Detailed information for compound 1490390

Basic information

Technical information
  • TDR Targets ID: 1490390
  • Name: ethyl 4-(2-methoxyethyl)-1-[(E)-3-(2-methoxyp henyl)prop-2-enyl]piperidine-4-carboxylate
  • MW: 361.475 | Formula: C21H31NO4
  • H donors: 0 H acceptors: 1 LogP: 3.12 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCC1(CCN(CC1)C/C=C/c1ccccc1OC)C(=O)OCC
  • InChi: 1S/C21H31NO4/c1-4-26-20(23)21(13-17-24-2)11-15-22(16-12-21)14-7-9-18-8-5-6-10-19(18)25-3/h5-10H,4,11-17H2,1-3H3/b9-7+
  • InChiKey: QLHAOODESNWFFL-VQHVLOKHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(2-methoxyethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-piperidinecarboxylic acid ethyl ester
  • 4-(2-methoxyethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]isonipecotic acid ethyl ester
  • MLS001000324
  • SMR000498574
  • ethyl 4-(2-methoxyethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-4-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus prolyl endopeptidase 0.0295 0.0182 0.0291
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.5639 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1304 0.2035 0.304
Onchocerca volvulus Prolyl endopeptidase homolog 0.0295 0.0182 0.0291
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.0986 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5639 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.0986 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1304 0.2035 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1304 0.2035 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.0986 1
Loa Loa (eye worm) hypothetical protein 0.0347 0.0279 0.0444
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.0986 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.5639 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0295 0.0182 0.0291
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0295 0.0182 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1304 0.2035 0.3243
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.0986 1
Brugia malayi hypothetical protein 0.0956 0.1397 0.2226
Echinococcus multilocularis prolyl endopeptidase 0.0295 0.0182 0.0291
Trichomonas vaginalis conserved hypothetical protein 0.0295 0.0182 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1304 0.2035 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0295 0.0182 0.5
Loa Loa (eye worm) hypothetical protein 0.0956 0.1397 0.2226
Brugia malayi prolyl oligopeptidase family protein 0.3613 0.6277 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3613 0.6277 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.0182 0.0291
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3613 0.6277 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0295 0.0182 0.5
Loa Loa (eye worm) hypothetical protein 0.0295 0.0182 0.0291
Brugia malayi prolyl oligopeptidase family protein 0.0295 0.0182 0.0291
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3613 0.6277 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1304 0.2035 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0295 0.0182 0.0291
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1304 0.2035 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0295 0.0182 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1304 0.2035 0.3243
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0295 0.0182 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0295 0.0182 0.0291
Loa Loa (eye worm) prolyl oligopeptidase 0.3613 0.6277 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.5639 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3613 0.6277 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.5639 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5639 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1304 0.2035 0.3243
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.5639 1 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1251 0.1939 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0295 0.0182 0.0291
Brugia malayi prolyl oligopeptidase family protein 0.0295 0.0182 0.0291

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3162 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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 (functional) 35.4813 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.