Detailed information for compound 287033

Basic information

Technical information
  • TDR Targets ID: 287033
  • Name: 2-benzoylcyclohexane-1,3-dione
  • MW: 216.233 | Formula: C13H12O3
  • H donors: 0 H acceptors: 3 LogP: 1.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1C(=O)CCCC1=O)c1ccccc1
  • InChi: 1S/C13H12O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h1-3,5-6,12H,4,7-8H2
  • InChiKey: QMNFICMPAXFAPC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(phenylcarbonyl)cyclohexane-1,3-dione
  • 2-benzoylcyclohexane-1,3-quinone
  • 2-(benzoyl)cyclohexane-1,3-dione
  • 2-(oxo-phenylmethyl)cyclohexane-1,3-dione
  • 2-(benzoyl)cyclohexane-1,3-quinone
  • 2-phenylcarbonylcyclohexane-1,3-dione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa 4-hydroxyphenylpyruvate dioxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to HPPD a 4-hydroxyphenylpyruvate dioxygenase Get druggable targets OG5_129448 All targets in OG5_129448
Brugia malayi 4-hydroxyphenylpyruvate dioxygenase family protein Get druggable targets OG5_129448 All targets in OG5_129448
Candida albicans similar to HPPD a 4-hydroxyphenylpyruvate dioxygenase Get druggable targets OG5_129448 All targets in OG5_129448
Onchocerca volvulus Putative protein Get druggable targets OG5_129448 All targets in OG5_129448
Loa Loa (eye worm) 4-hydroxyphenylpyruvate dioxygenase Get druggable targets OG5_129448 All targets in OG5_129448

