TDR Targets

Basic information

Technical information

TDR Targets ID: 1327534
Name: N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopi perazin-2-yl]-N-(oxan-4-yl)acetamide
MW: 395.495 | Formula: C23H29N3O3
H donors: 1 H acceptors: 2 LogP: 2 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccc2c(c1)cccc2
InChi: 1S/C23H29N3O3/c1-25(20-8-12-29-13-9-20)22(27)15-21-23(28)24-10-11-26(21)16-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20-21H,8-13,15-16H2,1H3,(H,24,28)
InChiKey: NNGSDVQEZOQMPK-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-2-[1-(2-naphthylmethyl)-3-oxo-piperazin-2-yl]-N-tetrahydropyran-4-yl-acetamide
N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(4-tetrahydropyranyl)acetamide
2-[3-keto-1-(2-naphthylmethyl)piperazin-2-yl]-N-methyl-N-tetrahydropyran-4-yl-acetamide
N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxo-piperazin-2-yl]-N-(oxan-4-yl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references
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
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
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 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0323	0.0792	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0323	0.0792	1
Schistosoma mansoni	hypothetical protein	0.0308	0.0738	0.2052
Echinococcus multilocularis	tar DNA binding protein	0.1104	0.3598	1
Brugia malayi	MH1 domain containing protein	0.0157	0.0195	0.0033
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0323	0.0792	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0323	0.0792	1
Brugia malayi	MH1 domain containing protein	0.0157	0.0195	0.0033
Schistosoma mansoni	Smad4	0.0157	0.0195	0.0543
Schistosoma mansoni	tar DNA-binding protein	0.1104	0.3598	1
Loa Loa (eye worm)	TAR-binding protein	0.1104	0.3598	0.347
Echinococcus multilocularis	smad	0.0157	0.0195	0.0543
Schistosoma mansoni	hypothetical protein	0.0308	0.0738	0.2052
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0308	0.0738	0.2052
Echinococcus multilocularis	Smad4	0.0157	0.0195	0.0543
Loa Loa (eye worm)	MH2 domain-containing protein	0.2307	0.7921	0.788
Brugia malayi	MH2 domain containing protein	0.0157	0.0195	0.0033
Brugia malayi	Pax transcription factor protein 2	0.124	0.4089	0.3991
Onchocerca volvulus		0.2885	1	1
Schistosoma mansoni	tar DNA-binding protein	0.1104	0.3598	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0666	0.2024	0.1892
Loa Loa (eye worm)	glutaminase	0.0286	0.0657	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0666	0.2024	0.1865
Brugia malayi	MH2 domain containing protein	0.0157	0.0195	0.0033
Loa Loa (eye worm)	hypothetical protein	0.017	0.0241	0.0047
Schistosoma mansoni	hypothetical protein	0.0308	0.0738	0.2052
Loa Loa (eye worm)	hypothetical protein	0.2885	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0323	0.0792	0.2201
Schistosoma mansoni	smad1 5 8 and	0.0157	0.0195	0.0543
Brugia malayi	isocitrate dehydrogenase	0.0323	0.0792	0.064
Schistosoma mansoni	smad	0.0157	0.0195	0.0543
Onchocerca volvulus		0.124	0.4089	0.3943
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0974	0.3132	0.3019
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0308	0.0738	0.0585
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0323	0.0792	1
Echinococcus granulosus	tar DNA binding protein	0.1104	0.3598	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0323	0.0792	0.2201
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0974	0.3132	0.3019
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0323	0.0792	0.0608
Schistosoma mansoni	tar DNA-binding protein	0.1104	0.3598	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0308	0.0738	0.2052
Loa Loa (eye worm)	RNA binding protein	0.1104	0.3598	0.347
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0157	0.0195	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0308	0.0738	0.0554
Schistosoma mansoni	smad1 5 8 and	0.0157	0.0195	0.0543
Echinococcus granulosus	GPCR family 2	0.0308	0.0738	0.2052
Brugia malayi	RNA binding protein	0.1104	0.3598	0.3492
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.1104	0.3598	0.347
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0323	0.0792	1
Trichomonas vaginalis	glutaminase, putative	0.0286	0.0657	0.5
Loa Loa (eye worm)	hypothetical protein	0.0229	0.0455	0.0264
Brugia malayi	hypothetical protein	0.0229	0.0455	0.0297
Brugia malayi	TAR-binding protein	0.1104	0.3598	0.3492
Echinococcus granulosus	Smad4	0.0157	0.0195	0.0543
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0323	0.0792	0.2201
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0323	0.0792	1
Mycobacterium ulcerans	glutaminase	0.0286	0.0657	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0308	0.0738	0.2052
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0323	0.0792	0.5
Schistosoma mansoni	glutaminase	0.0286	0.0657	0.1827
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.017	0.0241	0.067
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0323	0.0792	0.2201
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.017	0.0241	0.067
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0974	0.3132	0.2995
Schistosoma mansoni	smad1 5 8 and	0.0157	0.0195	0.0543
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0323	0.0792	0.2201
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.017	0.0241	0.067
Loa Loa (eye worm)	pip kinase 2	0.017	0.0241	0.0047
Brugia malayi	Pip kinase protein 2	0.017	0.0241	0.008
Brugia malayi	MH2 domain containing protein	0.2307	0.7921	0.7887
Brugia malayi	RNA recognition motif domain containing protein	0.1104	0.3598	0.3492
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0308	0.0738	0.2052
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.017	0.0241	0.067
Loa Loa (eye worm)	pax transcription factor protein 2	0.124	0.4089	0.3971
Schistosoma mansoni	tar DNA-binding protein	0.1104	0.3598	1
Brugia malayi	Smad1	0.0157	0.0195	0.0033
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0323	0.0792	0.2201
Echinococcus multilocularis	GPCR, family 2	0.0308	0.0738	0.2052
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0157	0.0195	0.0543
Schistosoma mansoni	hypothetical protein	0.0308	0.0738	0.2052
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0323	0.0792	0.2201
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0157	0.0195	0.0543
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0308	0.0738	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0974	0.3132	0.2995
Schistosoma mansoni	tar DNA-binding protein	0.1104	0.3598	1
Loa Loa (eye worm)	glutaminase 2	0.0286	0.0657	0.0471
Brugia malayi	Latrophilin receptor protein 2	0.0308	0.0738	0.0585
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0323	0.0792	1
Loa Loa (eye worm)	transcription factor SMAD2	0.2307	0.7921	0.788
Brugia malayi	Isocitrate dehydrogenase	0.0323	0.0792	0.064
Echinococcus granulosus	smad	0.0157	0.0195	0.0543
Toxoplasma gondii	isocitrate dehydrogenase	0.0323	0.0792	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0157	0.0195	0.0543
Brugia malayi	glutaminase DH11.1	0.0286	0.0657	0.0503
Schistosoma mansoni	hypothetical protein	0.0666	0.2024	0.5626
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0157	0.0195	0.0543

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 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)	11.6891 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)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	= 50.1187 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
Potency (functional)	125.8925 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1468809

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1327534