Detailed information for compound 342269

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 835.186 | Formula: C45H77FN5O6S+
  • H donors: 2 H acceptors: 3 LogP: 6.64 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@@H]1O)c1ccc(c(c1)F)OCCOCCOCC[NH+]1CCCN(C)CCN(CCCN(CC1)C)C)cc(cc2)N(C)C
  • InChi: 1S/C45H76FN5O6S/c1-8-10-18-45(19-11-9-2)36-58(53,54)42-17-15-38(47(3)4)35-39(42)43(44(45)52)37-14-16-41(40(46)34-37)57-33-32-56-31-30-55-29-28-51-23-13-22-49(6)25-24-48(5)20-12-21-50(7)26-27-51/h14-17,34-35,43-44,52H,8-13,18-33,36H2,1-7H3/p+1/t43-,44-/m1/s1
  • InChiKey: ZTLPOTOZKNJKDE-NDOUMJCMSA-O  


Substructure search Similarity search

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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.6856 0.6856
Onchocerca volvulus 0.0247 1 0.5
Echinococcus multilocularis geminin 0.0176 0.6856 0.6856
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus geminin 0.0176 0.6856 0.6856
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0176 0.6856 0.6856
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.5603 0.5603
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.3554 0.3554
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in baby hamster cells expressing human IBAT ChEMBL. 16134951

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

1 literature reference was collected for this gene.

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