TDR Targets

Basic information

Technical information

TDR Targets ID: 257643
Name: 4-benzyl-1-[2-(1H-imidazol-2-ylsulfanyl)ethyl ]piperidine
MW: 301.45 | Formula: C17H23N3S
H donors: 1 H acceptors: 1 LogP: 3.64 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)CC1CCN(CC1)CCSc1ncc[nH]1
InChi: 1S/C17H23N3S/c1-2-4-15(5-3-1)14-16-6-10-20(11-7-16)12-13-21-17-18-8-9-19-17/h1-5,8-9,16H,6-7,10-14H2,(H,18,19)
InChiKey: XSQXTIBXURCUAD-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

4-benzyl-1-[2-(1H-imidazol-2-ylthio)ethyl]piperidine
1-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-4-(phenylmethyl)piperidine
1-[2-(1H-imidazol-2-ylthio)ethyl]-4-(phenylmethyl)piperidine
4-(benzyl)-1-[2-(1H-imidazol-2-ylthio)ethyl]piperidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutamate receptor, ionotropic, N-methyl D-aspartate 2B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	glutamate NMDA receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_129290	All targets in OG5_129290
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	Get druggable targets OG5_129290	All targets in OG5_129290

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
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.024	0.3627	0.6592
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0115	0.1541	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0288	0.0289
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.0695	0.1655
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Trichomonas vaginalis	glutaminase, putative	0.0266	0.4074	0.7113
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0554	0.1307
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.0695	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Trypanosoma brucei	unspecified product	0.0034	0.0181	0.26
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0115	0.1541	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0101	0.0507
Brugia malayi	Pre-SET motif family protein	0.0029	0.0105	0.02
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0101	0.0507
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0139	0.1946	0.3537
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0288	0.4148
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0618	0.9962	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0554	0.0556
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0105	0.02
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.114	0.7354
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0105	0.02
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0352	0.5501	0.5522
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0352	0.5501	0.9803
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0352	0.5501	1
Schistosoma mansoni	glutaminase	0.0266	0.4074	1
Echinococcus granulosus	dna polymerase kappa	0.004	0.0288	0.138
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0101	0.0095
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.024	0.3627	0.364
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0127	0.1752	0.3185
Treponema pallidum	penicillin-binding protein (pbp-1)	0.062	1	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.0695	0.4178
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0974	0.2345
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0222	0.333	0.6054
Loa Loa (eye worm)	hypothetical protein	0.003	0.0125	0.025
Chlamydia trachomatis	transglycolase/transpeptidase	0.0349	0.5464	0.5464
Onchocerca volvulus		0.0231	0.348	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.3011	0.7374
Plasmodium vivax	SET domain protein, putative	0.0029	0.0105	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0695	1
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0101	0.019
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0242	0.106
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.5611	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0222	0.333	0.5935
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.348	0.5995
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0	0.5
Echinococcus multilocularis	dna polymerase kappa	0.004	0.0288	0.1739
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0554	0.3491
Brugia malayi	glutaminase DH11.1	0.0266	0.4074	1
Schistosoma mansoni	lipoxygenase	0.0115	0.1541	0.3745
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0105	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0125	0.1806
Echinococcus granulosus	L aminoadipate semialdehyde	0.0081	0.0974	0.6098
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.4382	1
Brugia malayi	polk-prov protein	0.003	0.0125	0.025
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0554	0.7972
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0554	0.3208
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0695	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0081	0.0974	0.2345
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0105	0.0123
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.0695	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0105	0.0534
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0101	0.0095
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.0695	0.1585
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0139	0.1946	0.3468
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0101	0.0095
Loa Loa (eye worm)	glutaminase 2	0.0266	0.4074	1
Mycobacterium ulcerans	glutaminase	0.0266	0.4074	0.409
Treponema pallidum	fructose-bisphosphate aldolase	0.0285	0.4382	0.4382
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.0695	0.442
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0358	0.5611	0.5611
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0554	0.1007
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0119	0.1604	0.2915
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0101	0.0507
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.0288	0.0289
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0285	0.4382	1
Onchocerca volvulus		0.0081	0.0974	0.2574
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0127	0.1752	0.3122
Brugia malayi	Pre-SET motif family protein	0.0203	0.3011	0.7374
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0101	0.0507
Giardia lamblia	Fructose-bisphosphate aldolase	0.0285	0.4382	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0491	0.1152
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0618	0.9962	0.9962
Trypanosoma brucei	DNA polymerase IV, putative	0.0034	0.0181	0.26
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0125	0.1806
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0127	0.1752	0.1759
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0101	0.0095
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0554	0.0556
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.114	0.2754
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0358	0.5611	1
Loa Loa (eye worm)	glutaminase	0.0266	0.4074	1
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0242	0.1432
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0554	0.1307
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0105	0.0534
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0358	0.5611	0.5632
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0288	0.4148
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0081	0.0974	0.2345
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.024	0.3627	0.6463
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0105	0.02
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.062	1	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0081	0.0974	0.6261
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0105	0.02
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0285	0.4382	0.7691
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.114	0.7239
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0139	0.1946	0.1953
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.0695	0.1655
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0101	0.0095
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0105	0.02
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0101	0.0507
Schistosoma mansoni	lipoxygenase	0.008	0.0963	0.2317
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0288	0.4148
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.0695	0.1655

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.07 uM	Antagonistic activity against NR1A/2B receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	= 0.07 uM	Antagonistic activity against NR1A/2B receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2A receptors in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2C receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2A receptors in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2C receptor in frog oocytes	ChEMBL.	10741546

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: CHEMBL147355
PubChem: 9972103

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 257643