TDR Targets

Basic information

Technical information

TDR Targets ID: 824495
Name: ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-2, 3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amin o]acetate
MW: 458.527 | Formula: C23H26N2O6S
H donors: 1 H acceptors: 3 LogP: 2.6 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CNC(=O)CN1C(=O)CC(Sc2c1cccc2)c1ccc(c(c1)OC)OC
InChi: 1S/C23H26N2O6S/c1-4-31-23(28)13-24-21(26)14-25-16-7-5-6-8-19(16)32-20(12-22(25)27)15-9-10-17(29-2)18(11-15)30-3/h5-11,20H,4,12-14H2,1-3H3,(H,24,26)
InChiKey: KUKOPVLWXIUEBD-UHFFFAOYSA-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-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-1-oxoethyl]amino]acetic acid ethyl ester
2-[[2-[2-(3,4-dimethoxyphenyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]acetic acid ethyl ester
ethyl 2-[2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoylamino]ethanoate

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0122	0.1612	0.7256
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148	0.2147	0.8115
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0589	0.1996
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0865	0.3081
Loa Loa (eye worm)	phosphatidylinositol 3	0.0148	0.2147	0.2083
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0137	0.1934	0.4098
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0148	0.2147	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0589	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0838	0.0764
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0099	0.1141	0.4841
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.1069	0.3881
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0148	0.2147	0.8173
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0137	0.1934	0.7364
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0148	0.2147	0.8173
Echinococcus multilocularis	serine protein kinase ATM	0.0066	0.0439	0.0521
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0378	0.6953	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0148	0.2147	0.3007
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0054	0.0198	0.0118
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0206	0.3361	0.4774
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0171	0.2627	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0114	0.1453	0.5533
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0378	0.6953	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0206	0.3361	0.3307
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1666	0.6227
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0073	0.0589	0.1041
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0065	0.0421	0.1143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148	0.2147	0.8115
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.1453	0.5392
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0378	0.6953	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0206	0.3361	0.4774
Giardia lamblia	GTOR	0.0148	0.2147	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0119	0.1559	0.2015
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0066	0.0439	0.0521
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0066	0.0439	0.0521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.1132	0.413
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1667	0.6231
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0239	0.016
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0378	0.6953	0.6928
Entamoeba histolytica	hypothetical protein	0.0099	0.1141	0.4841
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.1933	0.7277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.1453	0.5392
Entamoeba histolytica	protein kinase rad3, putative	0.0066	0.0439	0.1237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0439	0.1407
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0171	0.2627	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.1612	0.6015
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0083	0.0802	0.3054
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0148	0.2147	0.3007
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0054	0.0198	0.0118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.1721	0.6442
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0119	0.1559	0.1491
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0148	0.2147	0.2885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.1933	0.7277
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0135	0.188	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0137	0.1934	0.2571
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0148	0.2147	0.2885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1667	0.6231
Entamoeba histolytica	hypothetical protein	0.0066	0.0439	0.1237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1667	0.6231
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0378	0.6953	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0119	0.1559	0.5807
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0439	0.1407
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0148	0.2147	0.2083
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0095	0.1051	0.4377
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0119	0.1559	0.5807
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1666	0.6227
Loa Loa (eye worm)	phosphatidylinositol 3	0.0186	0.2943	0.2886
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0086	0.0868	0.0794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.1721	0.6442
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0119	0.1559	0.2015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.1933	0.7277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1667	0.6231
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0089	0.0918	0.3291
Schistosoma mansoni	serine/threonine protein kinase	0.0524	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0171	0.2627	0.2567
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0054	0.0198	0.0461
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0054	0.0198	0.0753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.1453	0.5392
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0119	0.1559	0.6985
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0066	0.0439	0.167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.1453	0.5392
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0524	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0378	0.6953	0.6928
Echinococcus granulosus	serine protein kinase ATM	0.0066	0.0439	0.0521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.1933	0.7277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0066	0.0439	0.0357
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.0439	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0239	0.016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148	0.2147	0.8115
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0148	0.2147	0.2083
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0119	0.1559	0.5807
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0137	0.1933	0.7277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0089	0.0919	0.3292
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.0439	0.0361
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0054	0.0198	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0865	0.3081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.1666	0.6227
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0085	0.0838	0.0764
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.188	0.7066
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0066	0.0439	0.0361
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0148	0.2147	0.591
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0085	0.0838	0.1103
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0066	0.0439	0.0361
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0148	0.2147	0.591
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0054	0.0198	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0171	0.2627	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0865	0.3081
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0089	0.0918	0.3291
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0085	0.0838	0.1103
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0439	0.0361
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0148	0.2147	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0066	0.0439	0.0357

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 824495