Detailed information for compound 1730119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.608 | Formula: C29H35N3O
  • H donors: 1 H acceptors: 1 LogP: 6.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCN([C@@H](Cc1ccc(cc1)OCCCNc1c2CCCCc2nc2c1cccc2)C)C
  • InChi: 1S/C29H35N3O/c1-4-19-32(3)22(2)21-23-14-16-24(17-15-23)33-20-9-18-30-29-25-10-5-7-12-27(25)31-28-13-8-6-11-26(28)29/h1,5,7,10,12,14-17,22H,6,8-9,11,13,18-21H2,2-3H3,(H,30,31)/t22-/m1/s1
  • InChiKey: MJKWWKZMIZQQKV-JOCHJYFZSA-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
Equus caballus Cholinesterase Starlite/ChEMBL References
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Homo sapiens monoamine oxidase B 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
Brugia malayi Carboxylesterase family protein 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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) carboxylesterase 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
Echinococcus granulosus acetylcholinesterase 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
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
Echinococcus granulosus carboxylesterase 5A 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
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 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
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 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0065 0.073 0.073
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.2666 0.2666
Mycobacterium ulcerans hypothetical protein 0.0227 0.3902 0.505
Loa Loa (eye worm) carboxylesterase 0.0164 0.2666 0.2666
Plasmodium falciparum lysophospholipase, putative 0.0227 0.3902 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0227 0.3902 0.5139
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0065 0.073 0.0961
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0422 0.7726 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.2666 0.2666
Plasmodium vivax PST-A protein 0.0227 0.3902 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0065 0.073 0.073
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0065 0.073 0.0961
Mycobacterium ulcerans peptide amidase, GatA 0.0065 0.073 0.0944
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0065 0.073 0.0961
Mycobacterium ulcerans amidase 0.0065 0.073 0.0944
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0227 0.3902 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0065 0.073 0.073
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2666 0.2666
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0227 0.3902 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0.073 0.0944
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0065 0.073 0.0961
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0227 0.3902 0.5
Plasmodium falciparum esterase, putative 0.0227 0.3902 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0227 0.3902 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.2666 0.2666
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0.073 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0065 0.073 0.073
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0227 0.3902 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0065 0.073 0.073
Trypanosoma brucei monoglyceride lipase, putative 0.0227 0.3902 1
Plasmodium falciparum lysophospholipase, putative 0.0227 0.3902 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0227 0.3902 1
Mycobacterium ulcerans amidase 0.0065 0.073 0.0944
Trichomonas vaginalis conserved hypothetical protein 0.0227 0.3902 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.599 0.7887
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2666 0.2666
Trichomonas vaginalis conserved hypothetical protein 0.0227 0.3902 1
Trypanosoma brucei monoglyceride lipase, putative 0.0227 0.3902 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0227 0.3902 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.2666 0.2666
Echinococcus granulosus fatty acid amide hydrolase 1 0.0065 0.073 0.073
Brugia malayi Carboxylesterase family protein 0.0164 0.2666 0.2666
Leishmania major monoglyceride lipase, putative 0.0227 0.3902 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.2666 0.2666
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0065 0.073 0.5
Brugia malayi Amidase family protein 0.0065 0.073 0.073
Brugia malayi Carboxylesterase family protein 0.0164 0.2666 0.2666
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.2666 0.2666
Brugia malayi Amidase family protein 0.0065 0.073 0.073
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0227 0.3902 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0227 0.3902 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.6484 0.8393
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0065 0.073 0.0961
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 0.6484 0.8393
Trypanosoma cruzi monoglyceride lipase, putative 0.0227 0.3902 1
Brugia malayi putative amidase 0.0065 0.073 0.073
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0415 0.7594 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0065 0.073 0.5
Loa Loa (eye worm) amidase 0.0065 0.073 0.073
Mycobacterium ulcerans amidase 0.0065 0.073 0.0944
Mycobacterium ulcerans amidase 0.0065 0.073 0.0944
Echinococcus granulosus carboxylesterase 5A 0.0164 0.2666 0.2666
Plasmodium falciparum lysophospholipase, putative 0.0227 0.3902 1
Loa Loa (eye worm) amidase 0.0065 0.073 0.073
Echinococcus granulosus acetylcholinesterase 0.0164 0.2666 0.2666
Mycobacterium ulcerans lysophospholipase 0.0227 0.3902 0.505
Mycobacterium ulcerans amidase 0.0065 0.073 0.0944

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 36.1 nM Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method ChEMBL. 23454517
IC50 (binding) = 41.4 nM Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method ChEMBL. 23454517
IC50 (binding) = 4.46 uM Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay ChEMBL. 23454517
IC50 (binding) = 43.38 uM Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated for 15 mins before substrate addition measured after 20 mins by fluorescence assay ChEMBL. 23454517

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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