TDR Targets

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

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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
Loa Loa (eye worm)	hypothetical 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
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
Schistosoma japonicum	Conserved 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
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
Brugia malayi	Sodium Bile acid symporter family protein	Get druggable targets OG5_128996	All targets in OG5_128996
Onchocerca volvulus		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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

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

PubChem: 11649102

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 345147