Detailed information for compound 161287

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 948.928 | Formula: C46H55F3N2O16
  • H donors: 6 H acceptors: 13 LogP: 4.69 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCN(C(=O)C1(C)CC(C)(CC(C1)(C)C(=O)O)C(=O)N(C(=O)C(F)(F)F)C1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)C
  • InChi: 1S/C46H55F3N2O16/c1-8-9-13-50(6)38(59)42(3)18-43(4,20-44(5,19-42)41(62)63)39(60)51(40(61)46(47,48)49)24-14-28(66-21(2)33(24)54)67-26-16-45(64,27(53)17-52)15-23-30(26)37(58)32-31(35(23)56)34(55)22-11-10-12-25(65-7)29(22)36(32)57/h10-12,21,24,26,28,33,52,54,56,58,64H,8-9,13-20H2,1-7H3,(H,62,63)/t21?,24?,26-,28?,33?,42?,43?,44?,45-/m0/s1
  • InChiKey: GIRCUVIDFBSYSI-OTYMHODTSA-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 alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 1 1
Schistosoma mansoni ap endonuclease 0.0018 0.0181 0.0181
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0181 0.0302
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0181 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.5993 0.5993
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.5103 1
Brugia malayi Melibiase family protein 0.0067 0.5993 1
Toxoplasma gondii melibiase subfamily protein 0.01 1 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 1 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0181 0.0302
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0017 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.5103 1
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.5993 0.5993
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0181 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.5103 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0181 0.0181
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.5103 0.5103
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.5103 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0181 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.5993 1
Onchocerca volvulus 0.0017 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0181 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.5103 0.5103
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0181 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 1 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0181 0.5
Onchocerca volvulus 0.0017 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.5103 1
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.5103 0.5103
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.5103 0.5012
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0181 0.5
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.5993 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0017 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0181 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.5103 0.5103
Onchocerca volvulus 0.0017 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0181 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 1 1
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0181 0.0181
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0181 0.0181

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) > 174 day The compound was evaluated for half life (release of DOX) in mice at 37 degree centigrade at the pH 7. ChEMBL. No reference
T1/2 (ADMET) > 174 day The compound was evaluated for half life (release of DOX) in mice at 37 degree centigrade at the pH 7. ChEMBL. No reference
T1/2 (ADMET) > 174 hr The compound was evaluated for half life (release of DOX) in mice at 37 degree centigrade at the pH 5. ChEMBL. No reference
T1/2 (ADMET) > 174 hr The compound was evaluated for half life (release of DOX) in mice at 37 degree centigrade at the pH 5. ChEMBL. No reference

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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