TDR Targets

Basic information

Technical information

TDR Targets ID: 980586
Name: 1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]met hyl]piperidin-4-yl]pyrrolidin-2-one
MW: 407.529 | Formula: C23H25N3O2S
H donors: 0 H acceptors: 2 LogP: 4.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(cc1)Oc1nc2c(s1)cccc2
InChi: 1S/C23H25N3O2S/c27-22-6-3-13-26(22)18-11-14-25(15-12-18)16-17-7-9-19(10-8-17)28-23-24-20-4-1-2-5-21(20)29-23/h1-2,4-5,7-10,18H,3,6,11-16H2
InChiKey: UBVVZACYWWPTID-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-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-4-piperidyl]pyrrolidin-2-one
1-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-4-piperidinyl]-2-pyrrolidinone
1-[1-[4-(1,3-benzothiazol-2-yloxy)benzyl]-4-piperidyl]-2-pyrrolidone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	leukotriene A4 hydrolase	Starlite/ChEMBL	References
Mus musculus	leukotriene A4 hydrolase	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	leukotriene A4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	Get druggable targets OG5_129538	All targets in OG5_129538
Candida albicans	leukotriene A4 hydrolase/leucyl aminopeptidase	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma japonicum	ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative	Get druggable targets OG5_129538	All targets in OG5_129538
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	leukotriene A 4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538
Echinococcus granulosus	leukotriene A 4 hydrolase	Get druggable targets OG5_129538	All targets in OG5_129538

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	leukotriene A4 hydrolase	611 aa	508 aa	22.8 %
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	leukotriene A4 hydrolase	611 aa	513 aa	24.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	aminopeptidase, putative	0.003	0.0307	0.5
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.003	0.0307	0.5
Toxoplasma gondii	aminopeptidase n, putative	0.003	0.0307	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0473	0.0473
Loa Loa (eye worm)	TATA binding protein associated factor	0.003	0.0307	0.0307
Trypanosoma brucei	aminopeptidase, putative	0.003	0.0307	0.5
Echinococcus multilocularis	aminopeptidase N	0.003	0.0307	0.0307
Brugia malayi	Peptidase family M1 containing protein	0.003	0.0307	0.0687
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0307	0.5
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0307	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0656	0.0656
Mycobacterium ulcerans	aminopeptidase N PepN	0.003	0.0307	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Loa Loa (eye worm)	hypothetical protein	0.003	0.0307	0.0307
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.003	0.0307	0.0307
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0307	0.5
Mycobacterium ulcerans	aminopeptidase N PepN	0.003	0.0307	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Loa Loa (eye worm)	hypothetical protein	0.003	0.0307	0.0307
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.003	0.0307	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0581	0.0581
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.003	0.0307	0.0307
Brugia malayi	hypothetical protein	0.0256	0.447	1
Echinococcus granulosus	aminopeptidase N	0.003	0.0307	0.0307
Brugia malayi	TATA binding protein associated factor	0.003	0.0307	0.0687
Brugia malayi	hypothetical protein	0.003	0.0307	0.0687
Trypanosoma cruzi	aminopeptidase, putative	0.003	0.0307	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0581	0.0581
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0307	0.5
Brugia malayi	hypothetical protein	0.003	0.0307	0.0687
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0307	0.5
Toxoplasma gondii	aminopeptidase N protein	0.003	0.0307	0.5
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.003	0.0307	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Onchocerca volvulus		0.003	0.0307	0.5
Brugia malayi	Peptidase family M1 containing protein	0.003	0.0307	0.0687
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0527	1
Entamoeba histolytica	aminopeptidase, putative	0.003	0.0307	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0307	0.0307
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.003	0.0307	0.0307
Loa Loa (eye worm)	aminopeptidase N	0.003	0.0307	0.0307
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0527	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.003	0.0307	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.003	0.0307	0.5
Onchocerca volvulus		0.003	0.0307	0.5
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.003	0.0307	0.5
Toxoplasma gondii	aminopeptidase N, putative	0.003	0.0307	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Onchocerca volvulus		0.003	0.0307	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.003	0.0307	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0581	0.1299
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.003	0.0307	0.0307
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0558	1	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0307	0.5
Brugia malayi	Peptidase family M1 containing protein	0.003	0.0307	0.0687
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0558	1	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.003	0.0307	0.5
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0558	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0656	0.0656
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Schistosoma mansoni	aminopeptidase A (M01 family)	0.003	0.0307	0.0307
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.003	0.0307	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0307	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0307	0.0307
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0581	0.0581
Loa Loa (eye worm)	peptidase family M1 containing protein	0.003	0.0307	0.0307
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0307	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 nM	Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay	ChEMBL.	18588282
IC50 (binding)	= 140 nM	Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay	ChEMBL.	18588282
IC50 (binding)	= 15 uM	Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane	ChEMBL.	18588282
Inhibition (functional)	= 73 %	Antiinflammatory activity against arachidonic acid-induced ear inflammation in BALB/c mouse assessed as inhibition of myeloperoxide activity at 30 mg/kg, po	ChEMBL.	18588282
Inhibition (functional)	= 86 %	Antiinflammatory activity against arachidonic acid-induced ear inflammation in BALB/c mouse assessed as inhibition of LTB4 production at 30 mg/kg, po	ChEMBL.	18588282

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: CHEMBL480130

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 980586