Detailed information for compound 1763446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.496 | Formula: C27H22N5O2+
  • H donors: 2 H acceptors: 2 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)c(=O)n1c(n2)c2[nH]c3c(c2cc1)cccc3)CCC[n+]1ccccc1
  • InChi: 1S/C27H21N5O2/c33-24(9-6-15-31-13-4-1-5-14-31)28-18-10-11-23-21(17-18)27(34)32-16-12-20-19-7-2-3-8-22(19)29-25(20)26(32)30-23/h1-5,7-8,10-14,16-17H,6,9,15H2,(H-,28,29,30,33,34)/p+1
  • InChiKey: IZZCMVUZYQICIU-UHFFFAOYSA-O  


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

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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
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
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis 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 Acetylcholinesterase 1 precursor, 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
Loa Loa (eye worm) hypothetical 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
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
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
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 %
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 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0164 0.3108 0.3085
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0272 0.6135 0.6135
Brugia malayi Carboxylesterase family protein 0.0164 0.3108 0.3108
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3108 0.3085
Loa Loa (eye worm) carboxylesterase 0.0164 0.3108 0.3108
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0263 0.5878 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.3108 0.3085
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0263 0.5878 1
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3108 0.3085
Loa Loa (eye worm) hypothetical protein 0.0164 0.3108 0.3108
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0032 0.0032
Loa Loa (eye worm) Skb1 methyltransferase 0.041 1 1
Plasmodium falciparum protein arginine N-methyltransferase 5, putative 0.041 1 0.5
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0263 0.5878 0.9579
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.041 1 1
Echinococcus multilocularis protein arginine N methyltransferase 5 0.041 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.041 1 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.5494 0.5479
Brugia malayi Carboxylesterase family protein 0.0164 0.3108 0.3108
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Loa Loa (eye worm) hypothetical protein 0.0249 0.5494 0.5494
Brugia malayi MAP kinase sur-1 0.0054 0.0032 0.0032
Entamoeba histolytica Skb1 methyltransferase, putative 0.041 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3108 0.3085
Onchocerca volvulus Glucosylceramidase homolog 0.0178 0.3521 1
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0032 0.5
Schistosoma mansoni shk1 kinase-binding protein 0.041 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.3789 0.6156
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Trichomonas vaginalis glucosylceramidase, putative 0.0188 0.3789 0.6156
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0263 0.5878 0.9579
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Loa Loa (eye worm) hypothetical protein 0.0164 0.3108 0.3108
Trypanosoma brucei arginine N-methyltransferase, type II 0.0263 0.5878 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3108 0.3085
Echinococcus granulosus protein arginine N methyltransferase 5 0.041 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3108 0.3085
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0272 0.6135 0.6135
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.5494 0.5479
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.3521 0.5716
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Trichomonas vaginalis glucosylceramidase, putative 0.0272 0.6135 1
Brugia malayi hypothetical protein 0.0249 0.5494 0.5494
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3108 0.3108

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.9 nM Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method ChEMBL. 23501115
IC50 (binding) = 4160 nM Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method ChEMBL. 23501115
Imax (binding) = 60.3 % Inhibition of amyloid beta(1 to 42) (unknown origin) self-aggregation at 25 uM after 48 hrs by ThT fluorescence assay relative to control ChEMBL. 23501115
Imax (binding) = 90.1 % Inhibition of acetylcholinesterase (unknown origin)-induced amyloid beta(1 to 42) aggregation at 25 uM after 48 hrs by ThT fluorescence assay relative to control ChEMBL. 23501115
Inhibition (binding) = 20 % Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate up to 100 uM incubated for 15 mins followed by substrate addition measured for 2 mins by Ellman's method relative to control ChEMBL. 23501115

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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