Detailed information for compound 29038

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.074 | Formula: C31H34ClN3O2
  • H donors: 0 H acceptors: 1 LogP: 7.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1c(/C=C/C=C/2\N(C)c3c(C2(C)C)cccc3)[n+](c2c1cc1ccccc1c2)CCOC(=O)C.[Cl-]
  • InChi: 1S/C31H34N3O2.ClH/c1-6-33-27-20-23-12-7-8-13-24(23)21-28(27)34(18-19-36-22(2)35)30(33)17-11-16-29-31(3,4)25-14-9-10-15-26(25)32(29)5;/h7-17,20-21H,6,18-19H2,1-5H3;1H/q+1;/p-1
  • InChiKey: WLTKBQDJPSXVHC-UHFFFAOYSA-M  


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 Neurokinin 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 1 receptor   407 aa 333 aa 21.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 22.8 %
Echinococcus granulosus allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Neurokinin 1 receptor   407 aa 387 aa 18.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 352 aa 25.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 342 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sphingoid long chain base kinase 0.0316 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0316 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0316 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0316 0.5 0.5
Mycobacterium tuberculosis Conserved protein 0.0316 0.5 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0316 0.5 0.5
Schistosoma mansoni sphingosine kinase A B 0.0316 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 410 nM Inhibition of Tachykinin receptor 1 of rat forebrain tissue ChEMBL. 1373191
IC50 (binding) = 410 nM Inhibition of Tachykinin receptor 1 of rat forebrain tissue ChEMBL. 1373191

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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