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
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0061 0.1029 0.1807
Loa Loa (eye worm) bromodomain containing protein 0.0061 0.1019 0.1019
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0054 0.0811 1
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0295 0.0295
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Mycobacterium tuberculosis Cadmium inducible protein CadI 0.0054 0.0811 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.2596 0.2596
Schistosoma mansoni jumonji/arid domain-containing protein 0.0049 0.067 0.1177
Loa Loa (eye worm) hypothetical protein 0.0149 0.3604 0.3604
Toxoplasma gondii histone lysine methyltransferase SET1 0.0072 0.1344 1
Onchocerca volvulus Putative protein 0.0366 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.6392 0.6392
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.2453 0.2634
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0035 0.0249 0.0437
Schistosoma mansoni hypothetical protein 0.0036 0.0295 0.0518
Schistosoma mansoni gynecophoral canal protein 0.0054 0.0811 0.1424
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0811 0.1119
Schistosoma mansoni hypothetical protein 0.0053 0.0779 0.1369
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.1986 0.3488
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0214 0.2642
Onchocerca volvulus 0.007 0.1297 0.1297
Echinococcus granulosus peregrin 0.0042 0.0454 0.0487
Brugia malayi Bromodomain containing protein 0.0132 0.3109 0.3109
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1097 0.1514
Onchocerca volvulus Lactoylglutathione lyase homolog 0.0054 0.0811 0.0811
Schistosoma mansoni cpg binding protein 0.0041 0.0448 0.0787
Brugia malayi CXXC zinc finger family protein 0.0033 0.02 0.02
Onchocerca volvulus Alhambra homolog 0.0033 0.0214 0.0214
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0034 0.022 0.0303
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0295 0.0317
Schistosoma mansoni hypothetical protein 0.0033 0.0214 0.0376
Brugia malayi F/Y-rich N-terminus family protein 0.0029 0.0078 0.0078
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0214 0.0376
Schistosoma mansoni hypothetical protein 0.0071 0.132 0.2318
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0214 0.1595
Schistosoma mansoni methyl-cpg binding protein mbd 0.0059 0.0957 0.1681
Schistosoma mansoni chromobox protein 0.016 0.3934 0.6909
Loa Loa (eye worm) hypothetical protein 0.0343 0.9315 0.9315
Onchocerca volvulus 0.0273 0.7247 0.7247
Echinococcus multilocularis GPCR, family 2 0.0036 0.0295 0.0317
Onchocerca volvulus 0.0033 0.02 0.02
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0295 0.0317
Loa Loa (eye worm) hypothetical protein 0.0094 0.1986 0.1986
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1479 0.1479
Brugia malayi PHD-finger family protein 0.0033 0.0214 0.0214
Leishmania major hypothetical protein, conserved 0.0053 0.0779 0.9539
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0295 0.0295
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.2453 0.2634
Echinococcus multilocularis Chromobox protein 3 0.0026 0.000000042209 0.000000045311
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0059 0.0957 0.1027
Loa Loa (eye worm) hypothetical protein 0.0057 0.0917 0.0917
Echinococcus multilocularis fetal alzheimer antigen, falz 0.008 0.1568 0.1684
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0026 0 0.5
Toxoplasma gondii glyoxalase I, putative 0.0054 0.0811 0.6036
Schistosoma mansoni hypothetical protein 0.0078 0.1531 0.2689
Schistosoma mansoni cpg binding protein 0.0041 0.0448 0.0787
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0125 0.1544
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Echinococcus granulosus chromobox protein 1 0.016 0.3934 0.4223
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Echinococcus granulosus jumonji domain containing protein 0.0047 0.06 0.0644
Mycobacterium tuberculosis Conserved protein TB27.3 0.0054 0.0811 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0421 0.0452
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0124 0.2869 0.308
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0118 0.0163
Brugia malayi hypothetical protein 0.003 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.007 0.1297 0.1297
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.024 0.6277 0.6277
Loa Loa (eye worm) RNA binding protein 0.0076 0.1479 0.1479
Loa Loa (eye worm) PHD-finger family protein 0.0071 0.132 0.132
Toxoplasma gondii glyoxalase family protein 0.0054 0.0811 0.6036
Echinococcus granulosus fetal alzheimer antigen falz 0.008 0.1568 0.1684
Plasmodium vivax glyoxalase I, putative 0.0054 0.0811 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1479 0.2598
Trypanosoma brucei ISWI complex protein 0.0053 0.0779 1
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0054 0.0811 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1324 0.2325
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.1262 0.1262
Mycobacterium tuberculosis Conserved protein 0.0054 0.0811 0.5
Schistosoma mansoni jumonji domain containing protein 0.0087 0.1791 0.3145
Trypanosoma cruzi ISWI complex protein 0.0053 0.0779 0.9539
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0295 0.0317
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0214 0.0214
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.2596 0.2596
Mycobacterium ulcerans biphenyl-2,3-diol 1,2-dioxygenase 0.0054 0.0811 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0034 0.022 0.0303
Loa Loa (eye worm) hypothetical protein 0.014 0.3356 0.3356
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1479 0.1479
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0096 0.2067 0.2067
Brugia malayi jmjC domain containing protein 0.0049 0.067 0.067
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0259 0.1928
Onchocerca volvulus 0.0061 0.1029 0.1029
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0125 0.0932
Brugia malayi lactoylglutathione lyase 0.0054 0.0811 0.0811
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0035 0.0249 0.0267
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0026 0 0.5
Schistosoma mansoni zinc finger protein 0.0053 0.0779 0.1369
Echinococcus granulosus histone lysine methyltransferase setb 0.0094 0.1986 0.2132
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0295 0.0317
Onchocerca volvulus 0.0026 0.000000042209 0.000000042209
Echinococcus granulosus GPCR family 2 0.0036 0.0295 0.0317
Loa Loa (eye worm) hypothetical protein 0.0078 0.1531 0.1531
Loa Loa (eye worm) hypothetical protein 0.0343 0.9315 0.9315
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0124 0.2869 0.308
Brugia malayi Heterochromatin protein 1 0.016 0.3934 0.3934
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1479 0.2598
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Echinococcus multilocularis muscleblind protein 1 0.0343 0.9315 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2596 0.2596
