Detailed information for compound 340671

Basic information

Technical information
  • TDR Targets ID: 340671
  • Name: (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-meth oxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin- 4-ol
  • MW: 448.591 | Formula: C25H33FO4S
  • H donors: 1 H acceptors: 3 LogP: 6.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)F)cc(cc2)OC
  • InChi: 1S/C25H33FO4S/c1-4-6-14-25(15-7-5-2)17-31(28,29)22-13-12-20(30-3)16-21(22)23(24(25)27)18-8-10-19(26)11-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-/m1/s1
  • InChiKey: RQULZOWJJGSQJU-DNQXCXABSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-1,1-diketo-7-methoxy-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-1,1-diketo-7-methoxy-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
Schistosoma japonicum ko:K03453 bile acid:Na+ symporter, BASS family, putative 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
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
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
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
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 mansoni sodium-bile acid cotransporter 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
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
Toxoplasma gondii ABC1 family protein 0.0041 0.0184 1
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.3133 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.3133 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3133 0.3015
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0184 0.5
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0184 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.1701 0.5144
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3133 0.3015
Loa Loa (eye worm) hypothetical protein 0.0345 0.453 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3133 0.3004
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0184 0.5
Echinococcus granulosus expressed protein 0.0406 0.54 0.5314
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Echinococcus multilocularis conserved hypothetical protein 0.0726 0.9964 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0184 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0342 0.0534
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0342 0.1091
Brugia malayi beta-lactamase family protein 0.0041 0.0184 0.0588
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0342 0.0755
Brugia malayi beta-lactamase family protein 0.0041 0.0184 0.0588
Echinococcus multilocularis expressed protein 0.0406 0.54 0.5333
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0342 0.016
Trichomonas vaginalis esterase, putative 0.0041 0.0184 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0184 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0184 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0261 0.3323 1
Mycobacterium ulcerans lipase LipD 0.0041 0.0184 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0184 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0342 0.0534
Mycobacterium ulcerans hypothetical protein 0.0041 0.0184 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3133 0.3004
Leishmania major hypothetical protein, conserved 0.0041 0.0184 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0342 0.0161
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.3133 0.3004
Brugia malayi beta-lactamase 0.0041 0.0184 0.0588
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0184 0.0588
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0184 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1034 0.2881
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0342 0.0161
Mycobacterium leprae Probable lipase LipE 0.0041 0.0184 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0184 0.0407
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.3133 0.3015
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0184 0.0407
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0184 0.5
Mycobacterium ulcerans beta-lactamase 0.0041 0.0184 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0184 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0342 0.016
Onchocerca volvulus 0.0247 0.3133 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0184 0.5
Brugia malayi hypothetical protein 0.0132 0.1493 0.4765
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0184 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.0184 0.0407
Loa Loa (eye worm) hypothetical protein 0.0247 0.3133 0.6916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0342 0.0534

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950
IC50 (binding) = 0.05 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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