Detailed information for compound 2225027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 822.318 | Formula: C38H54N4O12S2
  • H donors: 6 H acceptors: 9 LogP: 0.02 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1cccc(c1)NC(=O)N[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O)cc(cc2)N(C)C.[NH4+]
  • InChi: InChI=1S/C38H51N3O12S2.H3N/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50;/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50);1H3/t29-,31-,32-,33-,34+,35-,36-,38-;/m1./s1
  • InChiKey: JHFURPGPOZEEFG-DXFHJFHKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 10 (sodium/bile acid cotransporter), member 2 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma mansoni sodium-bile acid cotransporter related Get druggable targets OG5_128996 All targets in OG5_128996
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum ko:K03453 bile acid:Na+ symporter, BASS family, putative Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma mansoni sodium-bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing Get druggable targets OG5_128996 All targets in OG5_128996
Brugia malayi Sodium Bile acid symporter family protein Get druggable targets OG5_128996 All targets in OG5_128996
Onchocerca volvulus Get druggable targets OG5_128996 All targets in OG5_128996
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 0.0247 1 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0024 uM Inhibition of human IBAT expressed in CHO cells assessed as reduction in [3H]taurocholic acid uptake incubated for 30 to 60 mins by scintillation counting method PATENT. 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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