Detailed information for compound 1826613

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.597 | Formula: C28H35N3O
  • H donors: 1 H acceptors: 0 LogP: 4.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCNCc1cc2c(n1C)ccc(c2)OCCCC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C28H35N3O/c1-3-15-29-21-26-19-25-20-27(11-12-28(25)30(26)2)32-18-7-10-23-13-16-31(17-14-23)22-24-8-5-4-6-9-24/h1,4-6,8-9,11-12,19-20,23,29H,7,10,13-18,21-22H2,2H3
  • InChiKey: CTGSLKYRZVBABZ-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
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Cholinesterase Starlite/ChEMBL References
Homo sapiens monoamine oxidase B Starlite/ChEMBL References
Homo sapiens monoamine oxidase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
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
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Echinococcus multilocularis 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
Echinococcus granulosus 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
Brugia malayi Carboxylesterase family protein 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
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
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 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase A 527 aa 474 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.1535 0.4322 1
Echinococcus granulosus thyroid hormone receptor alpha 0.1089 0.1977 0.1977
Loa Loa (eye worm) steroid hormone receptor 0.1481 0.4037 0.9339
Brugia malayi ecdysteroid receptor 0.1535 0.4322 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0712 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0712 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0712 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1434 0.3792 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0712 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0712 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0712 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0712 0 0.5
Brugia malayi steroid hormone receptor 0.1481 0.4037 0.9339
Loa Loa (eye worm) hypothetical protein 0.1535 0.4322 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1333 0.3262 0.5
Schistosoma mansoni thyroid hormone receptor 0.0712 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0712 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.2617 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0712 0 0.5
Schistosoma mansoni coup transcription factor 0.0712 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0712 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1434 0.3792 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0712 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.081 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method ChEMBL. 24530494
IC50 (binding) = 6.721 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method ChEMBL. 24530494
IC50 (binding) = 6.824 Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay ChEMBL. 24530494
IC50 (binding) = 8.26 Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay ChEMBL. 24530494
IC50 (binding) = 0.0055 uM Inhibition of human recombinant MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay ChEMBL. 24530494
IC50 (binding) = 0.15 uM Inhibition of human recombinant MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by fluorometric assay ChEMBL. 24530494
IC50 (binding) = 0.19 uM Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method ChEMBL. 24530494
IC50 (binding) = 0.83 uM Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 25 mins by Ellman's method ChEMBL. 24530494

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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