Detailed information for compound 342571

Basic information

Technical information
  • TDR Targets ID: 342571
  • Name: 5-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4 -hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thi epin-5-yl]phenoxy]pentyl-triethylazanium
  • MW: 629.956 | Formula: C37H61N2O4S+
  • H donors: 1 H acceptors: 3 LogP: 8.42 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCCC[N+](CC)(CC)CC)cc(cc2)N(C)C
  • InChi: 1S/C37H61N2O4S/c1-8-13-24-37(25-14-9-2)29-44(41,42)34-23-20-31(38(6)7)28-33(34)35(36(37)40)30-18-21-32(22-19-30)43-27-17-15-16-26-39(10-3,11-4)12-5/h18-23,28,35-36,40H,8-17,24-27,29H2,1-7H3/q+1/t35-,36-/m1/s1
  • InChiKey: OGQPYSBIKVMGSI-LQFQNGICSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]pentyl-triethyl-ammonium
  • 5-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]pentyl-triethylammonium
  • 5-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]pentyl-triethyl-azanium
  • 5-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]pentyl-triethyl-ammonium

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Onchocerca volvulus 0.0247 0.2744 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0096 0.0955 0.2479
Echinococcus multilocularis muscleblind protein 1 0.0293 0.3289 0.3289
Toxoplasma gondii ribonuclease HI protein 0.0089 0.0866 1
Schistosoma mansoni hypothetical protein 0.0033 0.0211 0.0562
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0439 0.1172
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0345 0.0345
Trypanosoma brucei ribonuclease H1 0.0089 0.0866 0.2239
Leishmania major ribonuclease H1, putative 0.0089 0.0866 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Echinococcus granulosus tumor protein p63 0.0359 0.4061 1
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.027 0.0665
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.0866 1
Schistosoma mansoni ap endonuclease 0.0018 0.0035 0.0093
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.027 0.027
Schistosoma mansoni hypothetical protein 0.0165 0.1769 0.4719
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.1317 0.4005
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1005 0.2681
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.2744 0.8343
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0211 0.064
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
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.1558 0.4156
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0035 0.0106
Loa Loa (eye worm) hypothetical protein 0.0247 0.2744 0.8343
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.2744 0.7322
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.0866 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0345 0.0345
Loa Loa (eye worm) hypothetical protein 0.0048 0.0392 0.1192
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0035 0.0086
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Trypanosoma brucei ingi protein (ORF1) 0.0096 0.0955 0.2479
Brugia malayi MH2 domain containing protein 0.0127 0.1317 0.4005
Echinococcus granulosus muscleblind protein 0.0293 0.3289 0.81
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0089 0.0866 1
Echinococcus granulosus ribonuclease H1 0.0089 0.0866 0.2134
Onchocerca volvulus Ribonuclease H1 homolog 0.0089 0.0866 0.1853
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0345 0.0849
Trichomonas vaginalis ribonuclease H1, putative 0.0089 0.0866 1
Echinococcus multilocularis geminin 0.0165 0.1769 0.1769
Treponema pallidum ribonuclease H (rnhA) 0.0089 0.0866 1
Trypanosoma brucei unspecified product 0.0096 0.0955 0.2479
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2744 0.6758
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0211 0.064
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0392 0.1192
Echinococcus granulosus geminin 0.0165 0.1769 0.4355
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0035 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0035 0.0106
Loa Loa (eye worm) hypothetical protein 0.0293 0.3289 1
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) hypothetical protein 0.0293 0.3289 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0392 0.1192
Brugia malayi Muscleblind-like protein 0.0293 0.3289 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.2744 0.2744
Echinococcus multilocularis ribonuclease H1 0.0089 0.0866 0.0866
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0345 0.1049
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.1317 0.4005
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.027 0.0721
Schistosoma mansoni phosphoglucomutase 0.0089 0.0866 0.2312
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0345 0.1049
Giardia lamblia Ribonuclease H 0.0089 0.0866 1
Entamoeba histolytica hypothetical protein 0.0038 0.027 1
Schistosoma mansoni ap endonuclease 0.0018 0.0035 0.0093
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0392 0.1192
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0345 0.0849
Echinococcus multilocularis tumor protein p63 0.0359 0.4061 0.4061
Schistosoma mansoni hypothetical protein 0.0038 0.027 0.0721
Loa Loa (eye worm) hypothetical protein 0.0052 0.0439 0.1336
Schistosoma mansoni hypothetical protein 0.0332 0.3748 1
Schistosoma mansoni hypothetical protein 0.0165 0.1769 0.4719
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0035 0.0035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0345 0.092
Trypanosoma brucei RNA helicase, putative 0.0332 0.3748 1
Echinococcus multilocularis muscleblind protein 0.0293 0.3289 0.3289
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.2744 0.6758
Brugia malayi hypothetical protein 0.0038 0.027 0.0821
Brugia malayi RNase H family protein 0.0089 0.0866 0.2634
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0035 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 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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