Detailed information for compound 508046

Basic information

Technical information
  • TDR Targets ID: 508046
  • Name: 5,8-dihydroxy-1,4a-dimethyl-4,10-dihydro-3H-a nthracene-2,9-dione
  • MW: 272.296 | Formula: C16H16O4
  • H donors: 2 H acceptors: 4 LogP: 2.63 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC2(C(=C1C)C(=O)c1c(C2)c(O)ccc1O)C
  • InChi: 1S/C16H16O4/c1-8-10(17)5-6-16(2)7-9-11(18)3-4-12(19)13(9)15(20)14(8)16/h3-4,18-19H,5-7H2,1-2H3
  • InChiKey: KPLPHSYSTFAUQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,8-dihydroxy-1,4a-dimethyl-4,10-dihydro-3H-anthracene-2,9-quinone

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
Plasmodium falciparum topoisomerase I 0.0191 0.6083 0.5
Echinococcus multilocularis DNA topoisomerase 1 0.0191 0.6083 1
Plasmodium vivax topoisomerase I, putative 0.0191 0.6083 0.5
Brugia malayi DNA topoisomerase I 0.0191 0.6083 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0033 0 0.5
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0143 0.4231 1
Echinococcus granulosus DNA topoisomerase 1 0.0191 0.6083 1
Leishmania major DNA topoisomerase IB, large subunit 0.0143 0.4231 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.5049 0.83
Schistosoma mansoni DNA topoisomerase type I 0.0143 0.4231 0.6956
Onchocerca volvulus Bile acid receptor homolog 0.0164 0.5049 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0143 0.4231 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0033 0 0.5
Toxoplasma gondii DNA topoisomerase I, putative 0.0191 0.6083 0.5
Schistosoma mansoni DNA topoisomerase type I 0.0143 0.4231 0.6956
Loa Loa (eye worm) DNA topoisomerase I 0.0191 0.6083 1
Schistosoma mansoni DNA topoisomerase type I 0.0191 0.6083 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0293 1 0.5
Brugia malayi ecdysteroid receptor 0.0164 0.5049 0.83

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 ug ml-1 Antileishmanial activity against Leishmania guyanensis proamastigotes after 48 hrs by MTT method ChEMBL. 18088097
IC50 (functional) = 13 ug ml-1 Antileishmanial activity against Leishmania panamensis proamastigotes after 48 hrs by MTT method ChEMBL. 18088097
IC50 (ADMET) = 51.7 ug ml-1 Cytotoxicity against african green monkey COS7 cells by XTT method ChEMBL. 18088097
IC50 (functional) = 71.8 ug ml-1 Cytotoxicity against human HuH7 cells by XTT method ChEMBL. 18088097
IC50 (functional) = 71.8 ug ml-1 Cytotoxicity against human HuH7 cells by XTT method ChEMBL. 18088097
IC50 (functional) = 81.4 ug ml-1 Antileishmanial activity against Leishmania major proamastigotes after 48 hrs by MTT method ChEMBL. 18088097
IC50 (functional) = 81.4 ug ml-1 Antileishmanial activity against Leishmania major proamastigotes after 48 hrs by MTT method ChEMBL. 18088097

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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