Detailed information for compound 342569

Basic information

Technical information
  • TDR Targets ID: 342569
  • Name: (4R,5R)-3,3-dibutyl-5-[4-[5-(diethylamino)pen toxy]phenyl]-7-(dimethylamino)-1,1-dioxo-4,5- dihydro-2H-benzo[b]thiepin-4-ol
  • MW: 600.895 | Formula: C35H56N2O4S
  • H donors: 1 H acceptors: 3 LogP: 8.04 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCCCN(CC)CC)cc(cc2)N(C)C
  • InChi: 1S/C35H56N2O4S/c1-7-11-22-35(23-12-8-2)27-42(39,40)32-21-18-29(36(5)6)26-31(32)33(34(35)38)28-16-19-30(20-17-28)41-25-15-13-14-24-37(9-3)10-4/h16-21,26,33-34,38H,7-15,22-25,27H2,1-6H3/t33-,34-/m1/s1
  • InChiKey: URBHNOUIEQXVTG-KKLWWLSJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R,5R)-3,3-dibutyl-5-[4-[5-(diethylamino)pentoxy]phenyl]-7-(dimethylamino)-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-5-[4-(5-diethylaminopentoxy)phenyl]-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-5-[4-(5-diethylaminopentoxy)phenyl]-7-dimethylamino-1,1-diketo-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 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
Echinococcus multilocularis 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
Schistosoma mansoni sodium-bile acid cotransporter related 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 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
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing 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
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
Giardia lamblia Ribonuclease H 0.0089 0.0866 1
Echinococcus granulosus tumor protein p63 0.0359 0.4061 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0392 0.1192
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0211 0.064
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.1317 0.4005
Echinococcus granulosus geminin 0.0165 0.1769 0.4355
Echinococcus multilocularis geminin 0.0165 0.1769 0.1769
Onchocerca volvulus Ribonuclease H1 homolog 0.0089 0.0866 0.1853
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0035 0.0106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0345 0.0849
Loa Loa (eye worm) hypothetical protein 0.0052 0.0439 0.1336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Leishmania major ribonuclease H1, putative 0.0089 0.0866 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.2744 0.8343
Schistosoma mansoni hypothetical protein 0.0165 0.1769 0.4719
Brugia malayi hypothetical protein 0.0038 0.027 0.0821
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0345 0.0849
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2744 0.6758
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0392 0.1192
Treponema pallidum ribonuclease H (rnhA) 0.0089 0.0866 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0345 0.1049
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Brugia malayi Muscleblind-like protein 0.0293 0.3289 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0035 0.0086
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0035 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.2744 0.7322
Schistosoma mansoni ap endonuclease 0.0018 0.0035 0.0093
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0096 0.0955 0.2479
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0345 0.0345
Schistosoma mansoni hypothetical protein 0.0038 0.027 0.0721
Schistosoma mansoni hypothetical protein 0.0033 0.0211 0.0562
Trypanosoma brucei ingi protein (ORF1) 0.0096 0.0955 0.2479
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2744 0.6758
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.1317 0.4005
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0392 0.1192
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.027 0.0721
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0035 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0096 0.0955 0.2479
Trypanosoma brucei unspecified product 0.0096 0.0955 0.2479
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0035 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0345 0.1049
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Schistosoma mansoni hypothetical protein 0.0332 0.3748 1
Schistosoma mansoni hypothetical protein 0.0165 0.1769 0.4719
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0035 0.5
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Schistosoma mansoni ap endonuclease 0.0018 0.0035 0.0093
Echinococcus granulosus ribonuclease H1 0.0089 0.0866 0.2134
Loa Loa (eye worm) hypothetical protein 0.0293 0.3289 1
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Echinococcus multilocularis ribonuclease H1 0.0089 0.0866 0.0866
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0089 0.0866 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2744 0.6758
Echinococcus granulosus muscleblind protein 0.0293 0.3289 0.81
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1005 0.2681
Onchocerca volvulus 0.0247 0.2744 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0345 0.0345
Trypanosoma brucei RNA helicase, putative 0.0332 0.3748 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0392 0.1192
Echinococcus multilocularis muscleblind protein 0.0293 0.3289 0.3289
Echinococcus multilocularis tumor protein p63 0.0359 0.4061 0.4061
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.027 0.0665
Trypanosoma brucei ingi protein (ORF1) 0.0096 0.0955 0.2479
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0035 0.0035
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0439 0.1172
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.027 0.027
Toxoplasma gondii ribonuclease HI protein 0.0089 0.0866 1
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.1558 0.4156
Echinococcus multilocularis muscleblind protein 1 0.0293 0.3289 0.3289
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.2744 0.8343
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.0866 1
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.0866 1
Brugia malayi MH2 domain containing protein 0.0127 0.1317 0.4005
Loa Loa (eye worm) hypothetical protein 0.0293 0.3289 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0035 0.0106
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Trichomonas vaginalis ribonuclease H1, putative 0.0089 0.0866 1
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Loa Loa (eye worm) hypothetical protein 0.0033 0.0211 0.064
Trypanosoma brucei ribonuclease H1 0.0089 0.0866 0.2239

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in baby hamster cells expressing human IBAT ChEMBL. 16134951
IC50 (binding) = 16 nM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in baby hamster cells expressing human IBAT ChEMBL. 16134951

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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