Detailed information for compound 956822

Basic information

Technical information
  • TDR Targets ID: 956822
  • Name: (3S,4E,14R,15Z,21Z,27Z,43Z)-hexatetraconta-4, 15,21,27,43-pentaen-1,12,45-triyne-3,14-diol
  • MW: 657.063 | Formula: C46H72O2
  • H donors: 2 H acceptors: 2 LogP: 15.96 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCC/C=C\[C@H](C#CCCCCCC/C=C/[C@@H](C#C)O)O
  • InChi: 1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39-40,42-43,45-48H,7-20,23-26,29-38H2/b6-5-,22-21-,28-27-,42-39+,43-40-/t45-,46-/m1/s1
  • InChiKey: RWNBIJPLTYHBMT-AFOSVNONSA-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
Onchocerca volvulus 0.0145 0.1342 0.1618
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0716 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0549 0.7464 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0549 0.7464 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0549 0.7464 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0716 1 1
Leishmania major hypothetical protein, conserved 0.0169 0.1706 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0716 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0549 0.7464 0.5
Onchocerca volvulus 0.0549 0.7464 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0067 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0146 0.136 0.136
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0549 0.7464 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0146 0.136 0.136
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0169 0.1706 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0549 0.7464 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0549 0.7464 0.7464
Trypanosoma cruzi hypothetical protein, conserved 0.0169 0.1706 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0716 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Schistosoma mansoni hypothetical protein 0.0145 0.1342 0.1201
Brugia malayi Protein-tyrosine phosphatase 0.0202 0.2207 0.208
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0549 0.7464 0.7422
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0549 0.7464 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.038 0.4898 0.5
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0145 0.1342 0.1342
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0549 0.7464 1
Trypanosoma cruzi hypothetical protein, conserved 0.0169 0.1706 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0549 0.7464 0.5
Onchocerca volvulus 0.0156 0.1503 0.1838
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0549 0.7464 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0067 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0146 0.136 0.136
Loa Loa (eye worm) hypothetical protein 0.0193 0.2065 0.2065
Loa Loa (eye worm) hypothetical protein 0.0067 0.016 0.016
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0067 0.016 0.016
Brugia malayi Thrombospondin type 1 domain containing protein 0.0145 0.1342 0.1201

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.6 ug ml-1 Cytotoxicity against human SK-MEL-2 cells ChEMBL. 11170665
ED50 (functional) = 0.8 ug ml-1 Cytotoxicity against human SKOV3 cells ChEMBL. 11170665
ED50 (functional) = 0.8 ug ml-1 Cytotoxicity against human HCT15 cells ChEMBL. 11170665
ED50 (functional) = 1.3 ug ml-1 Cytotoxicity against human XF498 cells ChEMBL. 11170665
ED50 (functional) = 1.8 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 11170665

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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