Detailed information for compound 343272

Basic information

Technical information
  • TDR Targets ID: 343272
  • Name: 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamin o)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b ]thiepin-5-yl]phenoxy]acetyl]amino]acetic aci d
  • MW: 574.729 | Formula: C30H42N2O7S
  • H donors: 3 H acceptors: 6 LogP: 5.13 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCC(=O)NCC(=O)O)cc(cc2)N(C)C
  • InChi: 1S/C30H42N2O7S/c1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35/h9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35)/t28-,29-/m1/s1
  • InChiKey: NGAHPIFBRQGRES-FQLXRVMXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]-1-oxoethyl]amino]acetic acid
  • 2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]ethanoylamino]ethanoic acid
  • 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]acetyl]amino]acetic acid
  • 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]acetyl]amino]acetic acid
  • 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]-1-oxoethyl]amino]acetic acid
  • 2-[[2-[4-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]acetyl]amino]acetic acid
  • 2-[2-[4-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenoxy]ethanoylamino]ethanoic acid

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
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
Echinococcus granulosus 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
Echinococcus granulosus 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
Echinococcus multilocularis 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
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing 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
Loa Loa (eye worm) 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
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
Brugia malayi Animal haem peroxidase family protein 0.0572 1 1
Brugia malayi Animal haem peroxidase family protein 0.0572 1 1
Schistosoma mansoni peroxidasin 0.0572 1 1
Onchocerca volvulus Dual oxidase homolog 0.0572 1 1
Brugia malayi Peroxidasin 0.0572 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Onchocerca volvulus Peroxidase homolog 0.0572 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Echinococcus multilocularis peroxidasin 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Echinococcus granulosus peroxidasin 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Onchocerca volvulus Peroxidasin homolog 0.0572 1 1
Onchocerca volvulus 0.0572 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Onchocerca volvulus Peroxidasin homolog 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Onchocerca volvulus Peroxidase homolog 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0572 1 1
Onchocerca volvulus 0.0572 1 1
Brugia malayi Animal haem peroxidase family protein 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Brugia malayi Animal haem peroxidase family protein 0.0572 1 1
Schistosoma mansoni peroxidasin 0.0572 1 1
Brugia malayi Blistered cuticle protein 3 0.0572 1 1
Onchocerca volvulus 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Brugia malayi Animal haem peroxidase family protein 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0572 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 7.14 % Amount of the compound (dissolved in aqueous Tween-80) in bile of rat was determined by fecal bile acid content for 45 min in a 37 degree C ChEMBL. 16134951
Cmax (ADMET) = 0 ug ml-1 Maximum biliary concentration of the compound (dissolved in aqueous Tween-80) was determined on intragastric administration at 5-0.04 mg/kg in portal vein of rat gavage model ChEMBL. 16134951
Cmax (ADMET) = 0 ug ml-1 Maximum biliary concentration of the compound (dissolved in aqueous Tween-80) was determined on intragastric administration at 5-0.04 mg/kg in portal artery of rat gavage model ChEMBL. 16134951
Efficacy (ADMET) 0 Efficacy of the compound to increase fecal bile acid excretion; + is more efficacious ChEMBL. 16134951
IC50 (binding) = 23 nM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in baby hamster cells expressing human IBAT ChEMBL. 16134951
IC50 (binding) = 23 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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