216 1 1
Plasmodium falciparum esterase, putative 0.0216 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.7233 0.7451
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0216 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.021 0.9706 1
Trichomonas vaginalis conserved hypothetical protein 0.0216 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.021 0.9706 1
Onchocerca volvulus 0.0028 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0216 1 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.7233 0.7451
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0216 1 1
Plasmodium falciparum lysophospholipase, putative 0.0216 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.021 0.9706 1
Trypanosoma brucei monoglyceride lipase, putative 0.0216 1 0.5
Schistosoma mansoni amidase 0.021 0.9706 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.7233 0.7451
Plasmodium vivax PST-A protein 0.0216 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0216 1 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.7233 0.7451
Echinococcus granulosus acetylcholinesterase 0.0164 0.7233 0.7451
Mycobacterium ulcerans hypothetical protein 0.0216 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0216 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0216 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.7233 0.7451
Plasmodium falciparum lysophospholipase, putative 0.0216 1 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.021 0.9706 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0216 1 0.5
Leishmania major monoglyceride lipase, putative 0.0216 1 0.5
Brugia malayi amidase 0.021 0.9706 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0216 1 1
Onchocerca volvulus 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.82 uM Inhibition of human recombinant AChE by Ellman's method ChEMBL. 18396354
IC50 (binding) = 1.82 uM Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's assay ChEMBL. 21397996
IC50 (binding) > 10 uM Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method ChEMBL. 21397996
IC50 (binding) > 100 uM Inhibition of human serum BChE by Ellman's method ChEMBL. 18396354
Inhibition (binding) Inhibition of human AChE-induced beta-amyloid (1-40) aggregation at 100 uM by thioflavin-T based fluorimetric assay ChEMBL. 21397996
Inhibition (binding) Inhibition of human recombinant BACE-1 using M-2420 as substrate up to 4 uM incubated for 1 hr prior to substrate addition measured after 15 mins by FRET assay ChEMBL. 24681980

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

3 literature references were collected for this gene.

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