Detailed information for compound 946998

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.291 | Formula: C17H14O4
  • H donors: 0 H acceptors: 1 LogP: 3.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)cccc2
  • InChi: 1S/C17H14O4/c1-19-14-9-5-6-11(17(14)20-2)10-15-16(18)12-7-3-4-8-13(12)21-15/h3-10H,1-2H3/b15-10-
  • InChiKey: YPCAFRBKJPAXEZ-GDNBJRDFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0047 0.1694 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni kinesin eg-5 0.0025 0.0406 0.0474
Brugia malayi hypothetical protein 0.0034 0.0937 0.5531
Brugia malayi Kinesin motor domain containing protein 0.0025 0.0406 0.2399
Echinococcus multilocularis kinesin family 1 0.0191 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Giardia lamblia Kinesin-5 0.0025 0.0406 1
Entamoeba histolytica kinesin, putative 0.0025 0.0406 0.4338
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Plasmodium vivax kinesin-5 0.0025 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1694 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0047 0.1694 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.1694 1
Schistosoma mansoni hypothetical protein 0.0166 0.8568 1
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0937 0.1093
Schistosoma mansoni hypothetical protein 0.0034 0.0937 0.1093
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0937 0.0937
Entamoeba histolytica hypothetical protein 0.0034 0.0937 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0833 0.0972
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0937 0.0937
Plasmodium falciparum kinesin-5 0.0025 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0833 0.4919
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0025 0.0406 1
Entamoeba histolytica hypothetical protein 0.0034 0.0937 1
Entamoeba histolytica hypothetical protein 0.0034 0.0937 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0025 0.0406 0.2399
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Entamoeba histolytica hypothetical protein 0.0034 0.0937 1
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0833 0.4919

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 94 % Cytotoxicity against human MCF7 cells assessed as cell viability at 15 uM after 72 hrs by Celltitre-glo assay ChEMBL. 25455492
Inhibition (binding) Modulation of sirtuin 2 (unknown origin) by thermal shift assay ChEMBL. 25455492
Inhibition (binding) Inhibition of RAR-beta (unknown origin) assessed as change in DNA methylation ChEMBL. 25455492
Inhibition (binding) = 12 % Inhibition of HDAC in human HeLa cell extract at 100 uM after 15 mins by fluorescence assay ChEMBL. 25455492

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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