Detailed information for compound 1609202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.464 | Formula: C23H25N3O
  • H donors: 1 H acceptors: 2 LogP: 4.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCNc1ccc2c(c1)c1nccc3c1c(C2=O)ccc3)CC
  • InChi: 1S/C23H25N3O/c1-3-26(4-2)14-6-12-24-17-9-10-18-20(15-17)22-21-16(11-13-25-22)7-5-8-19(21)23(18)27/h5,7-11,13,15,24H,3-4,6,12,14H2,1-2H3
  • InChiKey: XNETYORDRXPMRM-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
Equus caballus Cholinesterase Starlite/ChEMBL References
Electrophorus electricus Acetylcholinesterase 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], 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
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
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
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) 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0427 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0427 1 1
Onchocerca volvulus 0.0427 1 1
Chlamydia trachomatis SWIB complex protein 0.0427 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.0427 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.0433 0.0433
Brugia malayi SWIB/MDM2 domain containing protein 0.0427 1 1
Schistosoma mansoni hypothetical protein 0.0427 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0427 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0427 1 0.5
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0427 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0427 1 1
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0152 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0152 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0427 1 1
Plasmodium vivax hypothetical protein, conserved 0.0427 1 0.5
Schistosoma mansoni brg-1 associated factor 0.0427 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0427 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0427 1 0.5
Echinococcus granulosus carboxylesterase 5A 0.0164 0.0433 0.0433
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.0433 0.0433
Trypanosoma brucei hypothetical protein, conserved 0.0152 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0152 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.0433 0.0433
Echinococcus multilocularis SWI:SNF matrix associated 0.0427 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0152 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0152 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.0433 0.0433
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0427 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.0433 0.0433
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0433 0.0433
Brugia malayi Carboxylesterase family protein 0.0164 0.0433 0.0433
Echinococcus multilocularis SWI:SNF matrix associated 0.0427 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0427 1 1
Schistosoma mansoni hypothetical protein 0.0427 1 1
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.0433 0.0433
Echinococcus granulosus acetylcholinesterase 0.0164 0.0433 0.0433
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0427 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0152 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.0433 0.0433
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0152 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0152 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Schistosoma mansoni hypothetical protein 0.0427 1 1
Leishmania major hypothetical protein, conserved 0.0152 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.0433 0.0433
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0433 0.0433
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0427 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0152 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.21 uM Inhibition of Electrophorus electricus AChE using acetylthiocholine chloride as substrate after 15 mins incubation by Ellman's method ChEMBL. 22341944
IC50 (binding) = 2.81 uM Inhibition of equine serum BChE after 15 mins incubation by spectrophotometry based Ellman's method ChEMBL. 22341944
Inhibition (binding) = 74.4 % Inhibition of Electrophorus electricus AChE-induced beta-amyloid (1 to 40) aggregation at 10 uM after 8 hrs by thioflavin-T based fluorescence assay ChEMBL. 22341944
Inhibition (binding) = 93.5 % Inhibition of Electrophorus electricus AChE-induced beta-amyloid (1 to 40) aggregation at 100 uM after 8 hrs by thioflavin-T based fluorescence assay ChEMBL. 22341944
Ki (binding) = 0.26 uM Non-competitive inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholineiodide after 15 mins incubation by spectrophotometry ChEMBL. 22341944

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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