Detailed information for compound 1820793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 787.072 | Formula: C43H78O12
  • H donors: 6 H acceptors: 7 LogP: 7.49 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1C[C@@H](OC1=O)C)O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O
  • InChi: 1S/C43H78O12/c1-3-4-5-15-19-31(44)20-17-22-34(51-28-38-39(46)40(47)41(48)43(50)55-38)35-25-26-37(54-35)36-24-23-33(53-36)32(45)21-16-13-11-9-7-6-8-10-12-14-18-30-27-29(2)52-42(30)49/h29-41,43-48,50H,3-28H2,1-2H3/t29-,30?,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,43+/m0/s1
  • InChiKey: KAXRQQFAMAQUFK-LRMHIYRVSA-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
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1238 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.0908 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0197 0.0908 0.0908
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1238 1 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0197 0.0908 0.0908
Brugia malayi nicalin 0.0197 0.0908 0.0908
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.0908 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.0908 0.0908
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0197 0.0908 0.0908
Loa Loa (eye worm) hypothetical protein 0.0197 0.0908 0.0908
Trypanosoma brucei glutaminyl cyclase, putative 0.0197 0.0908 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0197 0.0908 0.0908
Loa Loa (eye worm) hypothetical protein 0.0197 0.0908 0.0908
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1238 1 1
Schistosoma mansoni nicalin (M28 family) 0.0197 0.0908 0.0908
Leishmania major glutaminyl cyclase, putative 0.0197 0.0908 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0197 0.0908 0.0908
Loa Loa (eye worm) hypothetical protein 0.1238 1 1
Entamoeba histolytica CAAX prenyl protease family 0.0093 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0197 0.0908 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0197 0.0908 1
Mycobacterium tuberculosis Conserved protein 0.0197 0.0908 0.5
Giardia lamblia Hypothetical protein 0.0093 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.1238 1 1
Toxoplasma gondii hypothetical protein 0.0197 0.0908 0.5
Brugia malayi leucyl aminopeptidase 0.0197 0.0908 0.0908
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0197 0.0908 0.0908
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0197 0.0908 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.0908 1
Brugia malayi FXNA 0.0197 0.0908 0.0908
Trypanosoma cruzi glutaminyl cyclase, putative 0.0197 0.0908 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0197 0.0908 0.0908
Mycobacterium ulcerans hypothetical protein 0.0197 0.0908 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0197 0.0908 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0197 0.0908 1
Leishmania major hypothetical protein, conserved 0.0197 0.0908 1
Schistosoma mansoni Fxna peptidase (M28 family) 0.0197 0.0908 0.0908
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0197 0.0908 0.0908
Loa Loa (eye worm) hypothetical protein 0.0197 0.0908 0.0908

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.01 uM Cytotoxic activity against mouse lymphocytic leukemia cells (L1210) ChEMBL. 10780917
EC50 (functional) = 0.08 uM Cytotoxic activity against mouse lymphocytic leukemia cells (L1210) ChEMBL. 10780917
Inhibition (functional) = 54 % Cell Cycle inhibition against mouse lymphocytic leukemia cells (L1210) at 10 microM ChEMBL. 10780917

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10780917

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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