Detailed information for compound 187874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 872.049 | Formula: C47H69NO14
  • H donors: 4 H acceptors: 9 LogP: 5.06 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H](C(C1CCCCC1)NC(=O)C1CCCCC1)O)C2)(C)C)O)OC(=O)C1CCCCC1)(CO3)OC(=O)C
  • InChi: 1S/C47H69NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h28-33,35-38,40,51-52,57H,7-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35?,36+,37+,38?,40-,45+,46-,47+/m0/s1
  • InChiKey: KEJNFYZOQVPCEX-OXVPGFMRSA-N  


Substructure search Similarity search

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 membrane associated proteins in eicosanoid and glutathione metabolism family member 1.5619 1 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.045 0.011 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0546 0.0173 0.0081
Echinococcus granulosus a disintegrin and metalloproteinase with 0.045 0.011 0.0018
Echinococcus multilocularis microsomal glutathione S transferase 3 1.5619 1 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0546 0.0173 0.0081
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.045 0.011 0.0018
Echinococcus multilocularis adam 17 protease 0.0954 0.0438 0.0349
Loa Loa (eye worm) hypothetical protein 0.1176 0.0583 1
Toxoplasma gondii MAPEG family protein 1.5619 1 1
Schistosoma mansoni microsomal glutathione s-transferase 1.5619 1 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0954 0.0438 0.0332
Echinococcus granulosus adam 17 protease 0.0996 0.0466 0.0377

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) = 0.47 In vitro cytotoxic activity of the compound was evaluated by microtubule assembly assay relative to taxol; ED50/ED50 ChEMBL. 7932561
Ratio (functional) = 1.6 In vitro cytotoxic activity of the compound was evaluated against B16 melanoma cells relative to taxol; ED50/ED50 ChEMBL. 7932561

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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