Detailed information for compound 318652

Basic information

Technical information
  • TDR Targets ID: 318652
  • Name: 1-(2-acetyloxyphenyl)propyl acetate
  • MW: 236.264 | Formula: C13H16O4
  • H donors: 0 H acceptors: 2 LogP: 2.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1OC(=O)C)OC(=O)C
  • InChi: 1S/C13H16O4/c1-4-12(16-9(2)14)11-7-5-6-8-13(11)17-10(3)15/h5-8,12H,4H2,1-3H3
  • InChiKey: DZRMDXUCPXGJPT-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2-acetoxyphenyl)propyl acetate
  • acetic acid 1-(2-acetoxyphenyl)propyl ester
  • 1-(2-acetyloxyphenyl)propyl ethanoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0053 0.0238 0.0238
Brugia malayi excitatory GABA receptor EXP-1A 0.0053 0.0238 0.0238
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0382 0.3594 0.3594
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0053 0.0238 0.0805
Onchocerca volvulus 0.0053 0.0238 0.1149
Loa Loa (eye worm) hypothetical protein 0.0195 0.1691 0.4705
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Onchocerca volvulus 0.0053 0.0238 0.1149
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus granulosus nAChR subunit 0.0053 0.0238 0.0805
Plasmodium vivax SET domain protein, putative 0.0029 0 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0053 0.0238 0.0805
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0053 0.0238 0.0238
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Leishmania major C-8 sterol isomerase-like protein 0.0382 0.3594 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0127 0.1 0.338
Brugia malayi Cation transporter family protein 0.0053 0.0238 0.0238
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0053 0.0238 0.0238
Onchocerca volvulus Putative nachr subunit 0.0053 0.0238 0.1149
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0053 0.0238 0.0238
Trypanosoma brucei C-8 sterol isomerase, putative 0.0382 0.3594 0.5
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0053 0.0238 0.0663
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0053 0.0238 0.0805
Onchocerca volvulus 0.0127 0.1 0.4827
Echinococcus granulosus glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0103 0.0753 0.2094
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0053 0.0238 0.0805
Brugia malayi dihydropteridine reductase-like 0.032 0.2959 0.2959
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0053 0.0238 0.0238
Brugia malayi Cation transporter family protein 0.0053 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus multilocularis glycine receptor subunit beta 0.0053 0.0238 0.0805
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0127 0.1 0.2783
Echinococcus granulosus glycine receptor subunit beta 0.0053 0.0238 0.0805
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Echinococcus granulosus NADP binding domain 0.032 0.2959 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus granulosus glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0127 0.1 0.338
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2072 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0053 0.0238 0.0805
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0053 0.0238 0.0238
Schistosoma mansoni dihydropteridine reductase 0.032 0.2959 1
Brugia malayi Cation transporter family protein 0.0127 0.1 0.1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0053 0.0238 0.0238
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0053 0.0238 0.0238
Loa Loa (eye worm) dihydropteridine reductase-PC 0.032 0.2959 0.8233
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0053 0.0238 0.0663
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0053 0.0238 0.0805
Onchocerca volvulus 0.0233 0.2072 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0053 0.0238 0.0663
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0053 0.0238 0.0805
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Echinococcus granulosus glycine receptor subunit alpha 1 0.0053 0.0238 0.0805
Onchocerca volvulus 0.0127 0.1 0.4827
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus multilocularis nAChR subunit 0.0053 0.0238 0.0805
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0053 0.0238 0.0663
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0053 0.0238 0.0805
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0053 0.0238 0.0238
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0053 0.0238 0.0663
Brugia malayi Pre-SET motif family protein 0.0204 0.1784 0.1784
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) hypothetical protein 0.0382 0.3594 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus multilocularis glycine receptor subunit beta 0.0053 0.0238 0.0805
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0053 0.0238 0.0663
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Onchocerca volvulus 0.0127 0.1 0.4827
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0053 0.0238 0.0805
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0053 0.0238 0.0805
Loa Loa (eye worm) ACC-1 protein 0.0053 0.0238 0.0663
Echinococcus multilocularis NAD(P) binding domain 0.032 0.2959 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0053 0.0238 0.0805
Loa Loa (eye worm) ACC-1 protein 0.0053 0.0238 0.0663
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0053 0.0238 0.0805
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0053 0.0238 0.0805
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0053 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) LGC-31 protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0663
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.1784 0.4964
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0053 0.0238 0.0805
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0053 0.0238 0.0238
Toxoplasma gondii 6,7-dihydropteridine reductase 0.032 0.2959 1
Schistosoma mansoni nAChR subunit 0.0053 0.0238 0.0805
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0053 0.0238 0.0805
Onchocerca volvulus 0.0053 0.0238 0.1149
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0382 0.3594 1
Echinococcus granulosus glycine receptor subunit beta 0.0053 0.0238 0.0805
Loa Loa (eye worm) hypothetical protein 0.0127 0.1 0.2783
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0053 0.0238 0.0805

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 99 uM Inhibitory concentration of compound on nitric oxide (NO) production in lipopolysaccharide activated mouse peritoneal macrophages ChEMBL. 15780639
IC50 (functional) = 99 uM Inhibitory concentration of compound on nitric oxide (NO) production in lipopolysaccharide activated mouse peritoneal macrophages ChEMBL. 15780639

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

1 literature reference was collected for this gene.

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