TDR Targets

Basic information

Technical information

TDR Targets ID: 1622948
Name: 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[1-(1H-b enzimidazol-2-yl)-3-methylsulfanylpropyl]benz amide
MW: 515.648 | Formula: C24H29N5O4S2
H donors: 2 H acceptors: 5 LogP: 1.75 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)C(=O)C
InChi: 1S/C24H29N5O4S2/c1-17(30)28-11-13-29(14-12-28)35(32,33)19-7-5-6-18(16-19)24(31)27-22(10-15-34-2)23-25-20-8-3-4-9-21(20)26-23/h3-9,16,22H,10-15H2,1-2H3,(H,25,26)(H,27,31)
InChiKey: NUQPVEQGRIJVAN-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

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]benzamide
3-[(4-acetyl-1-piperazinyl)sulfonyl]-N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]benzamide
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]benzamide
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3-(4-ethanoylpiperazin-1-yl)sulfonyl-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Protein kinase C brain isozyme	0.0245	0.2686	0.4064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0245	0.2686	0.4064
Echinococcus multilocularis	nervana 2	0.0471	0.5868	0.888
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0471	0.5868	0.888
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0476	0.5943	0.5
Entamoeba histolytica	protein kinase, putative	0.0716	0.9334	0.909
Echinococcus granulosus	NDR protein kinase	0.0245	0.2686	0.4064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0245	0.2686	0.4064
Brugia malayi	Protein kinase domain containing protein	0.0245	0.2686	0.2686
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0245	0.2686	0.4064
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0716	0.9334	0.9334
Schistosoma mansoni	atypical protein kinase C	0.0245	0.2686	0.4064
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0245	0.2686	0.4064
Brugia malayi	hypothetical protein	0.0182	0.1797	0.1797
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0245	0.2686	0.4064
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0245	0.2686	0.2686
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Brugia malayi	Protein kinase domain containing protein	0.0245	0.2686	0.2686
Brugia malayi	Hr1 repeat family protein	0.0245	0.2686	0.2686
Echinococcus granulosus	Glutaredoxin protein 5	0.0471	0.5868	0.888
Trichomonas vaginalis	AGC family protein kinase	0.0245	0.2686	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0182	0.1797	0.1797
Echinococcus granulosus	serine/threonine protein kinase	0.0523	0.6609	1
Entamoeba histolytica	protein kinase, putative	0.0763	1	1
Brugia malayi	protein kinase C II.	0.0245	0.2686	0.2686
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Echinococcus granulosus	serine:threonine protein kinase N2	0.0245	0.2686	0.4064
Brugia malayi	p70 ribosomal S6 kinase beta	0.0716	0.9334	0.9334
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0245	0.2686	0.4064
Entamoeba histolytica	protein kinase 2, putative	0.0476	0.5943	0.4453
Echinococcus multilocularis	serine threonine protein kinase	0.0245	0.2686	0.4064
Schistosoma mansoni	serine/threonine-protein kinase	0.0523	0.6609	1
Trichomonas vaginalis	AGC family protein kinase	0.0245	0.2686	0.0101
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0523	0.6609	0.5363
Onchocerca volvulus		0.0182	0.1797	0.5
Echinococcus multilocularis	nervana 2	0.0471	0.5868	0.888
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Echinococcus multilocularis	rac serine:threonine kinase	0.0523	0.6609	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0245	0.2686	0.2686
Entamoeba histolytica	protein kinase, putative	0.0763	1	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0245	0.2686	0.4064
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0245	0.2686	0.2686
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0523	0.6609	0.5363
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0476	0.5943	0.8993
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0763	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0523	0.6609	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0245	0.2686	0.4064
Echinococcus granulosus	protein kinase c epsilon type	0.0245	0.2686	0.4064
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0245	0.2686	0.4064
Echinococcus granulosus	protein kinase C gamma type	0.0245	0.2686	0.4064
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0245	0.2686	0.4064
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0245	0.2686	0.2686
Giardia lamblia	Kinase, AGC PKA	0.0476	0.5943	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0245	0.2686	0.0101
Trypanosoma cruzi	Protein kinase B	0.0523	0.6609	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0471	0.5868	0.888
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0245	0.2686	0.4064
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0763	1	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0476	0.5943	0.5
Echinococcus granulosus	protein kinase c iota type	0.0245	0.2686	0.4064
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0476	0.5943	0.8993
Echinococcus granulosus	nervana 2	0.0471	0.5868	0.888
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2686	0.2686
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0523	0.6609	1
Schistosoma mansoni	serine/threonine kinase	0.0245	0.2686	0.4064
Echinococcus multilocularis	protein kinase c iota type	0.0245	0.2686	0.4064
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0245	0.2686	0.2686
Echinococcus granulosus	nervana 2	0.0471	0.5868	0.888
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0245	0.2686	0.2686
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0476	0.5943	0.8993
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Toxoplasma gondii	AGC kinase	0.0716	0.9334	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0763	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0293	0.3352	0.1002
Schistosoma mansoni	serine/threonine protein kinase	0.0245	0.2686	0.4064
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0471	0.5868	0.888

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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: CHEMBL1964738

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1622948