Detailed information for compound 1299593

Basic information

Technical information
  • TDR Targets ID: 1299593
  • Name: ethyl 1-(phenylcarbamothioyl)piperidine-4-car boxylate
  • MW: 292.397 | Formula: C15H20N2O2S
  • H donors: 0 H acceptors: 1 LogP: 2.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=Nc1ccccc1)S
  • InChi: 1S/C15H20N2O2S/c1-2-19-14(18)12-8-10-17(11-9-12)15(20)16-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,16,20)
  • InChiKey: DDRAOTMSVZTIIM-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[(phenylamino)-thioxomethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-(phenylthiocarbamoyl)isonipecotic acid ethyl ester
  • 1-Phenylthiocarbamoyl-piperidine-4-carboxylic acid ethyl ester
  • BAS 04887316
  • Oprea1_239235
  • ST5276239
  • MLS000686933
  • SMR000284464

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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
Entamoeba histolytica hypothetical protein 0.0036 0.0012 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0012 0.0012
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.1156 0.1156
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0136 0.3284 0.3284
Loa Loa (eye worm) hypothetical protein 0.0113 0.2546 0.9188
Onchocerca volvulus 0.005 0.0458 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0012 0.0032
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.2771 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.2546 0.9188
Schistosoma mansoni jumonji domain containing protein 0.0071 0.1156 0.3175
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.005 0.0458 0.1652
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.1156 0.1156
Echinococcus multilocularis tumor protein p63 0.034 1 1
Schistosoma mansoni hypothetical protein 0.0136 0.3284 0.9016
Schistosoma mansoni thyroid hormone receptor 0.0147 0.3642 1
Brugia malayi hypothetical protein 0.0036 0.0012 0.0042
Loa Loa (eye worm) hypothetical protein 0.0077 0.1368 0.4935
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.1156 0.1156
Brugia malayi MH2 domain containing protein 0.012 0.2771 1
Brugia malayi jmjC domain containing protein 0.0071 0.1156 0.4173
Entamoeba histolytica hypothetical protein 0.0036 0.0012 0.5
Schistosoma mansoni hypothetical protein 0.0077 0.1368 0.3755
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1156 0.3175
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.1156 0.1156
Schistosoma mansoni hypothetical protein 0.0036 0.0012 0.0032
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.1368 0.4935
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.2771 1
Entamoeba histolytica hypothetical protein 0.0036 0.0012 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0136 0.3284 0.3284
Entamoeba histolytica hypothetical protein 0.0036 0.0012 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.1156 0.4173
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0458 0.1257
Echinococcus multilocularis thyroid hormone receptor alpha 0.0147 0.3642 0.3642
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.1156 0.3175
Schistosoma mansoni thyroid hormone receptor 0.0147 0.3642 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.2546 0.9188
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.2546 0.9188
Brugia malayi jmjC domain containing protein 0.0071 0.1156 0.4173

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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