Detailed information for compound 936955

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.91 | Formula: C38H62O2
  • H donors: 0 H acceptors: 1 LogP: 14.3 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCCC1(C)C
  • InChi: 1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(39)40-34-29-33-31(28-32(34)30(2)3)24-25-35-37(4,5)26-22-27-38(33,35)6/h14-15,28-30,35H,7-13,16-27H2,1-6H3/b15-14+/t35-,38+/m0/s1
  • InChiKey: XRBKLUDJNMDIRO-CNXRUVLISA-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
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Trypanosoma cruzi aminopeptidase, putative 0.0108 0.2089 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0108 0.2089 0.5
Onchocerca volvulus 0.0108 0.2089 0.2089
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0108 0.2089 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0065 0.0774 0.0709
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Trypanosoma brucei Aminopeptidase M1, putative 0.0108 0.2089 0.5
Brugia malayi Matrixin family protein 0.0043 0.0109 0.0039
Trypanosoma brucei Aminopeptidase M1, putative 0.0108 0.2089 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0108 0.2089 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Loa Loa (eye worm) peptidase family M1 containing protein 0.0298 0.786 0.8892
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.007 0.0929 0.4252
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.008
Mycobacterium ulcerans aminopeptidase N PepN 0.0108 0.2089 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0929 0.105
Loa Loa (eye worm) aminopeptidase N 0.0108 0.2089 0.2363
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0108 0.2089 1
Onchocerca volvulus 0.0368 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.007 0.0929 0.0864
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0108 0.2089 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.008
Loa Loa (eye worm) matrixin family protein 0.0043 0.0109 0.0124
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0108 0.2089 0.5
Brugia malayi Peptidase family M1 containing protein 0.0108 0.2089 0.2033
Brugia malayi hypothetical protein 0.0108 0.2089 0.2033
Trypanosoma cruzi Aminopeptidase M1, putative 0.0108 0.2089 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0929 0.105
Echinococcus multilocularis aminopeptidase N 0.0368 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0065 0.0774 0.0709
Loa Loa (eye worm) hypothetical protein 0.026 0.67 0.7579
Loa Loa (eye worm) hypothetical protein 0.033 0.884 1
Echinococcus granulosus aminopeptidase N 0.0368 1 1
Entamoeba histolytica aminopeptidase, putative 0.0108 0.2089 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0108 0.2089 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0108 0.2089 0.2033
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0108 0.2089 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0043 0.0086 0.0076
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0108 0.2089 0.2033

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 1000 uM Cytotoxicity against human MRC5 cells ChEMBL. 25440884
Inhibition (functional) = 50 % Gastroprotective activity in mouse assessed as reduction in HCl/EtOH-induced gastric lesions at 20 mg/kg ChEMBL. 25440884

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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