Detailed information for compound 156382

Basic information

Technical information
  • TDR Targets ID: 156382
  • Name: [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxye thyl)benzimidazole-2-carbonyl]piperidin-1-yl] ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxypheny l)methanone
  • MW: 737.712 | Formula: C39H46Cl2N4O6
  • H donors: 0 H acceptors: 3 LogP: 6.67 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOCCn1c(nc2c1cccc2)C(=O)C1CCN(CC1)CCC1(CCN(C1)C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C39H46Cl2N4O6/c1-5-51-21-20-45-32-9-7-6-8-31(32)42-37(45)35(46)26-12-16-43(17-13-26)18-14-39(28-10-11-29(40)30(41)24-28)15-19-44(25-39)38(47)27-22-33(48-2)36(50-4)34(23-27)49-3/h6-11,22-24,26H,5,12-21,25H2,1-4H3
  • InChiKey: JPUGXAMECQJERZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]-1-piperidyl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)-2-benzimidazolyl]-oxomethyl]-1-piperidinyl]ethyl]-1-pyrrolidinyl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]carbonylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidino]ethyl]pyrrolidino]-(3,4,5-trimethoxyphenyl)methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H1 Starlite/ChEMBL No references
Cavia porcellus Neurokinin 1 receptor Starlite/ChEMBL No 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 japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) thymidylate kinase 0.0683 0.5 0.5
Toxoplasma gondii thymidylate kinase 0.0683 0.5 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0683 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0683 0.5 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.0683 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0683 0.5 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0683 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0683 0.5 0.5
Mycobacterium ulcerans thymidylate kinase 0.0683 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0683 0.5 0.5
Onchocerca volvulus Putative thymidylate kinase 0.0683 0.5 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0683 0.5 0.5
Leishmania major thymidylate kinase-like protein 0.0683 0.5 0.5
Chlamydia trachomatis thymidylate kinase 0.0683 0.5 0.5
Treponema pallidum thymidylate kinase (tmk) 0.0683 0.5 0.5
Plasmodium vivax thymidylate kinase, putative 0.0683 0.5 0.5
Giardia lamblia CDC8 0.0683 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0683 0.5 0.5
Schistosoma mansoni thymidylate kinase 0.0683 0.5 0.5
Echinococcus multilocularis thymidylate kinase 0.0683 0.5 0.5
Schistosoma mansoni thymidylate kinase 0.0683 0.5 0.5
Echinococcus granulosus thymidylate kinase 0.0683 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0683 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0683 0.5 0.5
Plasmodium falciparum thymidylate kinase 0.0683 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.47 nM Antagonistic activity against histamine H1 receptor ChEMBL. No reference
IC50 (functional) = 6.47 nM Antagonistic activity against histamine H1 receptor ChEMBL. No reference
IC50 (functional) = 7.51 nM Antagonistic activity against Tachykinin receptor 1 ChEMBL. No reference
IC50 (functional) = 7.51 nM Antagonistic activity against Tachykinin receptor 1 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

No literature references available for this target.

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