Detailed information for compound 158938

Basic information

Technical information
  • TDR Targets ID: 158938
  • Name: [3-[2-[4-(1H-benzimidazole-2-carbonyl)piperid in-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolid in-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  • MW: 665.606 | Formula: C35H38Cl2N4O5
  • H donors: 1 H acceptors: 3 LogP: 6.57 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCC(C1)(CCN1CCC(CC1)C(=O)c1nc2c([nH]1)cccc2)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C35H38Cl2N4O5/c1-44-29-18-23(19-30(45-2)32(29)46-3)34(43)41-17-13-35(21-41,24-8-9-25(36)26(37)20-24)12-16-40-14-10-22(11-15-40)31(42)33-38-27-6-4-5-7-28(27)39-33/h4-9,18-20,22H,10-17,21H2,1-3H3,(H,38,39)
  • InChiKey: BSVGNAQMDXJFNE-UHFFFAOYSA-N  

Network

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Synonyms

  • [3-[2-[4-(1H-benzimidazole-2-carbonyl)-1-piperidyl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-[2-[4-[1H-benzimidazol-2-yl(oxo)methyl]-1-piperidinyl]ethyl]-3-(3,4-dichlorophenyl)-1-pyrrolidinyl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-[2-[4-(1H-benzimidazol-2-ylcarbonyl)piperidin-1-yl]ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
  • [3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidino]ethyl]-3-(3,4-dichlorophenyl)pyrrolidino]-(3,4,5-trimethoxyphenyl)methanone
  • [3-[2-[4-(1H-benzimidazol-2-yl-oxomethyl)-1-piperidinyl]ethyl]-3-(3,4-dichlorophenyl)-1-pyrrolidinyl]-(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:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase 0.0289 0.5002 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0289 0.5002 0.9754
Echinococcus granulosus aldo keto reductase 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Plasmodium falciparum aldehyde reductase, putative 0.0084 0 0.5
Echinococcus multilocularis aldehyde reductase 0.0206 0.2963 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Onchocerca volvulus 0.0289 0.5002 0.5002
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0289 0.5002 1
Schistosoma mansoni aldo-keto reductase 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0289 0.5002 0.5002
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0289 0.5002 0.9754
Onchocerca volvulus 0.0495 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Entamoeba histolytica aldose reductase, putative 0.0289 0.5002 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0289 0.5002 0.9754
Onchocerca volvulus 0.0289 0.5002 0.5002
Leishmania major aldo-keto reductase-like protein 0.0289 0.5002 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0294 0.5128 1
Onchocerca volvulus 0.0289 0.5002 0.5002
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Loa Loa (eye worm) oxidoreductase 0.0289 0.5002 0.5002
Echinococcus granulosus hypothetical protein 0.0289 0.5002 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0289 0.5002 1
Plasmodium vivax aldehyde reductase, putative 0.0084 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Onchocerca volvulus 0.0289 0.5002 0.5002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.5002 0.5002
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0289 0.5002 0.5002
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0084 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0289 0.5002 0.5002
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0289 0.5002 0.9754
Mycobacterium leprae Conserved hypothetical protein 0.0206 0.2963 0.5777
Plasmodium falciparum aldo-keto reductase, putative 0.0084 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Mycobacterium ulcerans hypothetical protein 0.0294 0.5128 1
Schistosoma mansoni pol-related 0.0289 0.5002 1
Onchocerca volvulus 0.0289 0.5002 0.5002
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0294 0.5128 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0289 0.5002 0.9754
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Loa Loa (eye worm) oxidoreductase 0.0289 0.5002 0.5002
Schistosoma mansoni aldo-keto reductase 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Loa Loa (eye worm) oxidoreductase 0.0289 0.5002 0.5002
Entamoeba histolytica aldose reductase, putative 0.0289 0.5002 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0289 0.5002 0.9754
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Giardia lamblia Aldose reductase 0.0289 0.5002 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0289 0.5002 0.9754
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Onchocerca volvulus 0.0289 0.5002 0.5002
Echinococcus multilocularis aldo keto reductase 0.0289 0.5002 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0289 0.5002 0.5002
Echinococcus granulosus aldo keto reductase 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase 0.0289 0.5002 1
Loa Loa (eye worm) oxidoreductase 0.0289 0.5002 0.5002
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0294 0.5128 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0289 0.5002 0.9754
Echinococcus granulosus aldo keto reductase 0.0289 0.5002 1
Toxoplasma gondii aldose reductase, putative 0.0289 0.5002 1
Mycobacterium tuberculosis Probable aminotransferase 0.0294 0.5128 1
Trypanosoma cruzi aldo-keto reductase 0.0289 0.5002 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0294 0.5128 1
Entamoeba histolytica aldose reductase, putative 0.0289 0.5002 1
Giardia lamblia Aldose reductase 0.0289 0.5002 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Trypanosoma brucei prostaglandin f synthase 0.0289 0.5002 1
Trypanosoma brucei aldo-keto reductase, putative 0.0289 0.5002 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0495 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0289 0.5002 1
Echinococcus granulosus aldehyde reductase 0.0206 0.2963 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0289 0.5002 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0289 0.5002 0.9754
Leishmania major prostaglandin f synthase, putative 0.0289 0.5002 1
Mycobacterium ulcerans oxidoreductase 0.0289 0.5002 0.9754
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0289 0.5002 0.5002

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.39 nM Antagonistic activity against histamine H1 receptor ChEMBL. No reference
IC50 (functional) = 6.39 nM Antagonistic activity against histamine H1 receptor ChEMBL. No reference
IC50 (functional) = 7.27 nM Antagonistic activity against Tachykinin receptor 1 ChEMBL. No reference
IC50 (functional) = 7.27 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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