Detailed information for compound 1374879

Basic information

Technical information
  • TDR Targets ID: 1374879
  • Name: ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridi n-1-ium-4-carboxylate bromide
  • MW: 368.198 | Formula: C16H15BrFNO3
  • H donors: 0 H acceptors: 2 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc[n+](cc1)CC(=O)c1ccc(cc1)F.[Br-]
  • InChi: 1S/C16H15FNO3.BrH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1
  • InChiKey: WKWUAQWRWYBWKE-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[2-(4-fluorophenyl)-2-oxo-ethyl]pyridin-1-ium-4-carboxylate bromide
  • 1-[2-(4-fluorophenyl)-2-oxoethyl]-4-pyridin-1-iumcarboxylic acid ethyl ester bromide
  • 1-[2-(4-fluorophenyl)-2-keto-ethyl]pyridin-1-ium-4-carboxylic acid ethyl ester bromide
  • SMR000212961
  • 4-Ethoxycarbonyl-1-[2-(4-fluoro-phenyl)-2-oxo-ethyl]-pyridinium
  • MLS000589561

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Plasmodium knowlesi 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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania donovani 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
Theileria parva hypothetical 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Trypanosoma brucei 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0898 1
Echinococcus multilocularis hexokinase 0.0587 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0577 0.0577
Brugia malayi hexokinase type II 0.0186 0.2905 0.2905
Brugia malayi Pre-SET motif family protein 0.0036 0.0237 0.0237
Loa Loa (eye worm) hexokinase 0.0587 1 1
Onchocerca volvulus 0.0368 0.6124 0.603
Leishmania major hexokinase, putative 0.0587 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0237 0.0237
Plasmodium vivax hexokinase, putative 0.0587 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0898 0.0898
Leishmania major hexokinase, putative 0.0587 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2796 0.2796
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0237 0.0237
Schistosoma mansoni hexokinase 0.0587 1 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.2905 0.2905
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0898 1
Echinococcus multilocularis hexokinase type 2 0.0587 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.2796 0.2796
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0577 0.0577
Echinococcus granulosus muscleblind protein 0.018 0.2796 0.2796
Trypanosoma brucei hexokinase, putative 0.0587 1 1
Loa Loa (eye worm) hexokinase type II 0.0587 1 1
Trypanosoma cruzi hexokinase, putative 0.0587 1 1
Trypanosoma cruzi hexokinase, putative 0.0587 1 1
Treponema pallidum hexokinase (hxk) 0.0587 1 1
Onchocerca volvulus 0.0286 0.467 0.4541
Onchocerca volvulus Hexokinase homolog 0.0368 0.6124 0.603
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0898 0.0898
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0577 0.0577
Brugia malayi Hexokinase family protein 0.0181 0.2816 0.2816
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0237 0.0237
Onchocerca volvulus 0.0587 1 1
Plasmodium falciparum hexokinase 0.0587 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0898 0.0898
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0237 0.0237
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0577 0.0577
Echinococcus multilocularis hexokinase 0.0587 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0237 0.0237
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0898 0.0898
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0237 0.0237
Trypanosoma brucei hexokinase 0.0587 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0237 0.0237
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4055 0.4055
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0898 0.0898
Echinococcus granulosus hexokinase type 2 0.0587 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0898 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0577 0.0577
Onchocerca volvulus 0.0587 1 1
Echinococcus granulosus hexokinase 0.0587 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.4055 0.4055
Brugia malayi Hexokinase family protein 0.0587 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0237 0.0237
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0898 1
Echinococcus multilocularis muscleblind protein 0.018 0.2796 0.2796
Echinococcus multilocularis hexokinase 0.0587 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2796 0.2796
Trichomonas vaginalis set domain proteins, putative 0.0286 0.467 1
Brugia malayi Muscleblind-like protein 0.018 0.2796 0.2796
Brugia malayi Hexokinase family protein 0.0368 0.6124 0.6124
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0577 0.0577
Loa Loa (eye worm) hypothetical protein 0.0186 0.2905 0.2905
Echinococcus granulosus hexokinase 0.0587 1 1
Onchocerca volvulus 0.0587 1 1
Entamoeba histolytica hexokinase 2 0.0587 1 1
Toxoplasma gondii hexokinase 0.0587 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0237 0.0237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0577 0.0577
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0577 0.0577
Trypanosoma brucei hexokinase 0.0587 1 1
Echinococcus granulosus hexokinase 0.0587 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0577 0.0577
Loa Loa (eye worm) hexokinase 0.0181 0.2816 0.2816
Loa Loa (eye worm) hypothetical protein 0.0036 0.0237 0.0237
Entamoeba histolytica hexokinase 1 0.0587 1 1
Loa Loa (eye worm) hexokinase 0.0368 0.6124 0.6124
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0898 0.0898
Loa Loa (eye worm) hexokinase 0.0587 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.04 0.6693 0.6693
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0063 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 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
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 7.9433 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 (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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