TDR Targets

Basic information

Technical information

TDR Targets ID: 1580999
Name: N-ethyl-4-methyl-N-(phenylmethyl)-3-piperidin -1-ylsulfonylbenzamide
MW: 400.534 | Formula: C22H28N2O3S
H donors: 0 H acceptors: 3 LogP: 3.6 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)C)Cc1ccccc1
InChi: 1S/C22H28N2O3S/c1-3-23(17-19-10-6-4-7-11-19)22(25)20-13-12-18(2)21(16-20)28(26,27)24-14-8-5-9-15-24/h4,6-7,10-13,16H,3,5,8-9,14-15,17H2,1-2H3
InChiKey: SIEBHKGGXNECBJ-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-ethyl-4-methyl-N-(phenylmethyl)-3-(1-piperidylsulfonyl)benzamide
N-(benzyl)-N-ethyl-4-methyl-3-piperidinosulfonyl-benzamide
N-ethyl-4-methyl-N-(phenylmethyl)-3-piperidin-1-ylsulfonyl-benzamide
ZINC07813911
T5505366

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
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
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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 multilocularis	guanine nucleotide binding protein G(s) 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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.103	0.5698	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0028	0.0028
Echinococcus granulosus	cathepsin l1	0.0026	0.0028	0.0026
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0066	0.025	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0205	0.0205
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.022	0.0192
Echinococcus granulosus	SAM and MBT domain containing protein	0.0058	0.0205	0.0338
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Brugia malayi	Bromodomain containing protein	0.0091	0.0391	0.0364
Brugia malayi	Choline O-acetyltransferase	0.0213	0.1082	0.1057
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0362	0.0362
Onchocerca volvulus		0.0058	0.0205	0.1679
Schistosoma mansoni	choline o-acyltransferase	0.0213	0.1082	0.5793
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0058	0.0205	0.0338
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0213	0.1082	0.1859
Loa Loa (eye worm)	choline O-acetyltransferase	0.0213	0.1082	0.1082
Echinococcus multilocularis	choline O acetyltransferase	0.0213	0.1082	0.188
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0213	0.1082	0.6615
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0058	0.0205	0.1679
Loa Loa (eye worm)	hypothetical protein	0.1791	1	1
Loa Loa (eye worm)	MBCTL1	0.0066	0.025	0.025
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0192	0.0314
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0213	0.1082	0.1859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus granulosus	polycomb protein SCMH1	0.0058	0.0205	0.0338
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0033	0.011
Onchocerca volvulus		0.0213	0.1082	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0028	0.0026
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0192	0.0164
Echinococcus multilocularis	polycomb protein SCMH1	0.0058	0.0205	0.0338
Leishmania major	carnitine/choline acetyltransferase, putative	0.0213	0.1082	0.1859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0028	0.0026
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.022	0.022
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.103	0.5698	1
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0308	0.1621	0.281
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.103	0.5698	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0227	0.1162	0.2021
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0.0028	0.5
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0308	0.1621	0.2829
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0028	0.0026
Loa Loa (eye worm)	mbt repeat family protein	0.0058	0.0205	0.0205
Brugia malayi	Bromodomain containing protein	0.0046	0.0141	0.0113
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.1082	0.1859
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0213	0.1082	0.6615
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.103	0.5698	1
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0213	0.1082	0.1859
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.103	0.5698	1
Loa Loa (eye worm)	hypothetical protein	0.0213	0.1082	0.1082
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0125	0.0196
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.1082	0.1859
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.0213	0.1082	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0157	0.0157
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.022	0.022
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0192	0.0314
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0287	0.0482
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0125	0.0196
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0213	0.1082	0.1057
Echinococcus granulosus	choline O acetyltransferase	0.0213	0.1082	0.188
Onchocerca volvulus		0.0213	0.1082	1
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0308	0.1621	0.1598
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0028	0.0028
Brugia malayi	PHD-finger family protein	0.003	0.0049	0.0021
Schistosoma mansoni	choline o-acyltransferase	0.0213	0.1082	0.5793
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0066	0.025	0.0417
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0968
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0.0028	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0033	0.0036
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.1082	0.1859
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0308	0.1621	1
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Leishmania major	carnitine palmitoyltransferase-like protein	0.0308	0.1621	0.281
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Plasmodium vivax	vivapain-2	0.0026	0.0028	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0028	0.0028
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0968
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0213	0.1082	0.1082
Echinococcus granulosus	histone acetyltransferase MYST2	0.0066	0.025	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0052	0.017	0.017
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0213	0.1082	0.6615
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.0028	0.0026
Toxoplasma gondii	cathepsin CPL	0.0026	0.0028	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0066	0.025	0.0417
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Brugia malayi	mbt repeat family protein	0.0058	0.0205	0.0177
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.0028	0.0026
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0033	0.0036
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0308	0.1621	0.1621
Onchocerca volvulus		0.0213	0.1082	1
Loa Loa (eye worm)	ctsf protein	0.0026	0.0028	0.0028
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.1082	0.1859
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.022	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0141	0.0141
Schistosoma mansoni	hypothetical protein	0.0041	0.0112	0.0536
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0308	0.1621	0.2829
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0192	0.0192
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0205	0.104
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0028	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0066	0.025	0.1284
Trypanosoma cruzi	hypothetical protein, conserved	0.0213	0.1082	0.1859
Echinococcus multilocularis	cysteine protease	0.0026	0.0028	0.0026
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0028	0.0081
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0287	0.0482
Loa Loa (eye worm)	cysteine protease	0.0026	0.0028	0.0028
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0227	0.1162	0.2021
Trypanosoma brucei	hypothetical protein, conserved	0.0213	0.1082	0.6615
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0112	0.0084
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0192	0.0968
Plasmodium vivax	vivapain-2	0.0026	0.0028	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0028	0.0026
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0028	0.0081
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0028	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0058	0.0205	0.104
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Onchocerca volvulus		0.0213	0.1082	1
Brugia malayi	mbt repeat family protein	0.0058	0.0205	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0112	0.0112
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.002	0.002
Echinococcus multilocularis	cysteine protease	0.0026	0.0028	0.0026
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0192	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0066	0.025	0.025
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0028	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0.0028	0.5
Schistosoma mansoni	hypothetical protein	0.035	0.1858	1
Brugia malayi	Choline O-acetyltransferase	0.0213	0.1082	0.1057
Loa Loa (eye worm)	fibroinase	0.0026	0.0028	0.0028
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0066	0.025	0.0417
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0058	0.0205	0.104
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0311	0.1616
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0028	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0028	0.5
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0213	0.1082	0.1859
Schistosoma mansoni	hypothetical protein	0.0025	0.002	0.0039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0192	0.0314

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 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
Potency (functional)	18.526 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)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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: CHEMBL1890746

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 1580999