Detailed information for compound 25115

Basic information

Technical information
  • TDR Targets ID: 25115
  • Name: (E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(4-c hlorophenyl)-N-[1-(2-cyclohexylethyl)piperidi n-4-yl]prop-2-enamide
  • MW: 534.132 | Formula: C32H40ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 7.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)/C=C/C(=O)N(c1ccc2c(c1)N(CC2)C(=O)C)C1CCN(CC1)CCC1CCCCC1
  • InChi: 1S/C32H40ClN3O2/c1-24(37)35-22-16-27-10-13-30(23-31(27)35)36(32(38)14-9-26-7-11-28(33)12-8-26)29-17-20-34(21-18-29)19-15-25-5-3-2-4-6-25/h7-14,23,25,29H,2-6,15-22H2,1H3/b14-9+
  • InChiKey: IWGHLFYOZWJKIH-NTEUORMPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-(1-acetylindolin-6-yl)-3-(4-chlorophenyl)-N-[1-(2-cyclohexylethyl)-4-piperidyl]prop-2-enamide
  • (E)-N-(1-acetyl-6-indolinyl)-3-(4-chlorophenyl)-N-[1-(2-cyclohexylethyl)-4-piperidinyl]-2-propenamide
  • (E)-3-(4-chlorophenyl)-N-[1-(2-cyclohexylethyl)piperidin-4-yl]-N-(1-ethanoyl-2,3-dihydroindol-6-yl)prop-2-enamide
  • (E)-N-(1-acetylindolin-6-yl)-3-(4-chlorophenyl)-N-[1-(2-cyclohexylethyl)-4-piperidyl]acrylamide
  • (E)-N-(1-acetyl-6-indolinyl)-3-(4-chlorophenyl)-N-[1-(2-cyclohexylethyl)-4-piperidinyl]prop-2-enamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide Y receptor Y2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0627 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0627 1 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0627 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.2087 1
Echinococcus multilocularis hypothetical protein 0.0367 0.5596 0.5596
Echinococcus granulosus Ion_trans_N domain containing protein 0.0367 0.5596 0.5596
Echinococcus multilocularis neuropeptide receptor 0.0188 0.2554 0.2554
Echinococcus granulosus neuropeptide receptor 0.0188 0.2554 0.2554
Schistosoma mansoni hypothetical protein 0.0367 0.5596 0.5596
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.2087 0.2087
Echinococcus multilocularis G protein coupled receptor 139 0.0188 0.2554 0.2554
Echinococcus multilocularis hyperpolarization activated cyclic 0.0627 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0627 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.2087 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.2087 0.2087
Schistosoma mansoni neuropeptide receptor 0.0188 0.2554 0.2554
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0259 0.3766 1
Schistosoma mansoni alpha-glucosidase 0.0138 0.1707 0.1707
Echinococcus multilocularis hyperpolarization activated cyclic 0.0627 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0247 0.3554 0.3554
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.2087 0.2087
Schistosoma mansoni alpha-glucosidase 0.0138 0.1707 0.1707
Onchocerca volvulus 0.0093 0.0938 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0627 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Binding affinity towards the NPY Y2 receptor ChEMBL. 14980673
IC50 (binding) = 1.1 uM Binding affinity towards the NPY Y2 receptor ChEMBL. 14980673

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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