TDR Targets

Basic information

Technical information

TDR Targets ID: 1571597
Name: N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]th iophene-2-carboxamide
MW: 379.497 | Formula: C17H21N3O3S2
H donors: 1 H acceptors: 3 LogP: 2.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccs1)NCCS(=O)(=O)N1CCN(CC1)c1ccccc1
InChi: 1S/C17H21N3O3S2/c21-17(16-7-4-13-24-16)18-8-14-25(22,23)20-11-9-19(10-12-20)15-5-2-1-3-6-15/h1-7,13H,8-12,14H2,(H,18,21)
InChiKey: ZQHWBKCCXYBDGK-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-[(4-phenyl-1-piperazinyl)sulfonyl]ethyl]-2-thiophenecarboxamide
ZINC04323200

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 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
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 granulosus	guanine nucleotide binding protein Gs subunit	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 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	geminin	0.0205	0.7157	0.7157
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1412	0.1412
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0652	0.0814
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1412	0.1412
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0652	0.0814
Schistosoma mansoni	enhancer of zeste ezh	0.0279	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0652	0.0652
Echinococcus granulosus	geminin	0.0205	0.7157	0.7157
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.0279	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0652	0.0652
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0	0.5
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0652	0.0652
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0652	0.0814
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0652	1
Loa Loa (eye worm)	SET domain-containing protein	0.0279	1	1
Brugia malayi	beta-lactamase	0.0035	0.0652	0.0652
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0652	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.8005	1
Mycobacterium ulcerans	lipase LipD	0.0035	0.0652	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0652	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0652	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1412	0.1412
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0652	0.0814
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1412	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0652	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0652	0.0814
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0652	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0652	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0652	0.0814
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1412	0.1412
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0652	0.0814
Schistosoma mansoni	hypothetical protein	0.0205	0.7157	0.7157
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0652	0.0814
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0652	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1412	0.1412
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0652	0.0652
Toxoplasma gondii	ABC1 family protein	0.0035	0.0652	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0652	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0652	1
Schistosoma mansoni	hypothetical protein	0.0205	0.7157	0.7157
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0652	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0652	0.0652
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.0279	1	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0652	0.0814
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0	0.5
Onchocerca volvulus		0.0035	0.0652	0.5
Onchocerca volvulus		0.0035	0.0652	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0652	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0652	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Leishmania major	hypothetical protein, conserved	0.0035	0.0652	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0652	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1412	0.1412
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0652	0.0652
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0652	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0652	0.0652
Brugia malayi	beta-lactamase family protein	0.0035	0.0652	0.0652
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0652	0.0814
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1412	0.1412
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0652	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0652	0.0652
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0652	0.0652
Onchocerca volvulus		0.0035	0.0652	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1412	0.1412

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1836 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.8184 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1898752

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1571597