Detailed information for compound 919760

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 657.063 | Formula: C46H72O2
  • H donors: 0 H acceptors: 2 LogP: 17.68 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CC(=O)/C=C/CCCCCCCCCCCCC/C=C\CCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/C(=O)C#C
  • InChi: 1S/C46H72O2/c1-3-45(47)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(48)4-2/h1-2,7,9,12,14,19,21,41-44H,5-6,8,10-11,13,15-18,20,22-40H2/b9-7-,14-12-,21-19-,43-41+,44-42+
  • InChiKey: XNNARSRBELQPMV-AQRWNWBDSA-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
Loa Loa (eye worm) hypothetical protein 0.0117 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0117 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0117 0.0104 0.0104
Echinococcus granulosus tankyrase 0.0117 0.0104 0.0096
Schistosoma mansoni tankyrase 0.0117 0.0104 0.0091
Echinococcus granulosus Sterile alpha motif SAM 0.0117 0.0104 0.0096
Echinococcus granulosus hypothetical protein 0.0858 0.1083 0.1076
Echinococcus multilocularis stromal interaction molecule 1 0.1477 0.19 0.1894
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.0104 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.0008 0.0008
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0117 0.0104 1
Onchocerca volvulus 0.0117 0.0104 0.5
Schistosoma mansoni sarm1 0.0117 0.0104 0.0091
Plasmodium falciparum tyrosine kinase-like protein 0.0117 0.0104 0.5
Echinococcus multilocularis SAM domain containing protein 0.0117 0.0104 0.0096
Schistosoma mansoni hypothetical protein 0.0117 0.0104 0.0091
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0117 0.0104 0.0096
Brugia malayi Liprin-alpha 2 0.0117 0.0104 0.0096
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0117 0.0104 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.0104 1
Brugia malayi Neurabin protein 1 0.0117 0.0104 0.0096
Brugia malayi hypothetical protein 0.0117 0.0104 0.0096
Echinococcus granulosus stromal interaction molecule 1 0.1477 0.19 0.1894
Brugia malayi Tnks protein 0.0117 0.0104 0.0096
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0117 0.0104 0.0096
Echinococcus granulosus calcium release activated calcium channel 0.761 1 1
Loa Loa (eye worm) hypothetical protein 0.761 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.0104 1
Brugia malayi Serotonin receptor 0.4857 0.6364 0.6361
Echinococcus multilocularis calcium release activated calcium channel 0.761 1 1
Onchocerca volvulus 0.0117 0.0104 0.5
Schistosoma mansoni hypothetical protein 0.0117 0.0104 0.0091
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0117 0.0104 0.0096
Echinococcus multilocularis conserved hypothetical protein 0.0827 0.1042 0.1035
Loa Loa (eye worm) hypothetical protein 0.1477 0.19 0.19
Plasmodium vivax tyrosine kinase-like protein, putative 0.0117 0.0104 0.5
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0117 0.0104 0.0091
Loa Loa (eye worm) hypothetical protein 0.0117 0.0104 0.0104
Schistosoma mansoni Protein orai-1 0.761 1 1
Echinococcus granulosus liprin beta 1 0.0117 0.0104 0.0096
Echinococcus granulosus liprin alpha 2 0.0117 0.0104 0.0096
Schistosoma mansoni lip-related protein (liprin) alpha 0.0117 0.0104 0.0091
Schistosoma mansoni Protein orai-1 0.761 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.0104 1
Schistosoma mansoni hypothetical protein 0.0676 0.0842 0.083
Schistosoma mansoni hypothetical protein 0.0801 0.1007 0.0995
Echinococcus granulosus SAM domain containing protein 0.0117 0.0104 0.0096
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0117 0.0104 0.5
Echinococcus multilocularis liprin beta 1 0.0117 0.0104 0.0096
Brugia malayi hypothetical protein 0.1477 0.19 0.1894
Echinococcus multilocularis liprin alpha 2 0.0117 0.0104 0.0096
Schistosoma mansoni hypothetical protein 0.0117 0.0104 0.0091
Brugia malayi coiled-coil like protein 1 0.0117 0.0104 0.0096
Echinococcus multilocularis tankyrase 0.0117 0.0104 0.0096
Plasmodium falciparum protein kinase, putative 0.0117 0.0104 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Growth inhibition of human SK-MEL-28 cells after 72 hrs by MTT assay ChEMBL. 24950030

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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