Detailed information for compound 158343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.249 | Formula: C17H19IN2O2
  • H donors: 1 H acceptors: 1 LogP: 4.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOC(=O)c1cc2c(c[n+]1C)[nH]c1c2cccc1.[I-]
  • InChi: 1S/C17H18N2O2.HI/c1-3-4-9-21-17(20)16-10-13-12-7-5-6-8-14(12)18-15(13)11-19(16)2;/h5-8,10-11H,3-4,9H2,1-2H3;1H
  • InChiKey: DJPLCAUEFUDBGS-UHFFFAOYSA-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
Rattus norvegicus Muscarinic acetylcholine receptor Starlite/ChEMBL No references
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi RNA recognition motif domain containing protein 0.0128 1 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.0562 0.0562
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0869 1
Onchocerca volvulus Putative nachr subunit 0.0023 0.0562 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0869 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.0562 0.0562
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.0562 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0562 0.0562
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.0562 0.0562
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0869 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Onchocerca volvulus 0.0023 0.0562 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.0562 0.0562
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) TAR-binding protein 0.0128 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0562 0.0562
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0869 1
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.0562 0.0562
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0562 0.0562
Brugia malayi Cation transporter family protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0026 0.0869 0.0869
Schistosoma mansoni tar DNA-binding protein 0.0128 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Leishmania major hypothetical protein, conserved 0.0026 0.0869 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.0562 0.0562
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0128 1 1
Brugia malayi hypothetical protein 0.0017 0.0044 0.0044
Echinococcus multilocularis tar DNA binding protein 0.0128 1 1
Onchocerca volvulus 0.0023 0.0562 0.5
Brugia malayi TAR-binding protein 0.0128 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Onchocerca volvulus 0.0023 0.0562 0.5
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.0562 0.0562
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0869 1
Echinococcus granulosus nAChR subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.0562 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0128 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Cation transporter family protein 0.0023 0.0562 0.0562
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.0562 0.0562
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) LGC-31 protein 0.0023 0.0562 0.0562
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0562 0.0562
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.0562 0.0562
Brugia malayi Cation transporter family protein 0.0023 0.0562 0.0562
Onchocerca volvulus 0.0023 0.0562 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0869 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.0562 0.0562
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0562 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.0562 0.0562
Onchocerca volvulus 0.0023 0.0562 0.5
Echinococcus multilocularis nAChR subunit 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0128 1 1
Onchocerca volvulus 0.0023 0.0562 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0562 0.0562
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.0562 0.0562
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0562 0.0562
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0562 0.0562
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.0562 0.0562
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0562 0.0562
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0562 0.0562
Echinococcus granulosus tar DNA binding protein 0.0128 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0869 1
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0562 0.0562
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0562 0.0562
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.0562 0.0562
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0562 0.0562
Brugia malayi hypothetical protein 0.0026 0.0869 0.0869
Schistosoma mansoni tar DNA-binding protein 0.0128 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) RNA binding protein 0.0128 1 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.0562 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.0562 0.0562
Schistosoma mansoni nAChR subunit 0.0023 0.0562 0.0562
Loa Loa (eye worm) hypothetical protein 0.0023 0.0562 0.0562
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0562 0.0562

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 46 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 46 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 88 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
Inhibition (binding) = 88 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
Ki (binding) = 0.5 uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB ChEMBL. No reference
Ki (binding) = 0.5 uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB ChEMBL. No reference
Ki (binding) = 4.6 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes ChEMBL. No reference
Ki (binding) = 4.6 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes ChEMBL. No reference

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

No literature references available for this target.

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