TDR Targets

Basic information

Technical information

TDR Targets ID: 1361466
Name: 5-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethy l)-6-oxobenzo[b][1,4]benzothiazepine-3-carbox amide
MW: 484.566 | Formula: C28H24N2O4S
H donors: 1 H acceptors: 2 LogP: 4.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)CN1c2cc(ccc2Sc2c(C1=O)cccc2)C(=O)NCc1ccco1
InChi: 1S/C28H24N2O4S/c1-2-33-21-12-9-19(10-13-21)18-30-24-16-20(27(31)29-17-22-6-5-15-34-22)11-14-26(24)35-25-8-4-3-7-23(25)28(30)32/h3-16H,2,17-18H2,1H3,(H,29,31)
InChiKey: YJYBYGKOTCRJKN-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

5-[(4-ethoxyphenyl)methyl]-N-(2-furylmethyl)-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide
5-[(4-ethoxyphenyl)methyl]-N-(2-furylmethyl)-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide
5-(4-ethoxybenzyl)-N-(2-furylmethyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide
5-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide
C380-0752
NCGC00108186-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0444	0.2088
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0036	0.0444	0.1927
Schistosoma mansoni	lysyl-tRNA synthetase	0.0026	0.0243	0.0961
Echinococcus granulosus	General substrate transporter	0.0102	0.1787	0.218
Entamoeba histolytica	protein kinase, putative	0.0036	0.0444	1
Toxoplasma gondii	lysine-tRNA ligase	0.0026	0.0243	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0293	0.1375
Echinococcus multilocularis	General substrate transporter	0.0102	0.1787	0.218
Giardia lamblia	Lysyl-tRNA synthetase	0.0026	0.0243	0.5182
Brugia malayi	Bifunctional aminoacyl-tRNA synthetase	0.0036	0.0429	0.1855
Entamoeba histolytica	prolyl-tRNA synthetase, putative	0.0036	0.0429	0.9253
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0036	0.0445	0.0404
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0036	0.0445	0.0404
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0036	0.0445	0.0404
Giardia lamblia	Prolyl-tRNA synthetase	0.0036	0.0429	1
Trichomonas vaginalis	lysyl-tRNA synthetase, putative	0.0026	0.0243	0.0961
Schistosoma mansoni	serine/threonine protein kinase	0.0036	0.0444	0.1927
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Schistosoma mansoni	protein kinase	0.0036	0.0444	0.1927
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Loa Loa (eye worm)	sugar transporter	0.0119	0.2128	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0429	0.2017
Entamoeba histolytica	protein kinase, putative	0.0036	0.0444	1
Trypanosoma brucei	lysyl-tRNA synthetase, putative	0.0026	0.0243	0.395
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0091	0.006
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0091	0.006
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Brugia malayi	bifunctional aminoacyl-tRNA synthetase	0.0036	0.0429	0.1855
Mycobacterium leprae	Probable prolyl tRNA synthetase ProS	0.0036	0.0429	1
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0454	0.1973
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0091	0.0231
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.0454	0.8107
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0542	0.2549
Schistosoma mansoni	glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs)	0.0036	0.0429	0.1855
Leishmania major	glucose transporter, lmgt2	0.0037	0.0454	0.8107
Mycobacterium leprae	Possible lysyl-tRNA synthetase 2 LysX	0.0026	0.0243	0.3046
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0091	0.006
Schistosoma mansoni	hypothetical protein	0.0119	0.2128	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0932	0.4265
Trypanosoma cruzi	lysyl-tRNA synthetase, putative	0.0026	0.0243	0.395
Brugia malayi	Cam kinase protein 1	0.0036	0.0444	0.1927
Mycobacterium ulcerans	lysyl-tRNA synthetase	0.0026	0.0243	1
Echinococcus multilocularis	lysyl tRNA synthetase	0.0026	0.0243	0.0251
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.0454	0.8107
Brugia malayi	Sugar transporter family protein	0.0119	0.2128	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.0454	0.8107
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0932	0.4265
Plasmodium vivax	CDK-related protein kinase 6, putative	0.0504	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0017	0.0042	0.5
Trichomonas vaginalis	glucose transporter, putative	0.0037	0.0454	0.1973
Schistosoma mansoni	glucose transport protein	0.0119	0.2128	1
Schistosoma mansoni	protein kinase	0.0036	0.0444	0.1927
Trypanosoma cruzi	prolyl-tRNA synthetase, putative	0.0042	0.055	1
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0017	0.0042	0.0199
Echinococcus granulosus	glutamyl tRNA synthetase cytoplasmic	0.0036	0.0429	0.0483
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Schistosoma mansoni	protein kinase	0.0036	0.0444	0.1927
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Trypanosoma cruzi	prolyl-tRNA synthetase, putative	0.0042	0.055	1
Trypanosoma brucei	glucose transporter 1E	0.0037	0.0454	0.8107
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0119	0.2128	0.2607
Loa Loa (eye worm)	sugar transporter	0.0017	0.0042	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0429	0.2017
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0231
Chlamydia trachomatis	lysine--tRNA ligase	0.0026	0.0243	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Brugia malayi	lysyl-tRNA synthetase	0.0026	0.0243	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0091	0.006
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Toxoplasma gondii	cell-cycle-associated protein kinase MAPK, putative	0.0192	0.3622	0.5495
Trichomonas vaginalis	sugar transporter, putative	0.0037	0.0454	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Trichomonas vaginalis	lysyl-tRNA synthetase, putative	0.0023	0.0176	0.0641
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0091	0.0426
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.2128	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0542	0.2398
