Detailed information for compound 1377769

Basic information

Technical information
  • TDR Targets ID: 1377769
  • Name: [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methy l 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbox ylate
  • MW: 436.417 | Formula: C22H20N4O6
  • H donors: 0 H acceptors: 6 LogP: 2.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=O)N(C1)CCc1ccccc1)OCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C22H20N4O6/c27-20-12-17(13-25(20)11-10-15-4-2-1-3-5-15)22(28)31-14-19-23-24-21(32-19)16-6-8-18(9-7-16)26(29)30/h1-9,17H,10-14H2
  • InChiKey: QUOLYMHUWJNYSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl ester
  • 5-keto-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl ester
  • T5359059

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.1847 0.0183
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1847 0.0189
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1695 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Leishmania major DNA polymerase eta, putative 0.0038 0.5597 0.4874
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Leishmania major DNA polymerase eta, putative 0.0054 0.9701 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.1847 0.0189
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.5597 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1695 0.1747
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.1847 0.0183
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.9701 0.964
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1847 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.9701 0.964
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.9701 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1847 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.1847 0.0189
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1847 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1847 0.0183
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Echinococcus granulosus dna polymerase eta 0.0054 0.9701 0.964
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1847 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.9701 0.964
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.1847 0.0183
Echinococcus multilocularis dna polymerase kappa 0.0023 0.1847 0.0183
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1847 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.9701 0.964
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1695 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.5597 0.4874
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1847 0.0189
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1847 0.0189
Echinococcus granulosus dna polymerase kappa 0.0023 0.1847 0.0183
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.1847 0.0183
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.9701 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.1847 0.0183
Trypanosoma brucei unspecified product 0.0023 0.1847 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1695 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.1847 0.0189
Giardia lamblia DINP protein human, muc B family 0.0023 0.1847 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1695 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1062 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 42.5615 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 89.1251 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) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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