Detailed information for compound 189179

Basic information

Technical information
  • TDR Targets ID: 189179
  • Name: 3-hydroxy-2-methyl-1-phenylpyridin-4-one
  • MW: 201.221 | Formula: C12H11NO2
  • H donors: 1 H acceptors: 2 LogP: 2.06 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccn(c(c1O)C)c1ccccc1
  • InChi: 1S/C12H11NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h2-8,15H,1H3
  • InChiKey: BNXSABDYGOUQQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-hydroxy-2-methyl-1-phenyl-pyridin-4-one
  • 3-hydroxy-2-methyl-1-phenyl-4-pyridinone
  • 3-hydroxy-2-methyl-1-phenyl-4-pyridone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens catechol-O-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable catechol-O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164
Candida albicans potential catechol-O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164
Candida albicans hypothetical protein Get druggable targets OG5_131164 All targets in OG5_131164
Mycobacterium ulcerans O-methyltransferase Get druggable targets OG5_131164 All targets in OG5_131164
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia Hypothetical protein catechol-O-methyltransferase 271 aa 220 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein kinase shaggy 0.0581 0 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0581 0 0.5
Giardia lamblia Kinase, CMGC GSK 0.0581 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0581 0 0.5
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0625 0.3762 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0581 0 0.5
Trypanosoma brucei protein kinase, putative 0.0581 0 0.5
Entamoeba histolytica protein kinase, putative 0.0581 0 0.5
Onchocerca volvulus 0.0581 0 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0581 0 0.5
Brugia malayi intracellular kinase 0.0581 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0581 0 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0581 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0581 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0581 0 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0581 0 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0581 0 0.5
Echinococcus multilocularis protein kinase shaggy 0.0581 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0581 0 0.5
Giardia lamblia Kinase, CMGC GSK 0.0581 0 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0581 0 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0581 0 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0581 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18000 nM Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay ChEMBL. 25815153
IC50 (binding) = 219.9 uM Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method ChEMBL. 26869193
logD (ADMET) = 1.01 Partition coefficient (logD7.4) ChEMBL. 9719587
logD (ADMET) = 2.16 Partition coefficient (logD7.4) for iron(III) complexes ChEMBL. 9719587
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli PTCC 1338 after 24 hrs by microplate alamar blue assay ChEMBL. 19056147
MIC (functional) > 512 ug ml-1 Antifungal activity against Candida albicans PTCC 5027 after 48 hrs by microplate alamar blue assay ChEMBL. 19056147

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

2 literature references were collected for this gene.

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