Plasmodium vivax	mitogen-activated protein kinase 2, putative	0.0192	0.3622	0.3595
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0036	0.0445	0.0617
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0017	0.0042	0.0199
Leishmania major	glucose transporter, lmgt3	0.0037	0.0454	0.8107
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Plasmodium falciparum	lysine--tRNA ligase	0.0026	0.0243	0.0201
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0036	0.0445	0.0404
Echinococcus multilocularis	calcium dependent protein kinase	0.0034	0.0398	0.0445
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.0036	0.0444	0.2088
Leishmania major	prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative	0.0042	0.055	1
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0036	0.0445	0.0404
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0091	0.006
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Plasmodium vivax	hexose transporter	0.0119	0.2128	0.2094
Toxoplasma gondii	protein kinase, putative	0.0335	0.6557	1
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.0036	0.0444	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Echinococcus multilocularis	glutamyl tRNA synthetase cytoplasmic	0.0036	0.0429	0.0483
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Trichomonas vaginalis	sugar transporter, putative	0.0037	0.0454	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Mycobacterium tuberculosis	Lysyl-tRNA synthetase 2 LysX	0.0023	0.0161	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0922	0.4334
Trichomonas vaginalis	prolyl-tRNA synthetase, putative	0.0036	0.0429	0.1855
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0932	0.4379
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0036	0.0445	0.0617
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0036	0.0444	0.0502
Plasmodium falciparum	calcium-dependent protein kinase 4	0.0036	0.0445	0.0404
Echinococcus granulosus	calcium dependent protein kinase	0.0034	0.0398	0.0445
Loa Loa (eye worm)	hypothetical protein	0.006	0.0932	0.4379
Mycobacterium ulcerans	lysyl-tRNA synthetase	0.0026	0.0243	1
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.0454	0.8107
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0036	0.0445	0.0617
Plasmodium vivax	proline--tRNA ligase, putative	0.0042	0.055	0.051
Schistosoma mansoni	lysyl-tRNA synthetase	0.0026	0.0243	0.0961
Trypanosoma brucei	glucose transporter, putative	0.0037	0.0454	0.8107
Leishmania major	protein kinase, putative	0.0036	0.0444	0.7919
Trypanosoma brucei	bifunctional aminoacyl-tRNA synthetase, putative	0.0042	0.055	1
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0036	0.0445	0.0404
Trichomonas vaginalis	glucose transporter, putative	0.0037	0.0454	0.1973
Plasmodium falciparum	mitogen-activated protein kinase 2	0.0192	0.3622	0.3595
Echinococcus granulosus	tumor protein p63	0.0408	0.8043	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0542	0.2398
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.0454	0.8107
Plasmodium falciparum	protein kinase 7	0.0335	0.6557	0.6542
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0454	0.1973
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0922	0.4219
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0036	0.0445	0.0404
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Plasmodium falciparum	hexose transporter	0.0119	0.2128	0.2094
Schistosoma mansoni	glucose transport protein	0.0119	0.2128	1
Leishmania major	prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative	0.0042	0.055	1
Trypanosoma brucei	glucose transporter 2A	0.0037	0.0454	0.8107
Toxoplasma gondii	prolyl-tRNA synthetase (ProRS)	0.0042	0.055	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0231
Schistosoma mansoni	glucose transport protein	0.0119	0.2128	1
Onchocerca volvulus		0.006	0.0922	1
Echinococcus granulosus	lysyl tRNA synthetase	0.0026	0.0243	0.0251
Leishmania major	lysyl-tRNA synthetase, putative	0.0026	0.0243	0.395
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0243	0.1141
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0231
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0037	0.0454	0.8107
Toxoplasma gondii	facilitative glucose transporter GT1	0.0119	0.2128	0.3201
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0036	0.0444	0.7919
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0091	0.0231
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0091	0.0426
Trypanosoma cruzi	hexose transporter	0.0037	0.0454	0.8107
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0036	0.0445	0.0404
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Leishmania major	glucose transporter, lmgt1	0.0037	0.0454	0.8107
Plasmodium vivax	lysine--tRNA ligase, putative	0.0026	0.0243	0.0201
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Mycobacterium tuberculosis	Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase)	0.0023	0.0161	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0042	0.0199
Trypanosoma cruzi	hexose transporter, putative	0.002	0.0113	0.1383
Echinococcus granulosus	GPCR family 2	0.0019	0.0091	0.006
Schistosoma mansoni	glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs)	0.0036	0.0429	0.1855
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0036	0.0444	0.0502
Plasmodium falciparum	proline--tRNA ligase	0.0042	0.055	0.051
Schistosoma mansoni	hypothetical protein	0.0019	0.0091	0.0231
Echinococcus multilocularis	tumor protein p63	0.0408	0.8043	1
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.0454	0.8107
Trichomonas vaginalis	CAMK family protein kinase	0.0036	0.0444	0.1927
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	0.2128	0.2607
Trichomonas vaginalis	sugar transporter, putative	0.0037	0.0454	0.1973

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL1474370

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1361466