TDR Targets

Basic information

Technical information

TDR Targets ID: 340028
Name: 2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamin o)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b ]thiepin-5-yl]anilino]acetyl]amino]acetic aci d
MW: 573.744 | Formula: C30H43N3O6S
H donors: 4 H acceptors: 6 LogP: 5.15 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1cccc(c1)NCC(=O)NCC(=O)O)cc(cc2)N(C)C
InChi: 1S/C30H43N3O6S/c1-5-7-14-30(15-8-6-2)20-40(38,39)25-13-12-23(33(3)4)17-24(25)28(29(30)37)21-10-9-11-22(16-21)31-18-26(34)32-19-27(35)36/h9-13,16-17,28-29,31,37H,5-8,14-15,18-20H2,1-4H3,(H,32,34)(H,35,36)/t28-,29-/m1/s1
InChiKey: HZTQTVJIFYEYDX-FQLXRVMXSA-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

2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]anilino]-1-oxoethyl]amino]acetic acid
2-[2-[[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenyl]amino]ethanoylamino]ethanoic acid
2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]anilino]acetyl]amino]acetic acid
2-[[2-[[3-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenyl]amino]acetyl]amino]acetic acid
2-[[2-[[3-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenyl]amino]-1-oxoethyl]amino]acetic acid
2-[[2-[[3-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenyl]amino]acetyl]amino]acetic acid
2-[2-[[3-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]phenyl]amino]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
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 mansoni	sodium-bile acid cotransporter related	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 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	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	ko:K03453 bile acid:Na+ symporter, BASS family, putative	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
Schistosoma mansoni	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1037	0.093
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Brugia malayi	GCC2 and GCC3 family protein	0.0057	0.1729	0.1729
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Trypanosoma brucei	trypanothione reductase	0.0068	0.2206	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0024	0.0272	0.5
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Brugia malayi	notch-like transmembrane receptor	0.002	0.0119	0.0119
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0024	0.0272	0.0155
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0119	0.0119
Echinococcus granulosus	thioredoxin glutathione reductase	0.0068	0.2206	0.2112
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0024	0.0272	0.0155
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	1	1
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Plasmodium vivax	glutathione reductase, putative	0.0068	0.2206	1
Toxoplasma gondii	rhoptry neck protein RON1	0.0037	0.0857	0.3537
Trichomonas vaginalis	glutathione reductase, putative	0.0024	0.0272	0.5
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0272	0.5
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0024	0.0272	0.5
Onchocerca volvulus		0.0247	1	1
Onchocerca volvulus		0.0037	0.0857	0.0747
Brugia malayi	glutathione reductase	0.0068	0.2206	0.2206
Plasmodium vivax	apical sushi protein, putative	0.0037	0.0857	0.3024
Echinococcus multilocularis	c4b binding protein beta chain	0.0037	0.0857	0.0747
Onchocerca volvulus		0.0037	0.0857	0.0747
Onchocerca volvulus		0.0037	0.0857	0.0747
Loa Loa (eye worm)	thioredoxin reductase	0.0068	0.2206	0.2112
Echinococcus granulosus	c4b binding protein beta chain	0.0037	0.0857	0.0747
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Echinococcus multilocularis	C type lectin domian containing protein	0.0037	0.0857	0.0747
Brugia malayi	Cadherin domain containing protein	0.002	0.0119	0.0119
Onchocerca volvulus		0.0037	0.0857	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0247	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1729	0.1629
Treponema pallidum	NADH oxidase	0.0024	0.0272	0.5
Plasmodium falciparum	glutathione reductase	0.0068	0.2206	1
Brugia malayi	Muscle positioning protein 4	0.002	0.0119	0.0119
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0119	0.0119
Onchocerca volvulus		0.0037	0.0857	0.0747
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Brugia malayi	Thioredoxin reductase	0.0068	0.2206	0.2206
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Schistosoma mansoni	sodium-bile acid cotransporter related	0.01	0.3607	0.353
Schistosoma mansoni	sodium-bile acid cotransporter	0.0147	0.564	0.5587
Brugia malayi	Delta serrate ligand family protein	0.002	0.0119	0.0119
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.002	0.0119	0.0119
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0024	0.0272	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0068	0.2206	1
Trichomonas vaginalis	mercuric reductase, putative	0.0024	0.0272	0.5
Onchocerca volvulus		0.0037	0.0857	0.0747
Plasmodium falciparum	apical sushi protein	0.0037	0.0857	0.3024
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0068	0.2206	0.2112
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	1	1
Onchocerca volvulus		0.0037	0.0857	0.0747
Toxoplasma gondii	thioredoxin reductase	0.0068	0.2206	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	1	1
Echinococcus granulosus	C type lectin domian containing protein	0.0037	0.0857	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Schistosoma mansoni	c4b-binding protein beta chain	0.0037	0.0857	0.0747
Toxoplasma gondii	rhoptry neck protein RON9	0.0037	0.0857	0.3537
Leishmania major	trypanothione reductase	0.0068	0.2206	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0024	0.0272	0.0155
Toxoplasma gondii	NADPH-glutathione reductase	0.0024	0.0272	0.0735
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	1	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0247	1	1
Brugia malayi	Sushi domain	0.0037	0.0857	0.0857
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0024	0.0272	1
Echinococcus multilocularis	sodium bile acid cotransporter	0.0247	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0068	0.2206	1
Onchocerca volvulus		0.0037	0.0857	0.0747
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Brugia malayi	Cadherin domain containing protein	0.002	0.0119	0.0119
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0024	0.0272	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0068	0.2206	1
Plasmodium falciparum	thioredoxin reductase	0.0068	0.2206	1
Onchocerca volvulus		0.0037	0.0857	0.0747
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0037	0.0857	0.0747
Brugia malayi	pregnancy-associated plasma protein-A	0.0037	0.0857	0.0857
Loa Loa (eye worm)	glutathione reductase	0.0068	0.2206	0.2112
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0024	0.0272	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0024	0.0272	0.5
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0247	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0119	0.0119
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Brugia malayi	EGF-like domain containing protein	0.002	0.0119	0.0119
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0024	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0857	0.0747
Onchocerca volvulus		0.0037	0.0857	0.0747
Brugia malayi	hypothetical protein	0.0037	0.0857	0.0857
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0024	0.0272	0.0735

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3 nM	In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in baby hamster cells expressing human IBAT	ChEMBL.	16134951
IC50 (binding)	= 0.3 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

PubChem: 11541489

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 340028