TDR Targets

Basic information

Technical information

TDR Targets ID: 148499
Name: N-methyl-N-[4-(4-phenylpiperidin-1-yl)-2-thio phen-3-ylbutyl]benzenesulfonamide
MW: 468.674 | Formula: C26H32N2O2S2
H donors: 0 H acceptors: 2 LogP: 5.13 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CN(S(=O)(=O)c1ccccc1)CC(c1ccsc1)CCN1CCC(CC1)c1ccccc1
InChi: 1S/C26H32N2O2S2/c1-27(32(29,30)26-10-6-3-7-11-26)20-24(25-15-19-31-21-25)14-18-28-16-12-23(13-17-28)22-8-4-2-5-9-22/h2-11,15,19,21,23-24H,12-14,16-18,20H2,1H3
InChiKey: XWXQHDZLNCSLKP-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-methyl-N-[4-(4-phenyl-1-piperidyl)-2-(3-thienyl)butyl]benzenesulfonamide
N-methyl-N-[4-(4-phenyl-1-piperidinyl)-2-(3-thienyl)butyl]benzenesulfonamide
N-methyl-N-[4-(4-phenylpiperidin-1-yl)-2-thiophen-3-yl-butyl]benzenesulfonamide
N-methyl-N-[4-(4-phenylpiperidino)-2-(3-thienyl)butyl]benzenesulfonamide
AIDS-094876
AIDS094876
Methyl[4-(4-phenylpiperidyl)-2-(3-thienyl)butyl](phenylsulfonyl)amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0068	0.0101	0.0457
Trypanosoma brucei	aminopeptidase, putative	0.0068	0.0101	0.0457
Entamoeba histolytica	aminopeptidase, putative	0.0194	0.2209	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0068	0.0101	0.0457
Onchocerca volvulus		0.0194	0.2209	0.2129
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0068	0.0101	1
Toxoplasma gondii	aminopeptidase n, putative	0.0068	0.0101	1
Onchocerca volvulus		0.0659	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1066	0.1203
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0068	0.0101	0.0457
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0068	0.0101	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0126	0.1066	0.1066
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0068	0.0101	0.0457
Trypanosoma cruzi	aminopeptidase, putative	0.0194	0.2209	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0194	0.2209	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Loa Loa (eye worm)	hypothetical protein	0.0465	0.675	0.7621
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Toxoplasma gondii	aminopeptidase N protein	0.0068	0.0101	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0068	0.0101	0.0101
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0068	0.0101	0.0457
Trypanosoma cruzi	aminopeptidase, putative	0.0068	0.0101	0.0457
Brugia malayi	hypothetical protein	0.0068	0.0101	0.0101
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0068	0.0101	0.0457
Trypanosoma brucei	Aminopeptidase M1, putative	0.0194	0.2209	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0194	0.2209	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Brugia malayi	Peptidase family M1 containing protein	0.0068	0.0101	0.0101
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0194	0.2209	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0194	0.2209	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0068	0.0101	0.0114
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0068	0.0101	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0068	0.0101	0.0457
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0533	0.7892	0.8911
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0126	0.1066	0.4826
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1066	0.1203
Loa Loa (eye worm)	TATA binding protein associated factor	0.0068	0.0101	0.0114
Toxoplasma gondii	aminopeptidase N, putative	0.0068	0.0101	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0068	0.0101	0.0101
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0194	0.2209	1
Brugia malayi	Peptidase family M1 containing protein	0.0194	0.2209	0.2209
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0126	0.1066	0.4826
Echinococcus multilocularis	aminopeptidase N	0.0659	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0101	0.0114
Echinococcus granulosus	aminopeptidase N	0.0659	1	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0194	0.2209	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0068	0.0101	0.0457
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0068	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.059	0.8857	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0194	0.2209	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0194	0.2209	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0101	0.0114
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0194	0.2209	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0194	0.2209	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0068	0.0101	0.0457
Loa Loa (eye worm)	aminopeptidase N	0.0194	0.2209	0.2493
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0194	0.2209	0.2209
Brugia malayi	TATA binding protein associated factor	0.0068	0.0101	0.0101
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0194	0.2209	1
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0068	0.0101	0.0101
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0068	0.0101	0.0457
Giardia lamblia	Histone deacetylase	0.0062	0	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0101	0.0114
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0068	0.0101	1
Brugia malayi	hypothetical protein	0.0194	0.2209	0.2209
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0194	0.2209	0.2209

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 nM	Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.	ChEMBL.	11206474
IC50 (binding)	= 100 nM	Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.	ChEMBL.	11206474

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

PubChem: 479877

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 148499