Detailed information for compound 1502026

Basic information

Technical information
  • TDR Targets ID: 1502026
  • Name: 4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahyd ro-3H-naphtho[7,8-d]furan-2,8-dione
  • MW: 262.301 | Formula: C15H18O4
  • H donors: 1 H acceptors: 3 LogP: 1.14 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC2(C)C=CC(=O)C(=C2C2C1C(C)C(=O)O2)C
  • InChi: 1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3
  • InChiKey: LUHMMHZLDLBAKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione
  • 4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-quinone
  • Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-4-hydroxy-3,5a,9-trimethyl-, [3S-(3.alpha.,3a.alpha.,4.alpha.,5a.beta.,9b.beta.)]-

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
Giardia lamblia NADH oxidase lateral transfer candidate 0.0088 0.1424 0.5
Trypanosoma brucei trypanothione reductase 0.0254 0.9588 1
Plasmodium vivax thioredoxin reductase, putative 0.0254 0.9588 1
Schistosoma mansoni ATP synthase F0 subunit 6 0.0262 1 1
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0262 1 1
Treponema pallidum NADH oxidase 0.0088 0.1424 0.5
Plasmodium falciparum thioredoxin reductase 0.0254 0.9588 1
Trypanosoma cruzi trypanothione reductase, putative 0.0254 0.9588 1
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0262 1 1
Plasmodium vivax glutathione reductase, putative 0.0254 0.9588 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0088 0.1424 0.5
Toxoplasma gondii thioredoxin reductase 0.0254 0.9588 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0254 0.9588 0.952
Loa Loa (eye worm) glutathione reductase 0.0254 0.9588 1
Loa Loa (eye worm) thioredoxin reductase 0.0254 0.9588 1
Trichomonas vaginalis glutathione reductase, putative 0.0088 0.1424 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0254 0.9588 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0254 0.9588 1
Trichomonas vaginalis mercuric reductase, putative 0.0088 0.1424 0.5
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0262 1 1
Brugia malayi glutathione reductase 0.0254 0.9588 1
Plasmodium falciparum glutathione reductase 0.0254 0.9588 1
Leishmania major trypanothione reductase 0.0254 0.9588 1
Brugia malayi Thioredoxin reductase 0.0254 0.9588 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0088 0.1424 0.1234

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.96 Inhibition of human ERG ChEMBL. 21185626

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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