TDR Targets

Basic information

Technical information

TDR Targets ID: 376276
Name: N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2, 1,3-benzothiadiazole-7-sulfonamide
MW: 528.387 | Formula: C18H17IN4O3S2
H donors: 1 H acceptors: 5 LogP: 3.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Ic1ccc(c(c1)NS(=O)(=O)c1cccc2c1nsn2)C(=O)N1CCCCC1
InChi: 1S/C18H17IN4O3S2/c19-12-7-8-13(18(24)23-9-2-1-3-10-23)15(11-12)22-28(25,26)16-6-4-5-14-17(16)21-27-20-14/h4-8,11,22H,1-3,9-10H2
InChiKey: ZPRPDTCRKGMKCU-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-iodo-2-[oxo(1-piperidyl)methyl]phenyl]-2,1,3-benzothiadiazole-7-sulfonamide
N-(5-iodo-2-piperidin-1-ylcarbonyl-phenyl)-2,1,3-benzothiadiazole-7-sulfonamide
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]piazthiole-4-sulfonamide
N-[5-iodo-2-[oxo-(1-piperidyl)methyl]phenyl]-2,1,3-benzothiadiazole-7-sulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cholecystokinin B receptor	Starlite/ChEMBL	References
Homo sapiens	cholecystokinin A receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882
Brugia malayi	sulfakinin receptor protein	Get druggable targets OG5_132882	All targets in OG5_132882
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132882	All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	rhodopsin orphan GPCR	cholecystokinin A receptor	428 aa	373 aa	19.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0149	0.005	0.1155
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0266	0.0432	0.0312
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0237	0.0337	0.0337
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0058	0.134
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0266	0.0432	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0266	0.0432	1
Giardia lamblia	GTOR	0.0266	0.0432	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0266	0.0432	0.1344
Loa Loa (eye worm)	hypothetical protein	0.0261	0.0416	0.9631
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.849
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.0374	0.866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0403	0.9329
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0403	0.9329
Brugia malayi	sulfakinin receptor protein	0.0261	0.0416	0.9631
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0255	0.0395	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0337	0.7819
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0266	0.0432	0.0312
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0257	0.0403	0.0216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.8488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.0065	0.151
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0403	0.9329
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0237	0.0337	0.1051
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0266	0.0432	0.0432
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0149	0.005	0.1261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0058	0.134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0266	0.0432	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0266	0.0432	0.1344
Trypanosoma cruzi	hypothetical protein, conserved	0.1118	0.3211	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0058	0.134
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3199	1	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.005	0.1155
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0237	0.0337	0.7819
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0237	0.0337	0.1051
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0266	0.0432	1
Leishmania major	hypothetical protein, conserved	0.1163	0.3359	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0337	0.7819
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0115	0.2665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0403	0.9329
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0266	0.0432	0.0432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0163	0.0094	0.2181
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0237	0.0337	0.0337
Loa Loa (eye worm)	phosphatidylinositol 3	0.0237	0.0337	0.7819
Brugia malayi	hypothetical protein	0.0261	0.0416	0.9631
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0257	0.0403	0.9331
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.849
Trypanosoma cruzi	target of rapamycin kinase 3	0.0257	0.0403	0.1254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0337	0.7819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.8488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0248	0.0374	0.866
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0158	0.0079	0.1827
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.849
Loa Loa (eye worm)	phosphatidylinositol 3	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0403	0.9329
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0266	0.0432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0246	0.0366	0.8488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0255	0.0395	0.9159

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.3	Displacement of [125I]CCK-8S from human CCK2R	ChEMBL.	17034143
Ki (binding)	< -5	Displacement of [125I]CCK-8S from human CCK1R	ChEMBL.	17034143
Ki (binding)	> 10 uM	Displacement of [125I]CCK-8S from human CCK1R	ChEMBL.	17034143
Ki (binding)	> 10 uM	Displacement of [125I]CCK-8S from human CCK1R	ChEMBL.	17034143
Log Ki (binding)	< 5	Displacement of [125I]CCK-8S from human CCK1R	ChEMBL.	17034143
Log Ki (binding)	= 8.3	Displacement of [125I]CCK-8S from human CCK2R	ChEMBL.	17034143

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: CHEMBL384097
PubChem: 11353036

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 376276