Detailed information for compound 521364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 190.285 | Formula: C12H18N2
  • H donors: 0 H acceptors: 1 LogP: 2.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCCN1CCc1cccnc1
  • InChi: 1S/C12H18N2/c1-11-4-3-8-14(11)9-6-12-5-2-7-13-10-12/h2,5,7,10-11H,3-4,6,8-9H2,1H3/t11-/m1/s1
  • InChiKey: WJLLZUXQRCOTAJ-LLVKDONJSA-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 Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens histamine receptor H3 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
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Trichomonas vaginalis ras-dva small GTPase, putative 0.0127 1 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0006 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni myosin xvIII 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni adenoreceptor 0.0006 0 0.5
Trichomonas vaginalis rap1 and, putative 0.0127 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Trichomonas vaginalis ral, putative 0.0127 1 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0006 0 0.5
Entamoeba histolytica Ras family GTPase 0.0127 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni opsin-like receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0006 0 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0006 0 0.5
Trichomonas vaginalis dexras1, putative 0.0127 1 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5
Echinococcus multilocularis ras gtpase 0.0127 1 1
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0006 0 0.5
Schistosoma mansoni opsin-like receptor 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0006 0 0.5
Schistosoma mansoni opsin-like receptor 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0006 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0006 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0006 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5
Trichomonas vaginalis rheb, putative 0.0127 1 0.5
Schistosoma mansoni histamine h1 receptor 0.0006 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0006 0 0.5
Entamoeba histolytica Ras family GTPase 0.0127 1 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0127 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Entamoeba histolytica ras-1, putative 0.0127 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Brugia malayi Ras-related protein R-Ras2 0.0127 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0006 0 0.5
Loa Loa (eye worm) Ras protein let-60 0.0127 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0006 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0006 0 0.5
Echinococcus granulosus ras gtpase 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 300 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 300 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 320 nM Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes ChEMBL. 18077160
Ki (binding) = 320 nM Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes ChEMBL. 18077160

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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