Detailed information for compound 521360

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 239.355 | Formula: C17H21N
  • H donors: 0 H acceptors: 0 LogP: 4.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCCN1CCc1ccc2c(c1)cccc2
  • InChi: 1S/C17H21N/c1-14-5-4-11-18(14)12-10-15-8-9-16-6-2-3-7-17(16)13-15/h2-3,6-9,13-14H,4-5,10-12H2,1H3/t14-/m1/s1
  • InChiKey: PSTMOSWQMHZABO-CQSZACIVSA-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
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major glucose transporter, lmgt1 0.02 0.1032 0.5
Leishmania major glucose transporter, lmgt2 0.02 0.1032 0.5
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0646 1 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.02 0.1032 0.5
Trypanosoma brucei THT1 - hexose transporter, putative 0.02 0.1032 0.5
Echinococcus multilocularis General substrate transporter 0.0555 0.8172 0.5827
Trypanosoma brucei THT1 - hexose transporter, putative 0.02 0.1032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Trypanosoma cruzi hexose transporter, putative 0.02 0.1032 0.5
Schistosoma mansoni glycogen phosphorylase 0.0428 0.562 0.5276
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 0.3141 0.4933
Schistosoma mansoni hypothetical protein 0.0646 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0646 1 1
Giardia lamblia Glycogen phosphorylase 0.0428 0.562 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0185 0.0727 1
Plasmodium falciparum hexose transporter 0.0646 1 0.5
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Schistosoma mansoni glucose transport protein 0.0646 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0646 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0428 0.562 0.5116
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0646 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0646 1 1
Plasmodium vivax hexose transporter 0.0646 1 0.5
Toxoplasma gondii facilitative glucose transporter GT1 0.0646 1 0.5
Trypanosoma cruzi hexose transporter, putative 0.02 0.1032 0.5
Leishmania major glucose transporter/membrane transporter D2, putative 0.02 0.1032 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.0428 0.562 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 0.3141 0.4933
Entamoeba histolytica glycogen phosphorylase, putative 0.0428 0.562 1
Schistosoma mansoni glucose transport protein 0.0646 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0428 0.562 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0646 1 1
Trypanosoma brucei glucose transporter 2A 0.02 0.1032 0.5
Echinococcus granulosus General substrate transporter 0.0555 0.8172 0.5827
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0185 0.0727 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0428 0.562 0.5116
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0646 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Schistosoma mansoni glucose transport protein 0.0646 1 1
Trypanosoma cruzi hexose transporter 0.02 0.1032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Loa Loa (eye worm) sugar transporter 0.0646 1 1
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Trypanosoma cruzi hexose transporter, putative 0.02 0.1032 0.5
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Leishmania major glucose transporter, lmgt3 0.02 0.1032 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Schistosoma mansoni glycogen phosphorylase 0.0428 0.562 0.5276
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0646 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.3141 0.2351
Entamoeba histolytica glycogen phosphorylase, putative 0.0428 0.562 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0149 0 0.5
Trypanosoma brucei glucose transporter, putative 0.02 0.1032 0.5
Trypanosoma brucei glucose transporter 1E 0.02 0.1032 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0305 0.3141 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0646 1 1
Schistosoma mansoni amine GPCR 0.0214 0.1312 0.0631

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.3 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 1.3 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 7.1 nM Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes ChEMBL. 18077160
Ki (binding) = 7.1 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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