Detailed information for compound 1489256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.379 | Formula: C18H21N3O
  • H donors: 0 H acceptors: 1 LogP: 1.66 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(Cc2c3c1cccc3n(c2)C)[C@@H]1CN2CCC1CC2
  • InChi: 1S/C18H21N3O/c1-19-9-13-10-21(16-11-20-7-5-12(16)6-8-20)18(22)14-3-2-4-15(19)17(13)14/h2-4,9,12,16H,5-8,10-11H2,1H3/t16-/m1/s1
  • InChiKey: RZKMGDNFMYZIER-MRXNPFEDSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 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
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0157 0.1768 0.5
Loa Loa (eye worm) hypothetical protein 0.0204 0.2854 0.2854
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0106 0.0584 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0511 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0212 0.303 0.1533
Loa Loa (eye worm) prolyl oligopeptidase 0.0212 0.303 0.303
Schistosoma mansoni calcium-activated potassium channel 0.0511 1 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.3396 0.3396
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0212 0.303 0.1533
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0157 0.1768 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0431 0.8144 0.7745
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0157 0.1768 0.5
Schistosoma mansoni hypothetical protein 0.0511 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0157 0.1768 0.5835
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0212 0.303 0.1533
Brugia malayi prolyl oligopeptidase family protein 0.0212 0.303 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0212 0.303 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0157 0.1768 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0157 0.1768 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.7 nM Binding affinity to human 5HT3A receptor ChEMBL. 21146988
Ki (binding) = 1 nM BindingDB_Patents: Radioligand Binding Assay. The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. ChEMBL. No reference
Ki (binding) = 1 nM BindingDB_Patents: Radioligand Binding Assay. The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. ChEMBL. No reference

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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