Detailed information for compound 819553

Basic information

Technical information
  • TDR Targets ID: 819553
  • Name: ethyl 1-[1-(4-methylphenyl)-2,5-dioxopyrrolid in-3-yl]piperidine-3-carboxylate
  • MW: 344.405 | Formula: C19H24N2O4
  • H donors: 0 H acceptors: 3 LogP: 1.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)C1CC(=O)N(C1=O)c1ccc(cc1)C
  • InChi: 1S/C19H24N2O4/c1-3-25-19(24)14-5-4-10-20(12-14)16-11-17(22)21(18(16)23)15-8-6-13(2)7-9-15/h6-9,14,16H,3-5,10-12H2,1-2H3
  • InChiKey: TUJLLJDZFMTLQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 1-[1-(4-methylphenyl)-2,5-dioxo-pyrrolidin-3-yl]piperidine-3-carboxylate
  • 1-[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-3-piperidinecarboxylic acid ethyl ester
  • 1-[2,5-diketo-1-(4-methylphenyl)pyrrolidin-3-yl]nipecotic acid ethyl ester
  • BIM-0010937.P001
  • CDS1_003513
  • 1-(2,5-Dioxo-1-p-tolyl-pyrrolidin-3-yl)-piperidine-3-carboxylic acid ethyl ester
  • BAS 02238658
  • DivK1c_004553
  • MLS000525977
  • SMR000116451
  • AN-919/13591005
  • T5610367
  • CBMicro_010937

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Onchocerca volvulus 0.0033 0 0.5
Onchocerca volvulus 0.0033 0 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Giardia lamblia Beta tubulin 0.0062 0.6619 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0062 0.6619 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Onchocerca volvulus 0.0033 0 0.5
Trypanosoma cruzi beta tubulin, putative 0.0062 0.6619 0.5
Onchocerca volvulus 0.0033 0 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0062 0.6619 0.6619
Trichomonas vaginalis tubulin gamma chain, putative 0.0062 0.6619 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Toxoplasma gondii beta-tubulin, putative 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0062 0.6619 0.6619
Onchocerca volvulus 0.0033 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Plasmodium falciparum tubulin beta chain 0.0062 0.6619 0.5
Loa Loa (eye worm) tubulin beta chain 0.0062 0.6619 0.6619
Leishmania major beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) BEN-1 protein 0.0062 0.6619 0.6619
Trypanosoma brucei beta tubulin 0.0062 0.6619 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0062 0.6619 0.5
Giardia lamblia Beta tubulin 0.0062 0.6619 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Giardia lamblia Beta tubulin 0.0062 0.6619 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Brugia malayi beta-tubulin, identical 0.0062 0.6619 0.6619
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Onchocerca volvulus 0.0033 0 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Trypanosoma brucei beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) beta-tubulin 0.0062 0.6619 0.6619
Trichomonas vaginalis tubulin, putative 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Plasmodium vivax tubulin beta chain, putative 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica tubulin family protein 0.0062 0.6619 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0062 0.6619 0.6619
Onchocerca volvulus 0.0033 0 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Trypanosoma brucei beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma brucei beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) BEN-1 protein 0.0062 0.6619 0.6619
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Leishmania major beta tubulin 0.0062 0.6619 0.5
Brugia malayi Tubulin beta-1 chain 0.0062 0.6619 0.6619
Entamoeba histolytica tubulin family protein 0.0062 0.6619 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0062 0.6619 0.5
Onchocerca volvulus 0.0033 0 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0062 0.6619 0.5
Toxoplasma gondii beta tubulin 0.0062 0.6619 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Leishmania major beta tubulin 0.0062 0.6619 0.5
Brugia malayi TAR-binding protein 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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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