Detailed information for compound 183454

Basic information

Technical information
  • TDR Targets ID: 183454
  • Name: 3-[3-(1H-imidazol-5-yl)propoxy]benzonitrile
  • MW: 227.262 | Formula: C13H13N3O
  • H donors: 1 H acceptors: 2 LogP: 2.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)OCCCc1c[nH]cn1
  • InChi: 1S/C13H13N3O/c14-8-11-3-1-5-13(7-11)17-6-2-4-12-9-15-10-16-12/h1,3,5,7,9-10H,2,4,6H2,(H,15,16)
  • InChiKey: VHTRCEDLWZJNFZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[3-(1H-imidazol-5-yl)propoxy]benzenecarbonitrile
  • 3-[3-(3H-imidazol-4-yl)propoxy]benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0044 0.5 0.5
Giardia lamblia Synaptic glycoprotein SC2 0.0044 0.5 0.5
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0044 0.5 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 0.5 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0044 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0044 0.5 0.5
Plasmodium vivax polyprenol reductase, putative 0.0044 0.5 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0044 0.5 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0044 0.5 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0044 0.5 0.5
Onchocerca volvulus 0.0044 0.5 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0044 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0044 0.5 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0044 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.5 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0044 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5 0.5
Entamoeba histolytica hypothetical protein 0.0044 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0044 0.5 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0044 0.5 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0044 0.5 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0044 0.5 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0044 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 mg kg-1 In vivo inhibition of brain N-methylhistamine formation in mice when administered perorally in presence of oxalate salt ChEMBL. 15163206
ED50 (functional) > 10 mg kg-1 In vivo inhibition of brain N-methylhistamine formation in mice when administered perorally in presence of oxalate salt ChEMBL. 15163206
Intrinsic activity (functional) < 0.1 In vitro intrinsic activity of the compound against histamine H3 receptor using [3H]-Histamine as radioligand from rat cerebral cortex synaptosomes with respect to histamine; No detectable agonism ChEMBL. 15163206
Intrinsic activity (functional) < 0.1 In vitro intrinsic activity of the compound against histamine H3 receptor using [3H]-Histamine as radioligand from rat cerebral cortex synaptosomes with respect to histamine; No detectable agonism ChEMBL. 15163206
Ki (binding) = 108 nM In vitro inhibitory activity against against histamine H3 receptor using [3H]-Histamine as radioligand from rat cerebral cortex synaptosomes ChEMBL. 15163206
Ki (binding) = 108 nM In vitro inhibitory activity against against histamine H3 receptor using [3H]-Histamine as radioligand from rat cerebral cortex synaptosomes ChEMBL. 15163206

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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