Detailed information for compound 737367

Basic information

Technical information
  • TDR Targets ID: 737367
  • Name: methyl 2-[3-[(3-methylbenzoyl)amino]phenoxy]a cetate
  • MW: 299.321 | Formula: C17H17NO4
  • H donors: 1 H acceptors: 2 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)COc1cccc(c1)NC(=O)c1cccc(c1)C
  • InChi: 1S/C17H17NO4/c1-12-5-3-6-13(9-12)17(20)18-14-7-4-8-15(10-14)22-11-16(19)21-2/h3-10H,11H2,1-2H3,(H,18,20)
  • InChiKey: PZIIUZCNPXQDBP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[[(3-methylphenyl)-oxomethyl]amino]phenoxy]acetic acid methyl ester
  • 2-[3-[(3-methylbenzoyl)amino]phenoxy]acetic acid methyl ester
  • methyl 2-[3-[(3-methylphenyl)carbonylamino]phenoxy]ethanoate
  • STK223983
  • ZINC00470446
  • CBKinase1_003592
  • CBKinase1_015992
  • MLS000663627
  • SMR000292761
  • methyl {3-[(3-methylbenzoyl)amino]phenoxy}acetate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 DNA apurinic or apyrimidinic site lyase 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
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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 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
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
Schistosoma mansoni ap 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Neospora caninum 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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 brucei apurinic/apyrimidinic endonuclease, 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
Cryptosporidium parvum conserved hypothetical 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0195 0.0195
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Onchocerca volvulus 0.0025 0.0195 0.5
Echinococcus granulosus acetylcholinesterase 0.0149 1 1
Brugia malayi Carboxylesterase family protein 0.0025 0.0195 0.0195
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0025 0.0195 0.0195
Schistosoma mansoni neuroligin 3 (S09 family) 0.0025 0.0195 0.0195
Echinococcus multilocularis carboxylesterase 5A 0.0149 1 1
Echinococcus granulosus carboxylesterase 5A 0.0149 1 1
Schistosoma mansoni gliotactin 0.0025 0.0195 0.0195
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0.0195 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0.0195 1
Echinococcus granulosus neuroligin 0.0025 0.0195 0.0195
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2575 0.2575
Schistosoma mansoni BC026374 protein (S09 family) 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Brugia malayi hypothetical protein 0.0025 0.0195 0.0195
Echinococcus multilocularis BC026374 protein (S09 family) 0.0025 0.0195 0.0195
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Onchocerca volvulus 0.0025 0.0195 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2575 0.2575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2575 0.2575
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0.0195 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0025 0.0195 0.0195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2575 0.2575
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0025 0.0195 0.0195
Echinococcus multilocularis acetylcholinesterase 0.0149 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2575 0.2575
Schistosoma mansoni acetylcholinesterase 0.0025 0.0195 0.0195
Brugia malayi Carboxylesterase family protein 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Brugia malayi Carboxylesterase family protein 0.0025 0.0195 0.0195
Echinococcus granulosus para nitrobenzyl esterase 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Loa Loa (eye worm) carboxylesterase 0.0149 1 1
Loa Loa (eye worm) carboxylesterase 0.0025 0.0195 0.0195
Echinococcus granulosus acetylcholinesterase 0.0149 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2575 0.2575
Echinococcus granulosus BC026374 protein S09 family 0.0025 0.0195 0.0195
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 1 1
Brugia malayi Carboxylesterase family protein 0.0149 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Onchocerca volvulus 0.0025 0.0195 0.5
Loa Loa (eye worm) carboxylesterase 0.0025 0.0195 0.0195
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2575 0.2575
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2575 0.2575
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0195 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.0195 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.0195 0.0195
Onchocerca volvulus 0.0025 0.0195 0.5
Echinococcus multilocularis neuroligin 0.0025 0.0195 0.0195
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0.0195 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0025 0.0195 0.0195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2575 0.2575
Echinococcus multilocularis acetylcholinesterase 0.0149 1 1
Onchocerca volvulus 0.0025 0.0195 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0195 0.0195

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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