Detailed information for compound 1376338

Basic information

Technical information
  • TDR Targets ID: 1376338
  • Name: [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo ethyl] 4-acetamidobenzoate
  • MW: 399.397 | Formula: C20H21N3O6
  • H donors: 1 H acceptors: 4 LogP: 0.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)C(=O)OCC(=O)N1CCN(CC1)C(=O)c1ccco1
  • InChi: 1S/C20H21N3O6/c1-14(24)21-16-6-4-15(5-7-16)20(27)29-13-18(25)22-8-10-23(11-9-22)19(26)17-3-2-12-28-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)
  • InChiKey: SMKJSKMAZYESJO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl] 4-acetamidobenzoate
  • 4-acetamidobenzoic acid [2-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-oxoethyl] ester
  • 4-acetamidobenzoic acid [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-keto-ethyl] ester
  • [2-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-oxo-ethyl] 4-acetamidobenzoate
  • T0516-0689
  • ZINC03314766

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum apurinic/apyrimidinic endonuclease-redox 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Trypanosoma cruzi 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Theileria parva hypothetical protein 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Schistosoma mansoni ap endonuclease 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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 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
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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trichomonas vaginalis ap endonuclease, 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi exodeoxyribonuclease III family protein 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Schistosoma mansoni ap endonuclease 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
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
Leishmania major hypothetical protein, conserved 0.003 0.0086 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0285 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0024 0.5
Onchocerca volvulus 0.1269 1 1
Onchocerca volvulus 0.1269 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0727 0.5666 0.5655
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0727 0.5666 0.5666
Loa Loa (eye worm) hypothetical protein 0.0541 0.4177 0.4163
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0285 0.0285
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0285 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.0541 0.4177 0.4163
Onchocerca volvulus 0.1269 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0727 0.5666 0.5666
Onchocerca volvulus 0.1269 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0024 0.0024
Onchocerca volvulus 0.1269 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.1269 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0086 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0086 0.0062
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0086 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0086 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0285 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.1269 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0541 0.4177 1
Loa Loa (eye worm) hypothetical protein 0.0727 0.5666 0.5655
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0285 1
Loa Loa (eye worm) hypothetical protein 0.0541 0.4177 0.4163
Loa Loa (eye worm) hypothetical protein 0.0541 0.4177 0.4163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0285 1
Onchocerca volvulus 0.1269 1 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.1269 1 1
Brugia malayi hypothetical protein 0.0727 0.5666 0.5666
Onchocerca volvulus 0.0727 0.5666 0.2556
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0086 1
Brugia malayi hypothetical protein 0.0541 0.4177 0.4177
Loa Loa (eye worm) hypothetical protein 0.0727 0.5666 0.5655
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0727 0.5666 0.5655
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0285 1
Onchocerca volvulus 0.1269 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0727 0.5666 0.5666
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0024 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0285 0.0261
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.1269 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.0727 0.5666 0.5655
Brugia malayi LBP/BPI 0.0541 0.4177 0.4177
Loa Loa (eye worm) hypothetical protein 0.0727 0.5666 0.5655
Brugia malayi hypothetical protein 0.0727 0.5666 0.5666
Onchocerca volvulus 0.1269 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0086 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0285 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0024 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0727 0.5666 0.5655
Onchocerca volvulus 0.0727 0.5666 0.2556
Brugia malayi hypothetical protein 0.003 0.0086 0.0086

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0053 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No 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) 8.9125 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) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

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