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

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
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
Schistosoma mansoni hypothetical protein 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 biogenic amine receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Trichomonas vaginalis rheb, putative 0.0127 1 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0006 0 0.5
Schistosoma mansoni adenoreceptor 0.0006 0 0.5
Schistosoma mansoni myosin xvIII 0.0006 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Loa Loa (eye worm) Ras protein let-60 0.0127 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 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 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
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0006 0 0.5
Schistosoma mansoni histamine h1 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 growth hormone secretagogue receptor 0.0006 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni biogenic amine receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0006 0 0.5
Trichomonas vaginalis dexras1, putative 0.0127 1 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0006 0 0.5
Trichomonas vaginalis rap1 and, putative 0.0127 1 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0006 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0006 0 0.5
Entamoeba histolytica ras-1, putative 0.0127 1 0.5
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Entamoeba histolytica Ras family GTPase 0.0127 1 0.5
Echinococcus multilocularis ras gtpase 0.0127 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Echinococcus granulosus ras gtpase 0.0127 1 1
Schistosoma mansoni neuropeptide receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 1 1
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Schistosoma mansoni hypothetical protein 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0006 0 0.5
Schistosoma mansoni opsin-like receptor 0.0006 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Brugia malayi Ras-related protein R-Ras2 0.0127 1 1
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 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 amine GPCR 0.0006 0 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0006 0 0.5
Trichomonas vaginalis ras-dva small GTPase, putative 0.0127 1 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Schistosoma mansoni opsin-like receptor 0.0006 0 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0006 0 0.5
Schistosoma mansoni amine GPCR 0.0006 0 0.5
Trichomonas vaginalis ral, putative 0.0127 1 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0127 1 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0006 0 0.5

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.