Detailed information for compound 51778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 666.889 | Formula: C42H54N2O5
  • H donors: 2 H acceptors: 4 LogP: 6.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(C(=O)/C=C/[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1[C@]2(C)c2n3[C@@H](C(=C)C)C(=O)c4c3c(c2C1)cc1c4[C@@H](O)C2C1=CC(OC2(C)C)(C)C)C)C
  • InChi: 1S/C42H54N2O5/c1-21(2)33-36(48)31-30-23(26-20-38(3,4)49-39(5,6)32(26)35(30)47)19-24-25-18-22-12-13-27-40(7,16-15-29(46)43(10)11)28(45)14-17-41(27,8)42(22,9)37(25)44(33)34(24)31/h15-16,19-20,22,27-28,32-33,35,45,47H,1,12-14,17-18H2,2-11H3/b16-15+/t22?,27-,28-,32?,33-,35+,40-,41-,42+/m0/s1
  • InChiKey: AGUNBRWLTGHKPD-RMZVXHAMSA-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
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Schistosoma mansoni hypothetical protein 0.0071 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.2591 0.2563
Loa Loa (eye worm) hypothetical protein 0.0033 0.2591 0.2591
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.2591 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Trypanosoma brucei endonuclease G, putative 0.002 0.0038 0.5
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.002 0.0038 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.2591 0.2563
Loa Loa (eye worm) hypothetical protein 0.0028 0.1585 0.1585
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Trypanosoma brucei endonuclease G, putative 0.002 0.0038 0.5
Leishmania major endonuclease G, putative 0.002 0.0038 0.5
Onchocerca volvulus 0.0071 1 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0071 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.1585 0.6061
Trypanosoma cruzi endonuclease G, putative 0.002 0.0038 0.5
Echinococcus granulosus ectonucleotide 0.0028 0.1585 0.6061
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2591 0.2591
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0033 0.2591 0.2563
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.002 0.0038 0.5
Trypanosoma brucei endonuclease G, putative 0.002 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.2591 0.2591
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.002 0.0038 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Echinococcus multilocularis ectonucleotide 0.0028 0.1585 0.6061
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.2591 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.1585 0.6061
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.002 0.0038 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.2591 1
Trypanosoma cruzi endonuclease G, putative 0.002 0.0038 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) > 10 p.p.m. In vitro flea activity using a membrane feeding assay wherein adult fleas ingest drug-treated bovine blood ChEMBL. 12467636

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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