Detailed information for compound 1493284

Basic information

Technical information
  • TDR Targets ID: 1493284
  • Name: 2-[5-[2-(5-isoquinolin-2-ium-2-ylpent-1-ynyl) phenyl]pent-4-ynyl]isoquinolin-2-ium dibromid e
  • MW: 626.423 | Formula: C34H30Br2N2
  • H donors: 0 H acceptors: 0 LogP: 9.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C(CC[n+]1ccc2c(c1)cccc2)C#Cc1ccccc1C#CCCC[n+]1ccc2c(c1)cccc2.[Br-].[Br-]
  • InChi: 1S/C34H30N2.2BrH/c1(11-23-35-25-21-31-17-7-9-19-33(31)27-35)3-13-29-15-5-6-16-30(29)14-4-2-12-24-36-26-22-32-18-8-10-20-34(32)28-36;;/h5-10,15-22,25-28H,1-2,11-12,23-24H2;2*1H/q+2;;/p-2
  • InChiKey: IGPDJKUYCBAWHB-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[2-[5-(2-isoquinolin-2-iumyl)pent-1-ynyl]phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor subunit alpha-6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 43.6 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 459 aa 36.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 42.4 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor subunit alpha-6   493 aa 491 aa 27.5 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor subunit alpha-6   493 aa 520 aa 40.2 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 510 aa 38.2 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 477 aa 33.3 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 504 aa 35.1 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 514 aa 23.9 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 459 aa 36.4 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor subunit alpha-6   493 aa 520 aa 36.0 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor subunit alpha-6   493 aa 470 aa 26.4 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor subunit alpha-6   493 aa 463 aa 39.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 516 aa 26.4 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 576 aa 24.3 %
Onchocerca volvulus Neuronal acetylcholine receptor subunit alpha-6   493 aa 474 aa 37.6 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor subunit alpha-6   493 aa 504 aa 41.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor subunit alpha-6   493 aa 486 aa 42.4 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor subunit alpha-6   493 aa 474 aa 40.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0134 0.1185 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0134 0.1185 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.0853 0.0984
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0134 0.1185 0.1185
Toxoplasma gondii histone lysine-specific demethylase 0.0134 0.1185 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.0853 0.7196
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0134 0.1185 0.5
Plasmodium vivax hypothetical protein, conserved 0.0134 0.1185 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Brugia malayi hypothetical protein 0.0134 0.1185 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0134 0.1185 0.1185
Plasmodium falciparum protoporphyrinogen oxidase 0.0134 0.1185 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0134 0.1185 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0134 0.1185 0.1368
Echinococcus multilocularis 0.0134 0.1185 0.1185
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0134 0.1185 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0101 0.0853 0.0984
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Plasmodium vivax hypothetical protein, conserved 0.0134 0.1185 0.5
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0134 0.1185 0.1368
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1017 1 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0883 0.8664 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.1017 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0101 0.0853 0.7196
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1017 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0134 0.1185 0.5
Leishmania major UDP-galactopyranose mutase 0.0134 0.1185 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0134 0.1185 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0134 0.1185 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0134 0.1185 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0101 0.0853 0.7196
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0101 0.0853 0.0984
Schistosoma mansoni amine oxidase 0.0134 0.1185 0.1185
Onchocerca volvulus Putative nachr subunit 0.0101 0.0853 0.7196
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1017 1 0.5
Brugia malayi SWIRM domain containing protein 0.0134 0.1185 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.1185 1
Schistosoma mansoni amine oxidase 0.0134 0.1185 0.1185
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0101 0.0853 0.0853
Echinococcus granulosus protoporphyrinogen oxidase 0.0883 0.8664 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0101 0.0853 0.0853
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0101 0.0853 0.0853

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 28.03 % Antagonist activity at alpha9/alpha10 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current response at 100 nM by voltage clamp electrophysiology assay ChEMBL. 21397497
IC50 (functional) = 63 nM Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release ChEMBL. 21147530
Imax (functional) = 59 % Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release relative to nicotine ChEMBL. 21147530

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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