Detailed information for compound 1041615

Basic information

Technical information
  • TDR Targets ID: 1041615
  • Name: [6-[(4-methoxyphenyl)-methylcarbamoyl]oxy-2,3 -dihydro-1H-inden-1-yl]-prop-2-ynylazanium ch loride
  • MW: 386.872 | Formula: C21H23ClN2O3
  • H donors: 1 H acceptors: 1 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCNC1CCc2c1cc(cc2)OC(=O)N(c1ccc(cc1)OC)C.Cl
  • InChi: 1S/C21H22N2O3.ClH/c1-4-13-22-20-12-6-15-5-9-18(14-19(15)20)26-21(24)23(2)16-7-10-17(25-3)11-8-16;/h1,5,7-11,14,20,22H,6,12-13H2,2-3H3;1H
  • InChiKey: DVWOVFDIXYNOAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-[(4-methoxyphenyl)-methyl-carbamoyl]oxyindan-1-yl]-prop-2-ynyl-ammonium chloride
  • [6-[[(4-methoxyphenyl)-methylamino]-oxomethoxy]-1-indanyl]-prop-2-ynylammonium chloride
  • [6-[(4-methoxyphenyl)-methyl-carbamoyl]oxyindan-1-yl]-propargyl-ammonium chloride
  • [6-[(4-methoxyphenyl)-methyl-carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]-prop-2-ynyl-azanium chloride

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
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
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 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) carboxylesterase 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
Echinococcus granulosus 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Butyrylcholinesterase   602 aa 578 aa 25.4 %
Echinococcus multilocularis neuroligin Butyrylcholinesterase   602 aa 493 aa 26.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Butyrylcholinesterase   602 aa 636 aa 34.9 %
Loa Loa (eye worm) hypothetical protein Butyrylcholinesterase   602 aa 573 aa 26.2 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Butyrylcholinesterase   602 aa 554 aa 35.9 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Butyrylcholinesterase   602 aa 547 aa 29.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Butyrylcholinesterase   602 aa 560 aa 29.3 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 587 aa 27.1 %
Loa Loa (eye worm) hypothetical protein Butyrylcholinesterase   602 aa 574 aa 26.3 %
Echinococcus granulosus BC026374 protein S09 family Butyrylcholinesterase   602 aa 649 aa 34.2 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 551 aa 30.1 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Onchocerca volvulus Putative nuclear protein Butyrylcholinesterase   602 aa 573 aa 41.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Butyrylcholinesterase   602 aa 590 aa 25.3 %
Brugia malayi Carboxylesterase family protein Butyrylcholinesterase   602 aa 549 aa 29.5 %
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0343 0.0343
Echinococcus multilocularis bifunctional protein NCOAT 0.0533 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0163 1
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.4055 0.4055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0163 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.2693 0.2693
Echinococcus granulosus bifunctional protein NCOAT 0.0533 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0391 0.0391
Onchocerca volvulus 0.0047 0.0391 0.213
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0233 0.4055 0.4055
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0533 1 1
Brugia malayi hypothetical protein 0.012 0.1837 0.1837
Loa Loa (eye worm) hypothetical protein 0.0164 0.2693 0.2693
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2693 0.2693
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0088 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.4055 0.4055
Loa Loa (eye worm) hypothetical protein 0.0164 0.2693 0.2693
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0343 0.0343
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Schistosoma mansoni inositol monophosphatase 0.0036 0.0163 0.0163
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0343 0.0343
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.2693 0.2693
Loa Loa (eye worm) carboxylesterase 0.0164 0.2693 0.2693
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0163 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.2693 0.2693
Loa Loa (eye worm) hypothetical protein 0.012 0.1837 0.1837
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0088 1
Brugia malayi Carboxylesterase family protein 0.0164 0.2693 0.2693
Loa Loa (eye worm) hypothetical protein 0.012 0.1837 0.1837
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2693 0.2693
Brugia malayi Inositol-1 0.0036 0.0163 0.0163
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0163 1
Schistosoma mansoni hypothetical protein 0.0047 0.0391 0.0391
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0163 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0343 0.0343
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0343 0.0343
Schistosoma mansoni survival motor neuron protein 0.0047 0.0391 0.0391
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Loa Loa (eye worm) hypothetical protein 0.0226 0.3933 0.3933
Brugia malayi hypothetical protein 0.0233 0.4055 0.4055
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0163 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.2693 0.2693
Schistosoma mansoni inositol monophosphatase 0.0036 0.0163 0.0163
Schistosoma mansoni Hyaluronidase 0.0533 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.2693 0.2693
Echinococcus granulosus acetylcholinesterase 0.0164 0.2693 0.2693
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0163 0.0163
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0343 0.0343
Echinococcus granulosus carboxylesterase 5A 0.0164 0.2693 0.2693
Loa Loa (eye worm) hyaluronidase 0.0533 1 1
Onchocerca volvulus Huntingtin homolog 0.012 0.1837 1
Onchocerca volvulus Huntingtin homolog 0.012 0.1837 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0163 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.0163 0.0163

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.86 uM In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.76-1.05 ChEMBL. 12431053
IC50 (binding) = 6.4 uM In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 4.9-11.2 ChEMBL. 12431053
IC50 (binding) = 500 uM In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 260-1100 ChEMBL. 12431053
IC50 (binding) = 700 uM In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 540-850 ChEMBL. 12431053

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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