Detailed information for compound 1097257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.736 | Formula: C35H44N2O2
  • H donors: 0 H acceptors: 1 LogP: 7.23 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CCCCCOc1ccc2c(c1)CC/C(=C\c1ccc(cc1)CN(Cc1ccccc1)C)/C2=O)CC
  • InChi: 1S/C35H44N2O2/c1-4-37(5-2)22-10-7-11-23-39-33-20-21-34-31(25-33)18-19-32(35(34)38)24-28-14-16-30(17-15-28)27-36(3)26-29-12-8-6-9-13-29/h6,8-9,12-17,20-21,24-25H,4-5,7,10-11,18-19,22-23,26-27H2,1-3H3/b32-24+
  • InChiKey: AQOBTKMEQOANSS-FEZSWGLMSA-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
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], 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 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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus 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
Echinococcus multilocularis acetylcholinesterase 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) hypothetical 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 granulosus carboxylesterase 5A 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
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 (Yt blood group) 614 aa 510 aa 26.5 %
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
Loa Loa (eye worm) hypothetical protein 0.0048 0.067 0.0767
Echinococcus multilocularis tumor protein p63 0.0329 0.6974 1
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0211 0.0302
Echinococcus granulosus histone lysine methyltransferase setb 0.0058 0.0901 0.1292
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0387 0.0555
Brugia malayi Carboxylesterase family protein 0.0028 0.0211 0.0241
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3268 0.4687
Entamoeba histolytica hypothetical protein 0.0036 0.0387 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0387 0.1184
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0901 0.2757
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus granulosus tumor protein p63 0.0329 0.6974 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.067 0.205
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0211 0.0302
Brugia malayi Pre-SET motif family protein 0.0058 0.0901 0.1031
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0211 0.0645
Onchocerca volvulus 0.0058 0.0901 0.0705
Echinococcus granulosus acetylcholinesterase 0.0164 0.3268 0.4687
Brugia malayi Pre-SET motif family protein 0.0407 0.8736 1
Echinococcus granulosus neuroligin 0.0028 0.0211 0.0302
Loa Loa (eye worm) carboxylesterase 0.0028 0.0211 0.0241
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0058 0.0901 0.1292
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.3268 0.4687
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0211 0.0211
Entamoeba histolytica hypothetical protein 0.0036 0.0387 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0211 0.0645
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0211 1
Plasmodium vivax SET domain protein, putative 0.0058 0.0901 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3268 0.3741
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3268 0.4687
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0058 0.0901 0.2757
Loa Loa (eye worm) carboxylesterase 0.0028 0.0211 0.0241
Brugia malayi Carboxylesterase family protein 0.0164 0.3268 0.3741
Echinococcus multilocularis neuroligin 0.0028 0.0211 0.0302
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3268 0.4687
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0387 0.0555
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0211 0.0302
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.0211 0.0645
Loa Loa (eye worm) hypothetical protein 0.0119 0.2267 0.2594
Schistosoma mansoni acetylcholinesterase 0.0028 0.0211 0.0645
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0901 0.2757
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0901 0.2757
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0211 0.0302
Brugia malayi hypothetical protein 0.0119 0.2267 0.2594
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0211 0.0645
Brugia malayi hypothetical protein 0.0036 0.0387 0.0443
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0387 0.1184
Loa Loa (eye worm) hypothetical protein 0.0164 0.3268 0.3741
Brugia malayi Carboxylesterase family protein 0.0028 0.0211 0.0241
Entamoeba histolytica hypothetical protein 0.0036 0.0387 1
Brugia malayi Carboxylesterase family protein 0.0164 0.3268 0.3741
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Brugia malayi Carboxylesterase family protein 0.0028 0.0211 0.0241
Onchocerca volvulus Huntingtin homolog 0.0119 0.2267 0.21
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0407 0.8736 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0901 0.1031
Onchocerca volvulus Huntingtin homolog 0.0119 0.2267 0.21
Loa Loa (eye worm) carboxylesterase 0.0164 0.3268 0.3741
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0058 0.0901 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0853 0.1223
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.0211 0.0645
Entamoeba histolytica hypothetical protein 0.0036 0.0387 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0058 0.0901 0.1292
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3268 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Brugia malayi Carboxylesterase family protein 0.0028 0.0211 0.0241
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0211 0.0211
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0211 1
Brugia malayi hypothetical protein 0.0028 0.0211 0.0241
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0211 0.0302
Loa Loa (eye worm) hypothetical protein 0.0164 0.3268 0.3741
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0211 1
Onchocerca volvulus 0.0048 0.067 0.0469
Schistosoma mansoni gliotactin 0.0028 0.0211 0.0645
Loa Loa (eye worm) hypothetical protein 0.0028 0.0211 0.0241
Loa Loa (eye worm) hypothetical protein 0.0119 0.2267 0.2594
Trichomonas vaginalis set domain proteins, putative 0.0463 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0211 0.0302
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3268 0.4687
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0211 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.056 uM Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method ChEMBL. 20171894
IC50 (binding) = 8.05 uM Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method ChEMBL. 20171894
Inhibition (binding) = 42.9 % Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation at 100 uM by thioflavin T fluorescence assay ChEMBL. 20171894

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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