Detailed information for compound 1205087

Basic information

Technical information
  • TDR Targets ID: 1205087
  • Name: N-[(4-ethylphenyl)methyl]-2-(5-piperidin-1-yl sulfonylindol-1-yl)butanamide
  • MW: 467.624 | Formula: C26H33N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1ccc2c1ccc(c2)S(=O)(=O)N1CCCCC1)C(=O)NCc1ccc(cc1)CC
  • InChi: 1S/C26H33N3O3S/c1-3-20-8-10-21(11-9-20)19-27-26(30)24(4-2)29-17-14-22-18-23(12-13-25(22)29)33(31,32)28-15-6-5-7-16-28/h8-14,17-18,24H,3-7,15-16,19H2,1-2H3,(H,27,30)
  • InChiKey: HRGAYWPIHNCMEI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-ethylphenyl)methyl]-2-[5-(1-piperidylsulfonyl)indol-1-yl]butanamide
  • N-[(4-ethylphenyl)methyl]-2-[5-(1-piperidylsulfonyl)-1-indolyl]butanamide
  • N-(4-ethylbenzyl)-2-(5-piperidinosulfonylindol-1-yl)butyramide
  • E848-3667
  • NCGC00125718-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.437 1
Entamoeba histolytica hypothetical protein 0.0043 0.437 1
Entamoeba histolytica hypothetical protein 0.0043 0.437 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.36 0.36
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.1562 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.2943 1
Entamoeba histolytica hypothetical protein 0.0043 0.437 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.2943 0.5
Brugia malayi hypothetical protein 0.0043 0.437 0.437
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.2943 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.2943 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.2943 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.36 0.36
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.437 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.1562 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.2943 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.2943 0.5
Brugia malayi Inositol-1 0.0039 0.2943 0.2943
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.437 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.2943 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.437 1
Entamoeba histolytica hypothetical protein 0.0043 0.437 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.2943 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) inositol-1 0.0039 0.2943 0.2943
Schistosoma mansoni hypothetical protein 0.0041 0.36 0.4603
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.2943 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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