TDR Targets

Basic information

Technical information

TDR Targets ID: 1517077
Name: N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-di hydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
MW: 449.361 | Formula: C20H21BrN2O3S
H donors: 1 H acceptors: 2 LogP: 2.91 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1CNC(=O)CCC(=O)N1CCSc2c1cccc2)Br
InChi: 1S/C20H21BrN2O3S/c1-26-17-7-6-15(21)12-14(17)13-22-19(24)8-9-20(25)23-10-11-27-18-5-3-2-4-16(18)23/h2-7,12H,8-11,13H2,1H3,(H,22,24)
InChiKey: AHXBOEPQHZWWOE-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

N-[(5-bromo-2-methoxy-phenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-butanamide
N-(5-bromo-2-methoxy-benzyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-keto-butyramide
E539-0301
NCGC00122417-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0022	0.0252	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0022	0.0252	0.0281
Echinococcus multilocularis	acetylcholinesterase	0.0131	0.8981	1
Echinococcus multilocularis	acetylcholinesterase	0.0131	0.8981	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1767	0.1967
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0252	0.0252
Echinococcus granulosus	para nitrobenzyl esterase	0.0022	0.0252	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0131	0.8981	0.8981
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0252	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0022	0.0252	0.0281
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3289	0.3289
Echinococcus granulosus	acetylcholinesterase	0.0131	0.8981	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0252	0.0281
Echinococcus granulosus	neuroligin	0.0022	0.0252	0.0281
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0022	0.0252	0.0281
Schistosoma mansoni	BC026374 protein (S09 family)	0.0022	0.0252	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Brugia malayi	Carboxylesterase family protein	0.0022	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0252	0.0281
Onchocerca volvulus		0.0022	0.0252	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1767	0.1767
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Schistosoma mansoni	gliotactin	0.0022	0.0252	0.0281
Mycobacterium ulcerans	carboxylesterase, LipT	0.0022	0.0252	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0131	0.8981	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1767	0.1767
Echinococcus multilocularis	neuroligin	0.0022	0.0252	0.0281
Loa Loa (eye worm)	acetylcholinesterase 1	0.0131	0.8981	0.8981
Brugia malayi	Carboxylesterase family protein	0.0022	0.0252	0.0252
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0022	0.0252	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3289	0.3289
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0252	0.0281
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3289	0.3289
Onchocerca volvulus		0.0022	0.0252	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0252	0.5
Brugia malayi	Carboxylesterase family protein	0.0131	0.8981	0.8981
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0022	0.0252	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Trichomonas vaginalis	spcc417.12 protein, putative	0.0022	0.0252	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0131	0.8981	1
Schistosoma mansoni	acetylcholinesterase	0.0022	0.0252	0.0281
Echinococcus granulosus	acetylcholinesterase	0.0131	0.8981	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.8981	0.8981
Brugia malayi	Carboxylesterase family protein	0.0022	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.006	0.3289	0.3289
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0022	0.0252	0.0281
Echinococcus multilocularis	carboxylesterase 5A	0.0131	0.8981	1
Onchocerca volvulus		0.0022	0.0252	0.5
Brugia malayi	hypothetical protein	0.0022	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252
Brugia malayi	Carboxylesterase family protein	0.0131	0.8981	0.8981
Echinococcus multilocularis	para nitrobenzyl esterase	0.0022	0.0252	0.0281
Loa Loa (eye worm)	carboxylesterase	0.0131	0.8981	0.8981
Brugia malayi	Carboxylesterase family protein	0.0022	0.0252	0.0252
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0022	0.0252	0.5
Onchocerca volvulus		0.0022	0.0252	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0252	0.0252

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1708039

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 1517077