Detailed information for compound 345147

Basic information

Technical information
  • TDR Targets ID: 345147
  • Name: (4R,5R)-7-(benzylamino)-3,3-dibutyl-1,1-dioxo -5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • MW: 505.711 | Formula: C31H39NO3S
  • H donors: 2 H acceptors: 3 LogP: 7.58 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccccc1)cc(cc2)NCc1ccccc1
  • InChi: 1S/C31H39NO3S/c1-3-5-19-31(20-6-4-2)23-36(34,35)28-18-17-26(32-22-24-13-9-7-10-14-24)21-27(28)29(30(31)33)25-15-11-8-12-16-25/h7-18,21,29-30,32-33H,3-6,19-20,22-23H2,1-2H3/t29-,30-/m1/s1
  • InChiKey: KIEYMMCVFKRXID-LOYHVIPDSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (4R,5R)-3,3-dibutyl-1,1-dioxo-5-phenyl-7-(phenylmethylamino)-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5R)-7-(benzylamino)-3,3-dibutyl-1,1-diketo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5R)-3,3-dibutyl-1,1-dioxo-5-phenyl-7-(phenylmethylamino)-4,5-dihydro-2H-benzo[f]thiepin-4-ol
  • (4R,5R)-7-(benzylamino)-3,3-dibutyl-1,1-diketo-5-phenyl-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
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
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 japonicum IPR002657,Bile acid:sodium symporter,domain-containing 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
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
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

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
Onchocerca volvulus 0.0057 0.1377 0.1377
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis nAChR subunit 0.003 0.0198 0.0198
Brugia malayi Cation transporter family protein 0.0057 0.1377 0.1377
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0057 0.1377 0.1377
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0087 0.2743 0.2743
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.003 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Echinococcus granulosus glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Entamoeba histolytica protein kinase domain containing protein 0.0087 0.2763 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Brugia malayi Protein kinase domain containing protein 0.0087 0.2763 0.2763
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0057 0.1377 0.1377
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Onchocerca volvulus 0.003 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.003 0.0198 0.0198
Echinococcus granulosus glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis nAChR subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Echinococcus granulosus glycine receptor subunit beta 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) GABA receptor subunit 0.003 0.0198 0.0198
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0057 0.1377 0.1377
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 0.2763 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0057 0.1377 0.1377
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.3354 0.3354
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0057 0.1377 0.1377
Brugia malayi MH2 domain containing protein 0.012 0.4237 0.4237
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0057 0.1377 0.1377
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0057 0.1377 0.1377
Echinococcus granulosus nAChR subunit 0.0057 0.1377 0.1377
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.003 0.0198 0.0198
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.4237 0.4237
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) ACC-1 protein 0.0057 0.1377 0.1377
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0057 0.1377 0.1377
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0057 0.1377 0.1377
Echinococcus granulosus glycine receptor subunit beta 0.0057 0.1377 0.1377
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.4237 0.4237
Echinococcus granulosus nAChR subunit 0.003 0.0198 0.0198
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0057 0.1377 0.1377
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.003 0.0198 0.0198
Onchocerca volvulus 0.0057 0.1377 0.1377
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0057 0.1377 0.1377
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.2763 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0057 0.1377 0.1377
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0057 0.1377 0.1377
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Entamoeba histolytica protein kinase, putative 0.0087 0.2763 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0057 0.1377 0.1377
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0057 0.1377 0.1377
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.5467 0.5467
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.2763 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Entamoeba histolytica hypothetical protein 0.0087 0.2763 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 0.2763 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0057 0.1377 0.1377
Brugia malayi Cation transporter family protein 0.0057 0.1377 0.1377
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.003 0.0198 0.0198
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis dual specificity 0.0087 0.2763 0.2763
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Onchocerca volvulus 0.0057 0.1377 0.1377
Onchocerca volvulus 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Brugia malayi Cation transporter family protein 0.0057 0.1377 0.1377
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Onchocerca volvulus 0.0057 0.1377 0.1377
Echinococcus granulosus dual specificity 0.0087 0.2763 0.2763
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Loa Loa (eye worm) LGC-31 protein 0.0057 0.1377 0.1377
Schistosoma mansoni nAChR subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Loa Loa (eye worm) ACC-1 protein 0.0057 0.1377 0.1377
Onchocerca volvulus 0.0057 0.1377 0.1377
Onchocerca volvulus Putative nachr subunit 0.0057 0.1377 0.1377
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0057 0.1377 0.1377
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0057 0.1377 0.1377
Onchocerca volvulus 0.003 0.0198 0.0198
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0057 0.1377 0.1377
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.003 0.0198 0.0198
Schistosoma mansoni neurotransmitter gated ion channel 0.003 0.0198 0.0198
Onchocerca volvulus 0.0057 0.1377 0.1377
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0057 0.1377 0.1377
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0057 0.1377 0.1377
Echinococcus multilocularis glycine receptor subunit beta 0.0057 0.1377 0.1377
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.2763 0.2763
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0057 0.1377 0.1377
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 0.2763 0.2763
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0057 0.1377 0.1377
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0057 0.1377 0.1377
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.003 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0087 0.2743 0.2743
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0057 0.1377 0.1377
Entamoeba histolytica protein kinase, putative 0.0087 0.2763 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0057 0.1377 0.1377
Loa Loa (eye worm) hypothetical protein 0.0057 0.1377 0.1377

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.9 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950
IC50 (binding) = 1.9 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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