Detailed information for compound 1383479

Basic information

Technical information
  • TDR Targets ID: 1383479
  • Name: ethyl N-(4-methoxy-2-piperidin-1-ylsulfonylph enyl)carbamate
  • MW: 342.411 | Formula: C15H22N2O5S
  • H donors: 1 H acceptors: 3 LogP: 2.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1ccc(cc1S(=O)(=O)N1CCCCC1)OC
  • InChi: 1S/C15H22N2O5S/c1-3-22-15(18)16-13-8-7-12(21-2)11-14(13)23(19,20)17-9-5-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18)
  • InChiKey: LNDQMPXNYBBCNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl N-[4-methoxy-2-(1-piperidylsulfonyl)phenyl]carbamate
  • N-[4-methoxy-2-(1-piperidylsulfonyl)phenyl]carbamic acid ethyl ester
  • N-(4-methoxy-2-piperidinosulfonyl-phenyl)carbamic acid ethyl ester
  • ethyl N-(4-methoxy-2-piperidin-1-ylsulfonyl-phenyl)carbamate
  • ZINC03305405
  • T0512-5675
  • MLS000048808
  • SMR000061999

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8383 1
Brugia malayi Melibiase family protein 0.0082 0.513 0.5046
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1021 0.1218
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1021 0.5
Toxoplasma gondii melibiase subfamily protein 0.0124 0.8383 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.8383 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.8383 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.513 0.6119
Loa Loa (eye worm) hypothetical protein 0.0082 0.513 0.4576
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.513 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1021 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1021 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.513 0.6119
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1021 0.5
Leishmania major hypothetical protein, conserved 0.003 0.1021 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.8383 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8383 1
Brugia malayi hypothetical protein 0.003 0.1021 0.0866
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8383 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1021 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1021 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.8383 1

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) 66.7 uM PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 100 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) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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