Detailed information for compound 1496396

Basic information

Technical information
  • TDR Targets ID: 1496396
  • Name: (4-acetyl-2,6-dimethylphenyl) benzoate
  • MW: 268.307 | Formula: C17H16O3
  • H donors: 0 H acceptors: 2 LogP: 3.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)Oc1c(C)cc(cc1C)C(=O)C
  • InChi: 1S/C17H16O3/c1-11-9-15(13(3)18)10-12(2)16(11)20-17(19)14-7-5-4-6-8-14/h4-10H,1-3H3
  • InChiKey: YIMRTAMGFYEANJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-acetyl-2,6-dimethyl-phenyl) benzoate
  • benzoic acid (4-acetyl-2,6-dimethylphenyl) ester
  • benzoic acid (4-acetyl-2,6-dimethyl-phenyl) ester
  • (4-ethanoyl-2,6-dimethyl-phenyl) benzoate
  • 5408-66-2
  • NSC8357

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis 0.0157 0.0855 0.0721
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0157 0.0855 0.5
Plasmodium vivax hypothetical protein, conserved 0.0157 0.0855 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0157 0.0855 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0144 0.1682
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0157 0.0855 0.0721
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0157 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Plasmodium vivax hypothetical protein, conserved 0.0157 0.0855 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0157 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Toxoplasma gondii histone lysine-specific demethylase 0.0157 0.0855 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0157 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Schistosoma mansoni amine oxidase 0.0157 0.0855 0.0721
Brugia malayi amine oxidase, flavin-containing family protein 0.0157 0.0855 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0144 0.1682
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0157 0.0855 0.0839
Loa Loa (eye worm) hypothetical protein 0.0157 0.0855 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1194 1 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1037 0.8614 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1194 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0157 0.0855 0.0839
Schistosoma mansoni amine oxidase 0.0157 0.0855 0.0721
Plasmodium falciparum protoporphyrinogen oxidase 0.0157 0.0855 0.5
Brugia malayi SWIRM domain containing protein 0.0157 0.0855 1
Leishmania major UDP-galactopyranose mutase 0.0157 0.0855 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0157 0.0855 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.0144 0.1682
Echinococcus multilocularis protoporphyrinogen oxidase 0.1194 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1194 1 0.5
Brugia malayi RNA binding protein 0.0076 0.0144 0.1682
Brugia malayi hypothetical protein 0.0157 0.0855 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0157 0.0855 0.0721
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0144 0.1682
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0157 0.0855 0.5
Onchocerca volvulus 0.0157 0.0855 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.1037 0.8614 1
Brugia malayi TAR-binding protein 0.0076 0.0144 0.1682

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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