Detailed information for compound 157835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.185 | Formula: C14H14IN3O
  • H donors: 2 H acceptors: 1 LogP: 2.92 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1cc2c(c[n+]1C)[nH]c1c2cccc1.[I-]
  • InChi: 1S/C14H13N3O.HI/c1-15-14(18)13-7-10-9-5-3-4-6-11(9)16-12(10)8-17(13)2;/h3-8H,1-2H3,(H,15,18);1H
  • InChiKey: ULDKUNAGFHEXMH-UHFFFAOYSA-N  

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 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 mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
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 446 aa 29.1 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis tumor protein p63 0.0796 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 0.4557 0.4557
Onchocerca volvulus 0.0133 0.1433 0.3144
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0375 0.4557 1
Schistosoma mansoni TRABID protein (C64 family) 0.0133 0.1433 0.3144
Loa Loa (eye worm) hypothetical protein 0.0133 0.1433 0.3144
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0133 0.1433 0.3144
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0375 0.4557 1
Schistosoma mansoni zinc finger protein 0.0133 0.1433 0.3144
Loa Loa (eye worm) brahma associated protein 0.0375 0.4557 1
Schistosoma mansoni brg-1 associated factor 0.0375 0.4557 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 0.4557 0.4557
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0375 0.4557 0.4557
Echinococcus multilocularis ring and YY1 binding protein 0.0133 0.1433 0.1433
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0133 0.1433 0.5
Leishmania major hypothetical protein, conserved 0.0133 0.1433 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0133 0.1433 0.5
Echinococcus granulosus zinc finger protein Ran binding 0.0133 0.1433 0.1433
Loa Loa (eye worm) hypothetical protein 0.0133 0.1433 0.3144
Echinococcus granulosus Zinc finger RanBP2 type 0.0133 0.1433 0.1433
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0133 0.1433 0.1433
Brugia malayi YY1-associated factor 2 0.0133 0.1433 0.3144
Loa Loa (eye worm) hypothetical protein 0.0133 0.1433 0.3144
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0375 0.4557 0.4557
Onchocerca volvulus 0.0133 0.1433 0.3144
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0133 0.1433 0.3144
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0133 0.1433 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0116 0.1214 0.2665
Leishmania major hypothetical protein, conserved 0.0133 0.1433 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0133 0.1433 0.3144
Trypanosoma cruzi WLM domain containing protein, putative 0.0133 0.1433 0.5
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0133 0.1433 0.1433
Echinococcus multilocularis zinc finger protein Ran binding 0.0133 0.1433 0.1433
Schistosoma mansoni RNA binding protein 0.0133 0.1433 0.3144
Chlamydia trachomatis DNA topoisomerase I 0.0375 0.4557 0.5
Schistosoma mansoni hypothetical protein 0.0375 0.4557 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0375 0.4557 1
Schistosoma mansoni hypothetical protein 0.0375 0.4557 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0375 0.4557 0.4557
Trypanosoma cruzi hypothetical protein, conserved 0.0133 0.1433 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0375 0.4557 1
Trypanosoma brucei hypothetical protein, conserved 0.0133 0.1433 0.5
Leishmania major hypothetical protein, conserved 0.0133 0.1433 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0133 0.1433 0.5
Plasmodium vivax hypothetical protein, conserved 0.0375 0.4557 0.5
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0133 0.1433 0.1433
Trypanosoma cruzi hypothetical protein, conserved 0.0133 0.1433 0.5
Brugia malayi brahma associated protein 60 kDa 0.0375 0.4557 1
Onchocerca volvulus 0.0375 0.4557 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1433 0.3144
Schistosoma mansoni hypothetical protein 0.0133 0.1433 0.3144
Loa Loa (eye worm) hypothetical protein 0.0133 0.1433 0.3144
Echinococcus granulosus ring and YY1 binding protein 0.0133 0.1433 0.1433
Schistosoma mansoni hypothetical protein 0.0375 0.4557 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0133 0.1433 0.5
Leishmania major hypothetical protein, conserved 0.0133 0.1433 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0375 0.4557 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0133 0.1433 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0375 0.4557 0.4557
Brugia malayi SWIB/MDM2 domain containing protein 0.0375 0.4557 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0133 0.1433 0.3144
Leishmania major hypothetical protein, conserved 0.0133 0.1433 0.5
Onchocerca volvulus 0.0116 0.1214 0.2665
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0133 0.1433 0.5
Schistosoma mansoni fusion 0.0133 0.1433 0.3144
Chlamydia trachomatis SWIB complex protein 0.0375 0.4557 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0375 0.4557 0.5
Onchocerca volvulus 0.0133 0.1433 0.3144
Loa Loa (eye worm) hypothetical protein 0.0116 0.1214 0.2665
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0133 0.1433 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0133 0.1433 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0133 0.1433 0.5
Onchocerca volvulus 0.0133 0.1433 0.3144
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0133 0.1433 0.3144
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0375 0.4557 0.5
Brugia malayi brahma associated protein 60 kDa 0.0375 0.4557 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 1.3 % 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) = 1.3 % 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) = 7.4 % 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) = 7.4 % 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) = 0.6 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes ChEMBL. No reference
Ki (binding) = 0.6 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes ChEMBL. No reference
Ki (binding) = 27 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) = 27 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

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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