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0207 0.5331 0.5723
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0094 0.1986 0.2132
Trichomonas vaginalis conserved hypothetical protein 0.009 0.1867 0.2576
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0259 0.0455
Loa Loa (eye worm) hypothetical protein 0.0054 0.0811 0.0811
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0214 0.023
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Schistosoma mansoni chromobox protein 0.016 0.3934 0.6909
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0201 0.0216
Plasmodium falciparum phd finger protein, putative 0.0033 0.0214 0.2642
Plasmodium falciparum glyoxalase I 0.0054 0.0811 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.008 0.1568 0.2755
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0035 0.0249 0.0267
Trichomonas vaginalis set domain proteins, putative 0.0273 0.7247 1
Echinococcus multilocularis zinc finger protein 0.0069 0.1268 0.1361
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0811 0.1119
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0295 0.0518
Loa Loa (eye worm) hypothetical protein 0.0132 0.3116 0.3116
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Brugia malayi SET domain containing protein 0.0028 0.0058 0.0058
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.06 0.0644
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0295 0.0295
Mycobacterium tuberculosis Conserved protein 0.0054 0.0811 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1479 0.1479
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0125 0.1544
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1479 0.2598
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.003 0.0102 0.014
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.1531 0.1531
Trichomonas vaginalis chromobox protein, putative 0.0096 0.2067 0.2852
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0214 0.023
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0207 0.5331 0.5723
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0094 0.1986 0.3488
Trichomonas vaginalis chromobox protein, putative 0.0096 0.2067 0.2852
Echinococcus granulosus methyl CpG binding domain protein 2 0.0059 0.0957 0.1027
Trichomonas vaginalis conserved hypothetical protein 0.009 0.1867 0.2576
Mycobacterium tuberculosis Conserved hypothetical protein 0.0054 0.0811 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0259 0.3194
Plasmodium falciparum glyoxalase I 0.0054 0.0811 1
Schistosoma mansoni 4-hydroxyphenylpyruvate dioxygenase 0.0054 0.0811 0.1424
Echinococcus granulosus chromobox protein 1 0.016 0.3934 0.4223
Brugia malayi CHD4 protein 0.0035 0.0249 0.0249
Echinococcus granulosus muscleblind protein 0.0343 0.9315 1
Echinococcus multilocularis chromobox protein 1 0.016 0.3934 0.4223
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.003 0.0118 0.0163
Mycobacterium leprae conserved hypothetical protein 0.0054 0.0811 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.016 0.3934 0.3934
Brugia malayi Bromodomain containing protein 0.026 0.6881 0.6881
Brugia malayi TAR-binding protein 0.0076 0.1479 0.1479
Trypanosoma cruzi ISWI complex protein 0.0053 0.0779 0.9539
Onchocerca volvulus Heterochromatin protein 1 homolog 0.009 0.1867 0.1867
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1479 0.2598
Echinococcus multilocularis muscleblind protein 0.0343 0.9315 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0295 0.0295
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1479 0.1588
Loa Loa (eye worm) hypothetical protein 0.003 0.0125 0.0125
Schistosoma mansoni bromodomain containing protein 0.022 0.5694 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0125 0.1544
Brugia malayi Pre-SET motif family protein 0.0035 0.0259 0.0259
Schistosoma mansoni hypothetical protein 0.0036 0.0295 0.0518
Brugia malayi Bromodomain containing protein 0.0042 0.0454 0.0454
Schistosoma mansoni methyl-cpg binding protein mbd 0.0059 0.0957 0.1681
Trichomonas vaginalis chromobox protein, putative 0.016 0.3934 0.5428
Trichomonas vaginalis chromobox protein, putative 0.016 0.3934 0.5428
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.1097 0.1514
Echinococcus granulosus lysine specific demethylase 5A 0.0049 0.067 0.0719
Brugia malayi RNA binding protein 0.0076 0.1479 0.1479
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I 0.0054 0.0811 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.02 0.02
Schistosoma mansoni zinc finger protein 0.0069 0.1268 0.2227
Giardia lamblia PHD finger protein 15 0.0033 0.0214 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0049 0.067 0.067
Brugia malayi chromobox protein homolog 3 0.009 0.1867 0.1867
Echinococcus multilocularis cpg binding protein 0.0041 0.0448 0.0481
Echinococcus granulosus zinc finger protein 0.0069 0.1268 0.1361
Echinococcus granulosus tar DNA binding protein 0.0076 0.1479 0.1588
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0259 0.0278
Loa Loa (eye worm) 4-hydroxyphenylpyruvate dioxygenase 0.0366 1 1
Echinococcus granulosus Chromobox protein 3 0.0026 0.000000042209 0.000000045311
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Schistosoma mansoni cpg binding protein 0.0033 0.02 0.0351
Echinococcus granulosus cpg binding protein 0.0041 0.0448 0.0481
Mycobacterium ulcerans glyoxalase GloA 0.0054 0.0811 0.5
Brugia malayi Muscleblind-like protein 0.0343 0.9315 0.9315
Brugia malayi PHD-finger family protein 0.0088 0.1808 0.1808
Mycobacterium ulcerans hypothetical protein 0.0054 0.0811 0.5
Brugia malayi jmjC domain containing protein 0.011 0.2453 0.2453
Schistosoma mansoni hypothetical protein 0.0036 0.0295 0.0518
Echinococcus multilocularis peregrin 0.0042 0.0454 0.0487
Echinococcus multilocularis chromobox protein 1 0.016 0.3934 0.4223
Plasmodium vivax glyoxalase I, putative 0.0054 0.0811 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1479 0.2598
Schistosoma mansoni jumonji/arid domain-containing protein 0.0049 0.067 0.1177
Loa Loa (eye worm) hypothetical protein 0.009 0.1867 0.1867
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0026 0 0.5
Loa Loa (eye worm) CHromoDomain protein family member 0.0035 0.0249 0.0249
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.2596 0.2596
Brugia malayi Pre-SET motif family protein 0.024 0.6277 0.6277
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0034 0.022 0.0303
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0214 0.1595
Mycobacterium ulcerans glyoxalase GloA 0.0054 0.0811 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0214 0.0214

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.2 uM Compound was evaluated in vitro for the inhibition of 4-hydroxyphenylpyruvate dioxygenase obtained from purified pig liver by enol-borate method ChEMBL. 10853644
IC50 (binding) = 11.2 uM Compound was evaluated in vitro for the inhibition of 4-hydroxyphenylpyruvate dioxygenase obtained from purified pig liver by enol-borate method ChEMBL. 10853644

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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