Detailed information for compound 516563

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.353 | Formula: C17H22O6
  • H donors: 1 H acceptors: 1 LogP: 1.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)/C=C/c1ccc(c(c1)OC)O
  • InChi: 1S/C17H22O6/c1-17(2)22-14-12(21-16(20-4)15(14)23-17)8-6-10-5-7-11(18)13(9-10)19-3/h5-9,12,14-16,18H,1-4H3/b8-6+/t12-,14-,15-,16?/m1/s1
  • InChiKey: DBEVYAHHUXBPPJ-SSFAWSJJSA-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
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0 0.5
Trypanosoma cruzi phospholipase A1, putative 0.0327 0.2271 1
Onchocerca volvulus 0.0327 0.2271 0.4303
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0521 0.3722 0.3722
Trypanosoma brucei phospholipase A1, putative 0.0327 0.2271 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.1105 0.8106 1
Leishmania major phospholipase A1, putative 0.0327 0.2271 1
Loa Loa (eye worm) hypothetical protein 0.0252 0.1711 0.1711
Loa Loa (eye worm) latrophilin receptor protein 2 0.0117 0.0694 0.0694
Loa Loa (eye worm) hypothetical protein 0.0117 0.0694 0.0694
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.1105 0.8106 1
Trypanosoma cruzi phospholipase A2-like protein, putative 0.015 0.0943 0.415
Onchocerca volvulus 0.0327 0.2271 0.4303
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.5694 0.6746
Brugia malayi Latrophilin receptor protein 2 0.0117 0.0694 0.0694
Brugia malayi Calcitonin receptor-like protein seb-1 0.0369 0.2588 0.2588
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0 0.5
Brugia malayi Phospholipase A2 family protein 0.0181 0.1176 0.1176
Brugia malayi latrophilin 2 splice variant baaae 0.0252 0.1711 0.1711
Trypanosoma cruzi phospholipase A2-like protein, putative 0.015 0.0943 0.415
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0327 0.2271 0.2271
Trypanosoma cruzi phospholipase A1, putative 0.0327 0.2271 1
Brugia malayi MH2 domain containing protein 0.0115 0.0682 0.0682
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein 0.0327 0.2271 0.2271
Schistosoma mansoni hypothetical protein 0.0252 0.1711 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.1176 0.1176
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0682 0.0682
Onchocerca volvulus Phospholipase A2 homolog 0.0521 0.3722 1
Loa Loa (eye worm) hypothetical protein 0.1357 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0369 0.2588 0.2588
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0117 0.0694 0.0694
Onchocerca volvulus 0.0327 0.2271 0.4303
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0682 0.0682

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Cytotoxicity against human A549 cells after 24 hrs by MTT assay ChEMBL. 18356046
GI50 (ADMET) = 8.35 10^-4M Cytotoxicity against mouse RAW2647 cells after 24 hrs by MTT assay ChEMBL. 18356046
GI50 (functional) = 13.22 10^4M Cytotoxicity against human HT29 cells after 24 hrs by MTT assay ChEMBL. 18356046
GI50 (functional) = 13.22 10^4M Cytotoxicity against human HT29 cells after 24 hrs by MTT assay ChEMBL. 18356046

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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