Detailed information for compound 875258

Basic information

Technical information
  • TDR Targets ID: 875258
  • Name: N'-(2-methoxyethyl)-N-[2-(4-phenylpiperazin-1 -yl)-2-pyridin-3-ylethyl]oxamide
  • MW: 411.497 | Formula: C22H29N5O3
  • H donors: 2 H acceptors: 3 LogP: 1.19 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C22H29N5O3/c1-30-15-10-24-21(28)22(29)25-17-20(18-6-5-9-23-16-18)27-13-11-26(12-14-27)19-7-3-2-4-8-19/h2-9,16,20H,10-15,17H2,1H3,(H,24,28)(H,25,29)
  • InChiKey: DNZNADGMJRBVHM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N'-(2-methoxyethyl)-N-[2-(4-phenylpiperazin-1-yl)-2-(3-pyridyl)ethyl]oxamide
  • N'-(2-methoxyethyl)-N-[2-(4-phenyl-1-piperazinyl)-2-(3-pyridyl)ethyl]oxamide
  • N'-(2-methoxyethyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-yl-ethyl]ethanediamide
  • E155-0168
  • NCGC00120677-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.165 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0644 0.3731 0.3731
Loa Loa (eye worm) glutathione reductase 0.0046 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0365 0.0365
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0437 0.0075
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.165 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.165 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0437 0.0437
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0365 0.0365
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0648 0.3757 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0365 0.0365
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0648 0.3757 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.165 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0648 0.3757 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0365 0.0365
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0437 0.0437
Loa Loa (eye worm) thioredoxin reductase 0.0046 0 0.5
Leishmania major dihydroorotate dehydrogenase 0.165 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.165 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0437 0.0437
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0648 0.3757 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0365 0.0365
Schistosoma mansoni dihydroorotate dehydrogenase 0.165 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.165 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0648 0.3757 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0648 0.3757 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.165 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.165 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.165 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0648 0.3757 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.165 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.165 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0365 0.0365
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.165 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0644 0.3731 0.3731

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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