Detailed information for compound 1268731

Basic information

Technical information
  • TDR Targets ID: 1268731
  • Name: ethyl 4-[[1-(phenylmethylsulfonyl)piperidine- 4-carbonyl]amino]benzoate
  • MW: 430.517 | Formula: C22H26N2O5S
  • H donors: 1 H acceptors: 4 LogP: 2.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
  • InChi: 1S/C22H26N2O5S/c1-2-29-22(26)19-8-10-20(11-9-19)23-21(25)18-12-14-24(15-13-18)30(27,28)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,23,25)
  • InChiKey: UHIPNUFXLIBZKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[oxo-[1-(phenylmethylsulfonyl)-4-piperidinyl]methyl]amino]benzoic acid ethyl ester
  • 4-[[1-(benzylsulfonyl)piperidine-4-carbonyl]amino]benzoic acid ethyl ester
  • ethyl 4-[[1-(phenylmethylsulfonyl)piperidin-4-yl]carbonylamino]benzoate
  • D356-0283
  • NCGC00119685-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1091 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1091 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.3821 0.3629
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1091 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1091 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1091 0.0815
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.3303 0.3212
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2997 0.3566
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1075 0.0954
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1091 0.0969
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.3303 0.3212
Loa Loa (eye worm) hypothetical protein 0.0046 0.1247 0.1247
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1075 0.0954
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1091 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0134 0.016
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1091 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1091 0.1091
Brugia malayi bZIP transcription factor family protein 0.0082 0.3303 0.3095
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1091 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1091 0.5
Onchocerca volvulus 0.0114 0.5172 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1091 0.0969
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2746 0.2647
Schistosoma mansoni alpha-glucosidase 0.0169 0.8406 1
Schistosoma mansoni jun-related protein 0.0066 0.2413 0.287
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Brugia malayi hypothetical protein 0.0064 0.2282 0.2043
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1091 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0052 0.1547 0.1547
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1091 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2746 0.2647
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1091 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.1242 0.097
Echinococcus multilocularis jun protein 0.0082 0.3303 0.3212
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1091 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.8406 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.3173 0.3173
Schistosoma mansoni alpha glucosidase 0.0044 0.1091 0.1298
Schistosoma mansoni hypothetical protein 0.0066 0.2413 0.287
Loa Loa (eye worm) hypothetical protein 0.0049 0.1413 0.1413
Trypanosoma brucei glucosidase, putative 0.0044 0.1091 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1091 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1091 0.5
Echinococcus granulosus jun protein 0.0082 0.3303 0.3212
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1091 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 35.4813 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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