Detailed information for compound 1824129

Basic information

Technical information
  • TDR Targets ID: 1824129
  • Name: N-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benz azepin-8-yl)oxy]pyridin-3-yl]acetamide
  • MW: 351.442 | Formula: C21H25N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(nc1)Oc1ccc2c(c1)CCN(CC2)C1CCC1
  • InChi: 1S/C21H25N3O2/c1-15(25)23-18-6-8-21(22-14-18)26-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3,(H,23,25)
  • InChiKey: AMMZAZWORXPJTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy]-3-pyridyl]acetamide
  • N-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)oxy]pyridin-3-yl]ethanamide

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
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.3154 0.6679 0.6679
Trichomonas vaginalis CAMK family protein kinase 0.3154 0.6679 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.372 1 1
Giardia lamblia Kinase, TTK 0.3154 0.6679 0.5
Loa Loa (eye worm) TTK protein kinase 0.3154 0.6679 0.6679
Toxoplasma gondii hypothetical protein 0.2015 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.372 1 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.3154 0.6679 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.372 1 0.5
Leishmania major carbonic anhydrase-like protein 0.372 1 0.5
Plasmodium falciparum carbonic anhydrase 0.2015 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.372 1 0.5
Brugia malayi Protein kinase domain containing protein 0.3154 0.6679 0.6679
Trypanosoma brucei carbonic anhydrase-like protein 0.372 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.372 1 1
Echinococcus multilocularis carbonic anhydrase II 0.372 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.372 1 1
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.3154 0.6679 0.6679
Trichomonas vaginalis CAMK family protein kinase 0.3154 0.6679 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.372 1 1
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.3154 0.6679 0.6679
Echinococcus granulosus carbonic anhydrase II 0.372 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9 Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry ChEMBL. 24269482
Ki (functional) = 9.7 Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding ChEMBL. 24269482

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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