Detailed information for compound 452177

Basic information

Technical information
  • TDR Targets ID: 452177
  • Name: 2-tert-butyl-7-hydroxychromen-4-one
  • MW: 218.248 | Formula: C13H14O3
  • H donors: 1 H acceptors: 2 LogP: 2.87 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)oc(cc2=O)C(C)(C)C
  • InChi: 1S/C13H14O3/c1-13(2,3)12-7-10(15)9-5-4-8(14)6-11(9)16-12/h4-7,14H,1-3H3
  • InChiKey: OSSKUNVMYAVZDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-tert-butyl-7-hydroxy-chromen-4-one
  • 2-tert-butyl-7-hydroxy-1-benzopyran-4-one
  • 2-tert-butyl-7-hydroxy-chromone
  • 2-tert-butyl-7-hydroxy-4-chromenone

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
Echinococcus multilocularis thymidine phosphorylase 0.2918 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0824 0.2722 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0097 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.014 0.0347 0.0347
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0097 0.0097
Echinococcus granulosus endonuclease exonuclease phosphatase 0.014 0.0347 0.0347
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0003 0.005
Echinococcus multilocularis muscleblind protein 0.0112 0.0247 0.0247
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0003 0.005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0111 0.0247 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0097 0.0097
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0003 0.005
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0003 0.005
Loa Loa (eye worm) hypothetical protein 0.0112 0.0247 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0247 1
Mycobacterium ulcerans thymidine phosphorylase 0.2918 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0097 0.0049
Echinococcus multilocularis muscleblind protein 1 0.0112 0.0247 0.0247
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Echinococcus granulosus muscleblind protein 0.0112 0.0247 0.0247
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0097 0.0049
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0097 0.1589
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0824 0.2722 0.2686
Brugia malayi Muscleblind-like protein 0.0112 0.0247 1
Schistosoma mansoni tar DNA-binding protein 0.0041 0.0003 0.005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0097 0.0049
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0824 0.2722 0.2686
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0097 0.1589
Echinococcus granulosus tar DNA binding protein 0.0041 0.0003 0.0003
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0097 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0041 0.0003 0.0124
Schistosoma mansoni hypothetical protein 0.0216 0.0611 1
Echinococcus multilocularis tar DNA binding protein 0.0041 0.0003 0.0003
Brugia malayi TAR-binding protein 0.0041 0.0003 0.0124
Loa Loa (eye worm) TAR-binding protein 0.0041 0.0003 0.0124
Loa Loa (eye worm) RNA binding protein 0.0041 0.0003 0.0124
Treponema pallidum fructose-bisphosphate aldolase 0.0111 0.0247 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0097 0.0049
Brugia malayi RNA binding protein 0.0041 0.0003 0.0124
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2918 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0111 0.0247 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0041 0.0003 0.0124

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of 12-hLO ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO1 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO2 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 12-hLO ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO1 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO2 ChEMBL. 17869117

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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