Detailed information for compound 981086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.503 | Formula: C22H34O4
  • H donors: 1 H acceptors: 3 LogP: 4.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C/C/1=C/C/C=C(/C[C@@H]([C@@H]([C@H]1COC(=O)C)[C@H](CCC=C(C)C)C)O)\C
  • InChi: 1S/C22H34O4/c1-15(2)8-6-10-17(4)22-20(14-26-18(5)24)19(13-23)11-7-9-16(3)12-21(22)25/h8-9,11,13,17,20-22,25H,6-7,10,12,14H2,1-5H3/b16-9+,19-11-/t17-,20-,21-,22+/m0/s1
  • InChiKey: SYFAUKOFHTVEDD-ZWLOZJGOSA-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
Loa Loa (eye worm) amino acid permease 0.0253 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.007 0.1183 0.1183
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.007 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Trypanosoma cruzi aminopeptidase, putative 0.007 0.1183 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1183 0.1183
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus solute carrier family 12 0.0253 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0.1183 0.5
Onchocerca volvulus 0.007 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.0253 1 1
Onchocerca volvulus 0.007 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.007 0.1183 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.007 0.1183 0.1183
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus multilocularis aminopeptidase N 0.007 0.1183 0.1183
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0.1183 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.007 0.1183 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1183 0.1183
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1183 0.1183
Loa Loa (eye worm) aminopeptidase N 0.007 0.1183 0.1183
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1183 0.1183
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0.1183 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.007 0.1183 0.1183
Echinococcus multilocularis solute carrier family 12 0.0253 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.1183 0.1183
Mycobacterium ulcerans aminopeptidase N PepN 0.007 0.1183 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.007 0.1183 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.8267 0.8267
Brugia malayi Amino acid permease family protein 0.0253 1 1
Entamoeba histolytica aminopeptidase, putative 0.007 0.1183 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.007 0.1183 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.1 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 8277314
ED50 (functional) = 3.9 ug ml-1 Cytotoxicity against mouse P388 cells ChEMBL. 8277314
ED50 (functional) = 9.3 ug ml-1 Cytotoxicity against mouse doxorubicin-resistant P388 cells ChEMBL. 8277314

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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