Detailed information for compound 1859729

Basic information

Technical information
  • TDR Targets ID: 1859729
  • Name: (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoic aci d ethyl ester
  • MW: 246.219 | Formula: C12H10N2O4
  • H donors: 0 H acceptors: 4 LogP: 2.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C(=C/c1cccc(c1)[N+](=O)[O-])/C#N
  • InChi: 1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3/b10-6+
  • InChiKey: BUEJQBJZGAURKT-UXBLZVDNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-cyano-3-(3-nitrophenyl)acrylic acid ethyl ester
  • 2-cyano-3-(3-nitrophenyl)prop-2-enoic acid ethyl ester
  • 2-cyano-3-(3-nitrophenyl)acrylic acid ethyl ester
  • 2-Cyano-3-(3-nitro-phenyl)-acrylic acid ethyl ester
  • AIDS-136183
  • AIDS136183
  • BAS 00381033
  • CBMicro_009136
  • ethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
  • ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate
  • Ethyl 2-cyano-3-(3-(hydroxy(oxido)amino)phenyl)acrylate
  • MLS000756789
  • NSC637308
  • SMR000529066
  • ST5225952
  • ZINC00160781

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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 APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Cryptosporidium parvum conserved hypothetical 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
Plasmodium yoelii putative AP endonuclease-related 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica exodeoxyribonuclease III, 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 donovani apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma mansoni ap 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
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2667 0.6023
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2667 0.6023
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.1658 0.3471
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2667 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4088 0.9297
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2667 0.5651
Trichomonas vaginalis Phospholipase C precursor, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.092 0.1996
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.1658 0.3471
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Schistosoma mansoni intermediate filament proteins 0.0033 0.4088 0.4057
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0109 0.0056
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0939 0.2042
Echinococcus multilocularis lamin 0.0033 0.4088 0.8724
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 1
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4363
Loa Loa (eye worm) hypothetical protein 0.0015 0.1572 0.3501
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0584
Echinococcus granulosus lamin dm0 0.0033 0.4088 0.8724
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.1916
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2667 1
Onchocerca volvulus 0.0035 0.4393 1
Trichomonas vaginalis helicase, putative 0.0008 0.0525 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Echinococcus multilocularis musashi 0.0033 0.4088 0.8724
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2667 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0634 0.1257
Echinococcus multilocularis lamin dm0 0.0033 0.4088 0.8724
Echinococcus granulosus intermediate filament protein 0.0033 0.4088 0.8724
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.1969
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2667 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4088 0.9297
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2667 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 1
Schistosoma mansoni ap endonuclease 0.0023 0.2667 0.2628
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Loa Loa (eye worm) hypothetical protein 0.0016 0.1658 0.3699
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0634 0.1257
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.1908 0.4273
Loa Loa (eye worm) hypothetical protein 0.0033 0.4088 0.9297
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 1
Brugia malayi intermediate filament protein 0.0033 0.4088 0.9297
Echinococcus granulosus lamin 0.0033 0.4088 0.8724
Onchocerca volvulus 0.0033 0.4088 0.9297
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2667 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 0.1969
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0634 0.1257
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2667 0.5651
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2667 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.1916
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0005 0.0053 0.0199
Schistosoma mansoni lamin 0.0033 0.4088 0.4057
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 0.1969
Onchocerca volvulus 0.0033 0.4088 0.9297
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Echinococcus granulosus cpg binding protein 0.0037 0.4678 1
Toxoplasma gondii exonuclease III APE 0.0023 0.2667 0.2966
Loa Loa (eye worm) hypothetical protein 0.0032 0.4002 0.9099
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Loa Loa (eye worm) hypothetical protein 0.0015 0.1572 0.3501
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1908 0.4273
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4088 0.9297
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2667 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0005 0.0053 0.0199
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2667 1
Schistosoma mansoni ap endonuclease 0.0023 0.2667 0.2628
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0005 0.0053 0.0199
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2667 0.5
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0634 0.1257
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.465
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2667 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2667 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 0.1969
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.465
Schistosoma mansoni lamin 0.0033 0.4088 0.4057

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6679 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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
Potency (functional) = 15.8489 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 37.6505 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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