TDR Targets

Basic information

Technical information

TDR Targets ID: 1375160
Name: N-[2-(azepan-1-yl)ethyl]-2-(2,1,3-benzothiadi azol-7-ylsulfonyl-methylamino)acetamide
MW: 411.542 | Formula: C17H25N5O3S2
H donors: 1 H acceptors: 5 LogP: 1.53 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(S(=O)(=O)c1cccc2c1nsn2)CC(=O)NCCN1CCCCCC1
InChi: 1S/C17H25N5O3S2/c1-21(13-16(23)18-9-12-22-10-4-2-3-5-11-22)27(24,25)15-8-6-7-14-17(15)20-26-19-14/h6-8H,2-5,9-13H2,1H3,(H,18,23)
InChiKey: QLWVFJKIVPQKKM-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-[2-(azepan-1-yl)ethyl]-2-(2,1,3-benzothiadiazol-7-ylsulfonyl-methyl-amino)acetamide
N-[2-(1-azepanyl)ethyl]-2-(2,1,3-benzothiadiazol-7-ylsulfonyl-methylamino)acetamide
N-[2-(azepan-1-yl)ethyl]-2-(methyl-piazthiol-4-ylsulfonyl-amino)acetamide
N-[2-(azepan-1-yl)ethyl]-2-(2,1,3-benzothiadiazol-7-ylsulfonyl-methyl-amino)ethanamide
MLS000045393
N~1~-(2-azepan-1-ylethyl)-N~2~-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N~2~-methylglycinamide
SMR000027172

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

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
Echinococcus granulosus	muscleblind protein	0.018	0.0405	1
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.015	0.0326	1
Onchocerca volvulus		0.3899	1	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.018	0.0405	0.0405
Giardia lamblia	Ribokinase	0.015	0.0326	1
Schistosoma mansoni	adenosine kinase	0.015	0.0326	1
Trichomonas vaginalis	ribokinase, putative	0.015	0.0326	1
Trichomonas vaginalis	conserved hypothetical protein	0.015	0.0326	1
Trichomonas vaginalis	ribokinase, putative	0.015	0.0326	1
Entamoeba histolytica	ribokinase, putative	0.015	0.0326	1
Trypanosoma brucei	adenosine kinase, putative	0.015	0.0326	1
Leishmania major	tagatose-6-phosphate kinase-like protein	0.015	0.0326	1
Echinococcus multilocularis	muscleblind protein	0.018	0.0405	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.015	0.0326	0.8034
Loa Loa (eye worm)	hypothetical protein	0.015	0.0326	0.0326
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.015	0.0326	0.8034
Echinococcus granulosus	adenosine kinase	0.015	0.0326	0.8034
Echinococcus granulosus	ribokinase	0.015	0.0326	0.8034
Leishmania major	tagatose-6-phosphate kinase-like protein	0.015	0.0326	1
Mycobacterium tuberculosis	Adenosine kinase	0.015	0.0326	1
Trypanosoma cruzi	adenosine kinase, putative	0.015	0.0326	1
Loa Loa (eye worm)	hypothetical protein	0.3899	1	1
Leishmania major	adenosine kinase-like protein	0.015	0.0326	1
Brugia malayi	Muscleblind-like protein	0.018	0.0405	0.0405
Trypanosoma brucei	ribokinase, putative	0.015	0.0326	1
Leishmania major	adenosine kinase, putative	0.015	0.0326	1
Leishmania major	adenosine kinase-like protein	0.015	0.0326	1
Brugia malayi	Adenosine kinase-like	0.015	0.0326	0.0326
Mycobacterium ulcerans	fructokinase, PfkB	0.015	0.0326	1
Mycobacterium leprae	Probable adenosine kinase adk	0.015	0.0326	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.015	0.0326	1
Entamoeba histolytica	kinase, PfkB family	0.015	0.0326	1
Leishmania major	putative PfkB family sugar kinase	0.015	0.0326	1
Mycobacterium tuberculosis	Ribokinase RbsK	0.015	0.0326	1
Trypanosoma brucei	adenosine kinase, putative	0.015	0.0326	1
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.015	0.0326	1
Schistosoma mansoni	adenosine kinase	0.015	0.0326	1
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.015	0.0326	1
Entamoeba histolytica	fructokinase, putative	0.015	0.0326	1
Trypanosoma cruzi	adenosine kinase, putative	0.015	0.0326	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.0326	0.0326
Toxoplasma gondii	kinase, pfkB family protein	0.015	0.0326	0.5
Trypanosoma cruzi	ribokinase, putative	0.015	0.0326	1
Trichomonas vaginalis	ribokinase, putative	0.015	0.0326	1
Echinococcus multilocularis	adenosine kinase	0.015	0.0326	0.8034
Echinococcus multilocularis	muscleblind protein 1	0.018	0.0405	1
Trypanosoma brucei	ribokinase, putative	0.015	0.0326	1
Echinococcus multilocularis	ribokinase	0.015	0.0326	0.8034
Toxoplasma gondii	kinase, pfkB family protein	0.015	0.0326	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.015	0.0326	1
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.015	0.0326	1
Brugia malayi	Ribokinase	0.015	0.0326	0.0326
Leishmania major	ribokinase, putative	0.015	0.0326	1
Schistosoma mansoni	ribokinase	0.015	0.0326	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.9433 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (binding)	19.9526 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	84.9214 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: CHEMBL1506946

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 1375160