Detailed information for compound 1322511

Basic information

Technical information
  • TDR Targets ID: 1322511
  • Name: 2-[[2-(benzoylamino)-3-(3,4,5-trimethoxypheny l)prop-2-enoyl]amino]-2-phenylacetic acid
  • MW: 490.505 | Formula: C27H26N2O7
  • H donors: 3 H acceptors: 4 LogP: 3.87 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C(/C(=O)NC(c2ccccc2)C(=O)O)\NC(=O)c2ccccc2)cc(c1OC)OC
  • InChi: 1S/C27H26N2O7/c1-34-21-15-17(16-22(35-2)24(21)36-3)14-20(28-25(30)19-12-8-5-9-13-19)26(31)29-23(27(32)33)18-10-6-4-7-11-18/h4-16,23H,1-3H3,(H,28,30)(H,29,31)(H,32,33)/b20-14-
  • InChiKey: ZXZPFGGUUZDXND-ZHZULCJRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(Z)-2-(benzoylamino)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-2-phenylacetic acid
  • 2-[[(Z)-2-(benzoylamino)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-2-phenyl-acetic acid
  • 2-[[2-(benzoylamino)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-2-phenyl-acetic acid
  • 2-[[(Z)-1-oxo-2-[(oxo-phenylmethyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]-2-phenylacetic acid
  • 2-[[1-oxo-2-[(oxo-phenylmethyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]-2-phenylacetic acid
  • 2-[[2-(benzoylamino)-3-(3,4,5-trimethoxyphenyl)acryloyl]amino]-2-phenyl-acetic acid
  • 2-[[(Z)-2-(benzoylamino)-3-(3,4,5-trimethoxyphenyl)acryloyl]amino]-2-phenyl-acetic acid
  • 2-phenyl-2-[[2-(phenylcarbonylamino)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethanoic acid
  • 2-phenyl-2-[[(Z)-2-(phenylcarbonylamino)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethanoic acid
  • STOCK1N-20244

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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 brucei apurinic/apyrimidinic endonuclease, 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
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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
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
Plasmodium falciparum 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
Schistosoma japonicum ko:K10772 AP endonuclease 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
Schistosoma mansoni ap endonuclease 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
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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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 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 ko:K10771 AP endonuclease 1, 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis BC026374 protein (S09 family) 0.0085 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Echinococcus multilocularis geminin 0.0205 0.381 0.381
Schistosoma mansoni BC026374 protein (S09 family) 0.0085 0.1294 0.1294
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Echinococcus granulosus acetylcholinesterase 0.05 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0085 0.1294 0.1294
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0085 0.1294 1
Echinococcus granulosus neuroligin 0.0085 0.1294 0.1294
Schistosoma mansoni hypothetical protein 0.0205 0.381 0.381
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.05 1 1
Loa Loa (eye worm) carboxylesterase 0.0085 0.1294 0.1294
Loa Loa (eye worm) carboxylesterase 0.05 1 1
Onchocerca volvulus 0.0085 0.1294 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.05 1 1
Loa Loa (eye worm) carboxylesterase 0.0085 0.1294 0.1294
Onchocerca volvulus 0.0085 0.1294 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0085 0.1294 0.1294
Echinococcus multilocularis acetylcholinesterase 0.05 1 1
Echinococcus granulosus acetylcholinesterase 0.05 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0085 0.1294 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0085 0.1294 0.1294
Schistosoma mansoni hypothetical protein 0.0205 0.381 0.381
Echinococcus granulosus geminin 0.0205 0.381 0.381
Onchocerca volvulus 0.0085 0.1294 0.5
Brugia malayi Carboxylesterase family protein 0.0085 0.1294 0.1294
Schistosoma mansoni gliotactin 0.0085 0.1294 0.1294
Mycobacterium tuberculosis Carboxylesterase LipT 0.0085 0.1294 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0085 0.1294 0.1294
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Onchocerca volvulus 0.0085 0.1294 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Echinococcus granulosus carboxylesterase 5A 0.05 1 1
Brugia malayi Carboxylesterase family protein 0.0085 0.1294 0.1294
Brugia malayi Carboxylesterase family protein 0.05 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0085 0.1294 0.1294
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0085 0.1294 1
Loa Loa (eye worm) hypothetical protein 0.05 1 1
Echinococcus multilocularis neuroligin 0.0085 0.1294 0.1294
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.05 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0085 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.05 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0085 0.1294 1
Brugia malayi hypothetical protein 0.0085 0.1294 0.1294
Onchocerca volvulus 0.0085 0.1294 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0085 0.1294 0.1294
Echinococcus granulosus BC026374 protein S09 family 0.0085 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Trichomonas vaginalis spcc417.12 protein, putative 0.0085 0.1294 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.05 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Schistosoma mansoni acetylcholinesterase 0.0085 0.1294 0.1294
Brugia malayi Carboxylesterase family protein 0.0085 0.1294 0.1294
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1294 0.1294
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0085 0.1294 0.1294
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0085 0.1294 0.1294

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.4662 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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

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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