Detailed information for compound 1043110

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.374 | Formula: C19H22O6
  • H donors: 2 H acceptors: 4 LogP: 3.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCO[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
  • InChi: 1S/C19H22O6/c1-11(2)4-7-16(25-9-8-24-3)12-10-15(22)17-13(20)5-6-14(21)18(17)19(12)23/h4-6,10,16,20-21H,7-9H2,1-3H3/t16-/m1/s1
  • InChiKey: VJVOVAXOYSHLKQ-MRXNPFEDSA-N  

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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.645 0.5
Schistosoma mansoni nardilysin (M16 family) 0.0023 1 1
Toxoplasma gondii toxolysin TLN4 0.001 0.0812 0.0812
Toxoplasma gondii peptidase M16 inactive domain-containing protein 0.0014 0.3475 0.3475
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.645 0.5
Trypanosoma cruzi peptidase, putative 0.0023 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.645 0.5
Schistosoma mansoni insulysin (M16 family) 0.0013 0.2662 0.2662
Echinococcus granulosus 3'partial|nardilysin 0.0023 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.645 0.5
Echinococcus multilocularis insulin degrading enzyme 0.0023 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.645 0.5
Toxoplasma gondii insulysin, putative 0.0022 0.9188 0.9188
Echinococcus granulosus insulin degrading enzyme 0.0023 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.645 0.456
Echinococcus multilocularis nardilysin 0.0023 1 1
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 0.0023 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.645 0.5
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 0.0023 1 1
Toxoplasma gondii sporozoite developmental protein 0.0023 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.645 0.5
Schistosoma mansoni nardilysin (M16 family) 0.0023 1 1
Echinococcus granulosus nardilysin 0.0023 1 1
Chlamydia trachomatis insulinase family protease III 0.0023 1 0.5
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0023 1 1
Schistosoma mansoni ap endonuclease 0.0018 0.645 0.645
Echinococcus multilocularis nardilysin 0.0023 1 1
Trypanosoma brucei peptidase, putative 0.0023 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.645 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.645 0.5
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0023 1 1
Loa Loa (eye worm) insulin-degrading enzyme 0.0023 1 1
Toxoplasma gondii exonuclease III APE 0.0018 0.645 0.645
Trypanosoma cruzi peptidase, putative 0.0023 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.645 0.6137
Schistosoma mansoni ap endonuclease 0.0018 0.645 0.645
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.645 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 43.2 uM Cytotoxicity against human DU145 cells by MTT assay ChEMBL. 21689869
IC50 (functional) = 62.4 uM Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 21689869

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

No literature references available for this target.

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