Detailed information for compound 340443

Basic information

Technical information
  • TDR Targets ID: 340443
  • Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-9-metho xy-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro- 2H-benzo[b]thiepin-4-ol
  • MW: 503.694 | Formula: C28H41NO5S
  • H donors: 1 H acceptors: 3 LogP: 6.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OC)cc(cc2OC)N(C)C
  • InChi: 1S/C28H41NO5S/c1-7-9-15-28(16-10-8-2)19-35(31,32)26-23(17-21(29(3)4)18-24(26)34-6)25(27(28)30)20-11-13-22(33-5)14-12-20/h11-14,17-18,25,27,30H,7-10,15-16,19H2,1-6H3/t25-,27-/m1/s1
  • InChiKey: LGSSMRBMELLTLX-XNMGPUDCSA-N  

Network

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Synonyms

  • (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-diketo-9-methoxy-5-(4-methoxyphenyl)-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-7-dimethylamino-9-methoxy-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-7-dimethylamino-1,1-diketo-9-methoxy-5-(4-methoxyphenyl)-4,5-dihydro-2H-benzo[f]thiepin-4-ol

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
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
Loa Loa (eye worm) 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 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
Schistosoma japonicum Conserved hypothetical protein 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
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
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing 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

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 family M13 unassigned peptidase (M13 family) 0.0792 0.1044 0.1044
Plasmodium falciparum plasmepsin II 0.143 0.2668 1
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Onchocerca volvulus 0.0778 0.1008 0.5
Plasmodium vivax aspartyl proteinase, putative 0.143 0.2668 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0792 0.1044 0.1044
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.157 0.3027 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.1161 0.1982 0.655
Plasmodium falciparum plasmepsin I 0.143 0.2668 1
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Schistosoma mansoni cathepsin D (A01 family) 0.4307 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0792 0.1044 0.1044
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1161 0.1982 0.655
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.143 0.2668 0.851
Plasmodium vivax plasmepsin IV, putative 0.143 0.2668 1
Brugia malayi Peptidase family M13 containing protein 0.157 0.3027 1
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1161 0.1982 0.655
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.157 0.3027 0.3027
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0792 0.1044 0.1044
Loa Loa (eye worm) aspartic protease BmAsp-2 0.143 0.2668 0.8816
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.041 0.007 0.007
Mycobacterium ulcerans zinc metalloprotease 0.157 0.3027 0.5
Loa Loa (eye worm) hypothetical protein 0.157 0.3027 1
Loa Loa (eye worm) hypothetical protein 0.143 0.2668 0.8816
Loa Loa (eye worm) hypothetical protein 0.157 0.3027 1
Loa Loa (eye worm) hypothetical protein 0.157 0.3027 1
Toxoplasma gondii peptidase family M13 protein 0.157 0.3027 1
Echinococcus multilocularis endothelin converting enzyme 1 0.157 0.3027 1
Schistosoma mansoni neprilysin 0.041 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1161 0.1982 0.655
Echinococcus granulosus endothelin converting enzyme 1 0.157 0.3027 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.1161 0.1982 0.655
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.143 0.2668 0.5
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.143 0.2668 0.2668
Mycobacterium leprae probable zinc metalloprotease 0.157 0.3027 0.5
Loa Loa (eye worm) hypothetical protein 0.1161 0.1982 0.655
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Plasmodium falciparum plasmepsin IV 0.143 0.2668 1
Plasmodium falciparum plasmepsin VI 0.143 0.2668 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.157 0.3027 1
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Loa Loa (eye worm) hypothetical protein 0.0778 0.1008 0.3329
Schistosoma mansoni hypothetical protein 0.041 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.1188 0.2052 0.678
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0792 0.1044 0.1044
Toxoplasma gondii aspartyl protease ASP1 0.143 0.2668 0.851

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950
IC50 (binding) = 0.002 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950

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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