Detailed information for compound 1776151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.613 | Formula: C25H34N2O5S
  • H donors: 3 H acceptors: 4 LogP: 1.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNCC(=O)O
  • InChi: 1S/C25H34N2O5S/c1-4-6-12-25(5-2)17-33(30,31)22-13-19(15-26-16-23(28)29)21(32-3)14-20(22)24(27-25)18-10-8-7-9-11-18/h7-11,13-14,24,26-27H,4-6,12,15-17H2,1-3H3,(H,28,29)/t24-,25-/m1/s1
  • InChiKey: RFSXTWRAEJMNPX-JWQCQUIFSA-N  

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 Starlite/ChEMBL References
Mus musculus solute carrier family 10, member 2 Starlite/ChEMBL References
Rattus norvegicus Ileal sodium/bile acid cotransporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 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
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 related 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
Onchocerca volvulus 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Ileal sodium/bile acid cotransporter   348 aa 315 aa 27.9 %
Schistosoma mansoni sodium-bile acid cotransporter related Ileal sodium/bile acid cotransporter   348 aa 313 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi polo-like protein kinase, putative 0.0194 0.1483 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0742 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0194 0.1483 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0194 0.1483 0.5
Schistosoma mansoni sodium-bile acid cotransporter 0.0441 0.5324 0.5324
Entamoeba histolytica serine/threonine protein kinase, putative 0.0194 0.1483 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0742 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0742 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0742 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Trypanosoma brucei polo-like protein kinase 0.0194 0.1483 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5
Loa Loa (eye worm) hypothetical protein 0.0742 1 1
Giardia lamblia Kinase, PLK 0.0194 0.1483 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0301 0.3144 0.3144
Echinococcus granulosus sodium bile acid cotransporter 0.0742 1 1
Onchocerca volvulus 0.0742 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.1483 0.1483
Trichomonas vaginalis CAMK family protein kinase 0.0194 0.1483 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 98 % In vivo inhibition of ASBT in C57BL/6J mouse assessed as increase in fecal bile acid excretion measured for 24 hrs relative to 264W94 ChEMBL. 23678871
IC50 (binding) = 0.2 nM Inhibition of rat ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 0.3 nM Inhibition of mouse ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871
IC50 (binding) = 4 nM Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis ChEMBL. 23678871

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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