Detailed information for compound 1735240

Basic information

Technical information
  • TDR Targets ID: 1735240
  • Name: (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-t etrayne-1,6,31-triol
  • MW: 492.732 | Formula: C33H48O3
  • H donors: 3 H acceptors: 3 LogP: 9.13 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC#CC#CC(CCCCCCCCCCC/C=C\C#CCCCCCCC/C=C/C(C#C)O)O
  • InChi: 1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+
  • InChiKey: LNKXNLNNKBMGQR-VTHIMXSSSA-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 tyrosine kinase 0.0241 0.1152 0.3262
Wolbachia endosymbiont of Brugia malayi DNA polymerase III beta clamp subunit 0.1044 1 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0241 0.1152 0.3347
Echinococcus granulosus insulin receptor 0.0144 0.0074 0.0216
Mycobacterium tuberculosis DNA polymerase III (beta chain) DnaN (DNA nucleotidyltransferase) 0.1044 1 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0144 0.0074 0.0091
Schistosoma mansoni tyrosine kinase 0.0239 0.1124 0.3179
Brugia malayi DNA polymerase III, beta subunit 0.0452 0.3479 1
Brugia malayi Protein kinase domain containing protein 0.0144 0.0074 0.009
Schistosoma mansoni tyrosine kinase 0.0449 0.3443 1
Schistosoma mansoni tyrosine kinase 0.0239 0.1124 0.3179
Brugia malayi DNA polymerase III, beta subunit 0.0452 0.3479 1
Echinococcus multilocularis insulin receptor 0.0144 0.0074 0.0145
Mycobacterium leprae Probable DNA polymerase III, [beta] subunit DnaN 0.1044 1 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0141 0.0043 0.0055
Schistosoma mansoni tyrosine kinase 0.0144 0.0074 0.0091
Schistosoma mansoni tyrosine kinase 0.0241 0.1152 0.3262
Treponema pallidum DNA polymerase III, subunit beta (dnaN) 0.1044 1 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0449 0.3443 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0449 0.3443 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0144 0.0074 0.0216
Schistosoma mansoni tyrosine kinase 0.0239 0.1124 0.3179
Echinococcus multilocularis epidermal growth factor receptor 0.0449 0.3443 1
Brugia malayi Furin-like cysteine rich region family protein 0.0449 0.3443 0.9896
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0144 0.0074 0.0145
Schistosoma mansoni tyrosine kinase 0.0144 0.0074 0.0091
Echinococcus multilocularis epidermal growth factor receptor 0.0241 0.1152 0.3299
Mycobacterium ulcerans DNA polymerase III subunit beta 0.1044 1 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0241 0.1152 0.3347

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.3 uM Cytotoxicity against human IMR90 cells after 96 hrs by CellTiter-Glo luminescent assay ChEMBL. 23368996

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23368996

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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