TDR Targets

Basic information

Technical information

TDR Targets ID: 1296078
Name: 1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-phenylet hyl)piperidine-3-carboxamide
MW: 432.533 | Formula: C22H28N2O5S
H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)S(=O)(=O)N1CCCC(C1)C(=O)NCCc1ccccc1)OC
InChi: 1S/C22H28N2O5S/c1-28-19-10-11-20(29-2)21(15-19)30(26,27)24-14-6-9-18(16-24)22(25)23-13-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,18H,6,9,12-14,16H2,1-2H3,(H,23,25)
InChiKey: WRLWQCWEGJLVRV-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

1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-phenylethyl)-3-piperidinecarboxamide
1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-phenylethyl)nipecotamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	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
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
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0188	0.4833	0.5121
Loa Loa (eye worm)	hypothetical protein	0.0184	0.4739	0.5452
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0782	0.09
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0065	0.0065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0065	0.0074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1172	0.1172
Brugia malayi	beta-lactamase	0.0039	0.0782	0.09
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0782	0.09
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0188	0.4833	0.5121
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0065	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0065	0.0065
Trichomonas vaginalis	CMGC family protein kinase	0.033	0.8693	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0042	0.0873	0.0115
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0042	0.0873	0.0115
Onchocerca volvulus		0.0039	0.0782	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0065	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.033	0.8693	0.8693
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.0873	0.0115
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0065	0.0065
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0065	0.0065
Leishmania major	protein kinase, putative	0.033	0.8693	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0065	0.0065
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.1172	0.1348
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0782	0.0782
Echinococcus granulosus	hypothetical protein	0.0326	0.8599	0.8599
Entamoeba histolytica	protein kinase, putative	0.0188	0.4833	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0065	0.0065
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0065	0.0065
Onchocerca volvulus		0.0039	0.0782	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0065	0.0074
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0065	0.0065
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0065	0.0074
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0065	0.0065
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.0873	0.0115
Schistosoma mansoni	serine/threonine protein kinase	0.033	0.8693	0.8693
Echinococcus multilocularis	dual specificity	0.0188	0.4833	0.4833
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.3649	0.4198
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0042	0.0873	0.0873
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0065	0.0074
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.033	0.8693	1
Schistosoma mansoni	ap endonuclease	0.0042	0.0873	0.0873
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0065	0.0074
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0065	0.0065
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0065	0.0065
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0188	0.4833	0.5121
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0065	0.0065
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0782	0.5
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0065	0.0074
Schistosoma mansoni	coup transcription factor	0.0012	0.0065	0.0065
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0042	0.0873	0.016
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Brugia malayi	beta-lactamase family protein	0.0039	0.0782	0.09
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0188	0.4833	0.556
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.033	0.8693	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0042	0.0873	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0065	0.0065
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.1172	0.1348
Brugia malayi	ecdysteroid receptor	0.0012	0.0065	0.0074
Brugia malayi	MH2 domain containing protein	0.0144	0.3649	0.4198
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0065	0.0065
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0065	0.0065
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0042	0.0873	0.1004
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0065	0.0065
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.033	0.8693	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.033	0.8693	0.8693
Plasmodium vivax	serine/threonine kinase-1, putative	0.033	0.8693	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0065	0.0065
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0782	0.09
Brugia malayi	Protein kinase domain containing protein	0.0188	0.4833	0.556
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0065	0.0074
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0188	0.4833	0.5121
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0065	0.0065
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.033	0.8693	1
Entamoeba histolytica	protein kinase, putative	0.0188	0.4833	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.3649	0.4198
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0065	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0042	0.0873	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0065	0.0074
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0065	0.0065
Schistosoma mansoni	ap endonuclease	0.0042	0.0873	0.0873
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0065	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.4833	0.4833
Entamoeba histolytica	protein kinase domain containing protein	0.0188	0.4833	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1172	0.1172
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0065	0.0074
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1172	0.1172
Onchocerca volvulus		0.0039	0.0782	1
Leishmania major	protein kinase, putative	0.033	0.8693	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0782	0.0782
Loa Loa (eye worm)	hypothetical protein	0.0326	0.8599	0.9892
Loa Loa (eye worm)	hypothetical protein	0.0184	0.4739	0.5452
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0065	0.0074
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.0873	0.0115
Brugia malayi	beta-lactamase family protein	0.0039	0.0782	0.09
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0065	0.0065
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.033	0.8693	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.1172	0.1172
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0065	0.0065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1172	0.1172
Brugia malayi	Protein kinase domain containing protein	0.033	0.8693	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0065	0.0065
Plasmodium falciparum	protein serine/threonine kinase-1	0.033	0.8693	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0042	0.0873	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0065	0.0074
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0782	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0247	0.6434	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0065	0.0074
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0065	0.0065
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0065	0.0074
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0042	0.0873	0.0115
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0065	0.0074
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0065	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0042	0.0873	0.0873
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0065	0.0065
Brugia malayi	steroid hormone receptor	0.0012	0.0065	0.0074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.1172	0.1172
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0065	0.0074
Entamoeba histolytica	hypothetical protein	0.0188	0.4833	1
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.033	0.8693	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0065	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0782	0.09
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0065	0.0074
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0782	0.0782
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0065	0.0065
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0782	0.0782
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0065	0.0074
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.033	0.8693	1
Brugia malayi	nuclear hormone receptor	0.0012	0.0065	0.0074
Giardia lamblia	Kinase, CMGC CLK	0.033	0.8693	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0065	0.0074
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.1172	0.1172
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0065	0.0065
Brugia malayi	exodeoxyribonuclease III family protein	0.0042	0.0873	0.1004
Toxoplasma gondii	exonuclease III APE	0.0042	0.0873	0.0115
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.033	0.8693	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0065	0.0074
Echinococcus granulosus	dual specificity	0.0188	0.4833	0.4833
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0042	0.0873	0.0115
Echinococcus multilocularis	dual specificity protein kinase clk2	0.033	0.8693	0.8693
Echinococcus multilocularis		0.0326	0.8599	0.8599
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0065	0.0074
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0065	0.0065

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 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)	= 63.0957 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1411822

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 1296078