Detailed information for compound 231915

Basic information

Technical information
  • TDR Targets ID: 231915
  • Name: 3-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfany l]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]pro panoic acid
  • MW: 501.68 | Formula: C31H35NO3S
  • H donors: 1 H acceptors: 2 LogP: 3.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCc1ccc2c(c1)C(SCCN1CCC(CC1)Cc1ccccc1)c1ccccc1CO2
  • InChi: 1S/C31H35NO3S/c33-30(34)13-11-24-10-12-29-28(21-24)31(27-9-5-4-8-26(27)22-35-29)36-19-18-32-16-14-25(15-17-32)20-23-6-2-1-3-7-23/h1-10,12,21,25,31H,11,13-20,22H2,(H,33,34)
  • InChiKey: LCBYIHDBESHTQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[11-[2-(4-benzyl-1-piperidyl)ethylsulfanyl]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propanoic acid
  • 3-[11-[2-(4-benzyl-1-piperidinyl)ethylthio]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propanoic acid
  • 3-[11-[2-[4-(phenylmethyl)piperidin-1-yl]ethylsulfanyl]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propanoic acid
  • 3-[11-[2-(4-benzylpiperidino)ethylthio]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propionic acid
  • 3-[11-[2-[4-(phenylmethyl)-1-piperidyl]ethylsulfanyl]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propanoic acid
  • 3-[11-[2-[4-(phenylmethyl)-1-piperidinyl]ethylthio]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propanoic acid
  • 3-[11-[2-[4-(benzyl)-1-piperidyl]ethylthio]-6,11-dihydrobenzo[c][2]benzoxepin-2-yl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Histamine H1 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
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0716 0.2344 0.8441
Loa Loa (eye worm) hypothetical protein 0.0716 0.2344 0.8441
Echinococcus multilocularis DNA topoisomerase 1 0.0789 0.2674 0.229
Schistosoma mansoni DNA topoisomerase type I 0.0789 0.2674 1
Echinococcus granulosus DNA topoisomerase 1 0.0789 0.2674 0.2239
Brugia malayi DNA topoisomerase I 0.0789 0.2674 0.0805
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.189 0.7654 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0965 0.347 0.3152
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2033 0.8302 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0591 0.1776 0.5755
Plasmodium vivax topoisomerase I, putative 0.0789 0.2674 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0591 0.1776 0.5755
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0591 0.1776 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0591 0.1776 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2033 0.8302 0.5
Echinococcus multilocularis conserved hypothetical protein 0.2363 0.9792 1
Plasmodium falciparum topoisomerase I 0.0789 0.2674 0.5
Loa Loa (eye worm) hypothetical protein 0.0633 0.1965 0.6647
Leishmania major DNA topoisomerase IB, large subunit 0.0591 0.1776 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0789 0.2674 0.5
Loa Loa (eye worm) DNA topoisomerase I 0.0789 0.2674 1
Echinococcus granulosus tm gpcr rhodopsin 0.0965 0.347 0.3083
Brugia malayi Serotonin receptor 0.1621 0.6437 1
Loa Loa (eye worm) hypothetical protein 0.0716 0.2344 0.8441

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Inhibition of the specific binding of [3H]-pyrilamine to guinea pig cerebellum histamine H1 receptor ChEMBL. 8093908
Ki (binding) = 12 nM Inhibition of the specific binding of [3H]-pyrilamine to guinea pig cerebellum histamine H1 receptor ChEMBL. 8093908
Ki (binding) = 340 nM Affinity for TXA2 / PGH-2 receptors in guinea pig platelets, by inhibition of [3H]-U-46,619 binding ChEMBL. 8093908

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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