Detailed information for compound 1080091

Basic information

Technical information
  • TDR Targets ID: 1080091
  • Name: methyl 4-(3-oxo-3-phenylpropanoyl)benzoate
  • MW: 282.291 | Formula: C17H14O4
  • H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)C(=O)CC(=O)c1ccccc1
  • InChi: 1S/C17H14O4/c1-21-17(20)14-9-7-13(8-10-14)16(19)11-15(18)12-5-3-2-4-6-12/h2-10H,11H2,1H3
  • InChiKey: LRMYWDOAJZQFJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-(3-oxo-3-phenyl-propanoyl)benzoate
  • 4-(1,3-dioxo-3-phenylpropyl)benzoic acid methyl ester
  • 4-(3-keto-3-phenyl-propanoyl)benzoic acid methyl ester
  • 86235-82-7
  • NSC174281

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
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.6807 0.7006
Onchocerca volvulus 0.0249 0.7898 1
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.006 0.109 0.1109
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0015 0.006
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Brugia malayi GNS1/SUR4 family protein 0.006 0.109 0.1109
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0042 0.0027
Trypanosoma cruzi fatty acid elongase, putative 0.03 0.9708 1
Onchocerca volvulus 0.006 0.109 0.1364
Loa Loa (eye worm) fatty acid elongation protein 3 0.006 0.109 0.1109
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.006 0.109 0.1364
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.006 0.109 0.1109
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 0.2532 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.006 0.109 0.1364
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0248 0.1313
Echinococcus multilocularis elongation of very long chain fatty acids 0.006 0.109 0.427
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0248 0.0979
Loa Loa (eye worm) ELO-9 protein 0.006 0.109 0.1109
Echinococcus granulosus transcription factor Dp 1 0.004 0.0359 0.1417
Toxoplasma gondii fatty acid elongase 0.006 0.109 0.1109
Loa Loa (eye worm) hypothetical protein 0.006 0.109 0.1109
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0042 0.0149
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0042 0.0149
Brugia malayi jmjC domain containing protein 0.01 0.2532 0.2597
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.1414 0.5583
Loa Loa (eye worm) fatty acid elongation protein 3 0.006 0.109 0.1109
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0042 0.0149
Schistosoma mansoni jumonji domain containing protein 0.008 0.1788 1
Trypanosoma cruzi fatty acid elongase, putative 0.03 0.9708 1
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.03 0.9708 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1414 0.0376
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0042 0.0105
Echinococcus multilocularis elongation of very long chain fatty acids 0.006 0.109 0.427
Brugia malayi fatty acid elongation protein 3 0.006 0.109 0.1109
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.1414 0.5557
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.1414 0.7891
Brugia malayi fatty acid elongation protein 3 0.006 0.109 0.1109
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0042 0.0027
Schistosoma mansoni fatty acid acyl transferase-related 0.006 0.109 0.6064
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Brugia malayi Fatty acid elongation protein 3 0.03 0.9708 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.03 0.9708 1
Trypanosoma brucei Fatty acid elongase 0.03 0.9708 1
Schistosoma mansoni elongation of fatty acids protein 1 0.006 0.109 0.6064
Onchocerca volvulus 0.0031 0.0042 0.0034
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0042 0.0149
Schistosoma mansoni elongation of fatty acids protein 1 0.006 0.109 0.6064
Trypanosoma cruzi fatty acid elongase, putative 0.03 0.9708 1
Echinococcus granulosus peregrin 0.0031 0.0015 0.006
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.006 0.109 0.1364
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.4327 0.5
Onchocerca volvulus 0.006 0.109 0.1364
Brugia malayi GNS1/SUR4 family protein 0.03 0.9708 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1414 0.0376
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.1414 0.0376
Plasmodium vivax GNS1/SUR4 domain containing protein 0.03 0.9708 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0248 0.024
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.006 0.109 0.1109
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0308 1 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.006 0.109 0.1109
Leishmania major fatty acid elongase, putative 0.03 0.9708 1
Schistosoma mansoni elongation of fatty acids protein 1 0.006 0.109 0.6064
Loa Loa (eye worm) hypothetical protein 0.0053 0.0806 0.0815
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0248 0.0925
Echinococcus granulosus elongation of very long chain fatty acids 0.006 0.109 0.4304
Leishmania major fatty acid elongase, putative 0.03 0.9708 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.006 0.109 0.1109
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.1414 0.1443
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.4327 0.5
Leishmania major fatty acid elongase, putative 0.03 0.9708 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.1414 0.0376
Toxoplasma gondii GNS1/SUR4 family protein 0.03 0.9708 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.1414 0.1443
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0042 0.0105
Loa Loa (eye worm) GNS1/SUR4 family protein 0.03 0.9708 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0042 0.0027
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.03 0.9708 1
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0448 0.1721
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.03 0.9708 1
Brugia malayi jmjC domain containing protein 0.0037 0.0248 0.024
Treponema pallidum fructose-bisphosphate aldolase 0.0308 1 0.5
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0448 0.1771
Echinococcus granulosus elongation of very long chain fatty acids 0.006 0.109 0.4304
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0042 0.0165
Brugia malayi fatty acid elongation protein 3 0.006 0.109 0.1109
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.4327 0.5
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0359 0.1365
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.03 0.9708 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.1193 0.1215
Brugia malayi Pre-SET motif family protein 0.0219 0.6807 0.7006
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0248 0.1313
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Schistosoma mansoni elongation of fatty acids protein 1 0.006 0.109 0.6064
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 0.2532 1
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.006 0.109 0.1109
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 1 1
Brugia malayi Pre-SET motif family protein 0.0031 0.0042 0.0027
Brugia malayi fatty acid elongation protein 3 0.006 0.109 0.1109

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 30 % Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate at 10 uM after 20 mins ChEMBL. 21788139

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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