Detailed information for compound 1317379

Basic information

Technical information
  • TDR Targets ID: 1317379
  • Name: 1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(1,3,4-th iadiazol-2-yl)pyrrolidine-3-carboxamide
  • MW: 334.369 | Formula: C15H15FN4O2S
  • H donors: 1 H acceptors: 4 LogP: 1.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CN(C(=O)C1)CCc1ccc(cc1)F)Nc1scnn1
  • InChi: 1S/C15H15FN4O2S/c16-12-3-1-10(2-4-12)5-6-20-8-11(7-13(20)21)14(22)18-15-19-17-9-23-15/h1-4,9,11H,5-8H2,(H,18,19,22)
  • InChiKey: JSRHKSJKDVAULP-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(1,3,4-thiadiazol-2-yl)-3-pyrrolidinecarboxamide
  • 1-[2-(4-fluorophenyl)ethyl]-5-keto-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
  • STK227230
  • BAS 13780868

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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 mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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 apurinic/apyrimidinic endonuclease, 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
Brugia malayi exodeoxyribonuclease III family protein 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768

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
Chlamydia trachomatis dihydrofolate reductase 0.0189 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0189 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0347 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1844 0.1844
Echinococcus granulosus dihydrofolate reductase 0.0189 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0347 0.0347
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0347 0.1076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1844 0.1844
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0072 0.3223 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0347 0.1076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1844 0.1844
Schistosoma mansoni ap endonuclease 0.0023 0.0347 0.0347
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0347 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1844 0.1844
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1844 0.1844
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0347 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0347 0.1076
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0347 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0347 0.0347
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0072 0.3223 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0347 0.1076
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0189 1 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0347 0.1076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1844 0.1844
Toxoplasma gondii exonuclease III APE 0.0023 0.0347 0.1076
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1844 0.1844
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0072 0.3223 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0347 0.0347
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0189 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0347 0.1076
Loa Loa (eye worm) dihydrofolate reductase 0.0189 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0072 0.3223 1
Brugia malayi Dihydrofolate reductase 0.0189 1 1
Schistosoma mansoni dihydrofolate reductase 0.0189 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0072 0.3223 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0347 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0072 0.3223 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0347 0.0347
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0347 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0189 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1844 0.1844
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0347 0.0347
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0347 0.0347
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1844 0.1844

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3769 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 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

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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