Detailed information for compound 19321

Basic information

Technical information
  • TDR Targets ID: 19321
  • Name: (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2 ]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3- dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihyd ro-2H-benzo[b]thiepin-4-ol chloride
  • MW: 710.408 | Formula: C40H56ClN3O4S
  • H donors: 1 H acceptors: 3 LogP: 7.93 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@@H]([C@H]1O)c1ccc(cc1)OCc1ccc(cc1)C[N@+]13CCN(CC1)CC3)cc(cc2)N(C)C.[Cl-]
  • InChi: 1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1
  • InChiKey: POMVPJBWDDJCMP-RUKDTIIFSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)benzyl]oxyphenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-4-ol chloride
  • (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol chloride
  • (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)benzyl]oxyphenyl]-3,3-dibutyl-7-dimethylamino-1,1-diketo-4,5-dihydro-2H-benzo[f]thiepin-4-ol chloride

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein 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 ko:K03453 bile acid:Na+ symporter, BASS family, putative 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
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 granulosus 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
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
Loa Loa (eye worm) hypothetical protein 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
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
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.2777 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.2777 0.377
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.7138 0.969
Trichomonas vaginalis set domain proteins, putative 0.0241 0.7152 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0029 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0.0029 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.7365 1
Brugia malayi Pre-SET motif family protein 0.0212 0.6164 0.8361
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.2777 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.2777 0.3858
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0038 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.2777 0.3858
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.7365 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.2777 0.2749
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.7138 0.9692
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0669 0.0862
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.2399 0.3223
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0029 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.2777 0.3858
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.7365 1
Plasmodium vivax SET domain protein, putative 0.003 0.0038 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.7365 0.7355
Brugia malayi hypothetical protein 0.0125 0.3228 0.4354
Brugia malayi 6-phosphofructokinase 0.0111 0.2777 0.3738
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.7365 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0038 0.0051
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.1543 0.2054
Onchocerca volvulus 0.0049 0.0669 0.0862
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.3978 0.5377
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.2777 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.2777 0.3738
Onchocerca volvulus 0.0247 0.7365 1
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.2777 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0669 0.0862
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.2777 0.5
Brugia malayi phosphofructokinase 0.0111 0.2777 0.3738
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.2777 0.3738
Brugia malayi hypothetical protein 0.0241 0.7138 0.969
Brugia malayi 6-phosphofructokinase 0.0111 0.2777 0.3738
Schistosoma mansoni hypothetical protein 0.0049 0.0669 0.0862
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.7365 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.2777 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.2777 0.2749
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.6164 0.6149
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0111 0.2777 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.7365 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.7138 0.7127
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0029 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.1543 0.2094
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.7365 1
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.2777 0.3738
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.2777 1
Onchocerca volvulus 0.0241 0.7156 0.9715
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0029 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.2777 0.3858
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.2777 1
Loa Loa (eye worm) phosphofructokinase 0.0111 0.2777 0.2749
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.7365 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.2777 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.89 uM In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]-taurocholate in hamster ileal ring ChEMBL. 14980661
IC50 (binding) = 0.89 uM In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]-taurocholate in hamster ileal ring ChEMBL. 14980661

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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