Detailed information for compound 1107815

Basic information

Technical information
  • TDR Targets ID: 1107815
  • Name: (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)chroman -4-one
  • MW: 272.253 | Formula: C15H12O5
  • H donors: 3 H acceptors: 4 LogP: 2.39 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O
  • InChi: 1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1
  • InChiKey: LSLXUDALHVEMQB-ZDUSSCGKSA-N  

Network

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Synonyms

  • (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-4-chromanone

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 aldehyde dehydrogenase, mitochondrial 0.0063 0.9243 0.5489
Onchocerca volvulus 0.0065 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0064 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.0065 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.9243 0.9243
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0039 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0065 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.9243 0.5489
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.9243 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0064 0.9706 0.9706
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.9243 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0065 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.9243 1
Giardia lamblia Hypothetical protein 0.0039 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0065 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0065 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0064 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0039 0.2852 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.8321 0.8321
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0064 0.9706 0.9706
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.9243 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.9243 0.5489
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.9706 0.9604
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.9243 0.5489
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.8321 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.8321 0.8558
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.726 0.6319
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0065 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.9243 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.8321 0.8558

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 110.3 uM Cytotoxicity against human U937 cells ChEMBL. 20035557
Inhibition (binding) Inhibition of Mycobacterium tuberculosis mycothiol disulfide reductase assessed as NADPH oxidation at 800 uM by Ellmans reagent method ChEMBL. 20035557
Inhibition (functional) = 99.5 % Antitubercular activity against Mycobacterium tuberculosis H37Rv infected in human U937 cells at MBC by radiometric method ChEMBL. 20035557
MBC (functional) = 735.1 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv infected in human U937 cells by radiometric method ChEMBL. 20035557
MIC (functional) = 367.6 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv by radiometric method ChEMBL. 20035557
MIC (functional) = 367.6 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv infected in human U937 cells by radiometric method ChEMBL. 20035557

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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