TDR Targets

Basic information

Technical information

TDR Targets ID: 1308441
Name: 2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin -2-yl]-N-methyl-N-(oxan-4-yl)acetamide
MW: 375.462 | Formula: C20H29N3O4
H donors: 1 H acceptors: 2 LogP: 0.72 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
InChi: 1S/C20H29N3O4/c1-22(16-6-10-27-11-7-16)19(24)13-18-20(25)21-8-9-23(18)14-15-4-3-5-17(12-15)26-2/h3-5,12,16,18H,6-11,13-14H2,1-2H3,(H,21,25)
InChiKey: JUEDMNLRLFUTRL-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

2-[1-[(3-methoxyphenyl)methyl]-3-oxo-piperazin-2-yl]-N-methyl-N-tetrahydropyran-4-yl-acetamide
2-[1-[(3-methoxyphenyl)methyl]-3-oxo-2-piperazinyl]-N-methyl-N-(4-tetrahydropyranyl)acetamide
2-[3-keto-1-(3-methoxybenzyl)piperazin-2-yl]-N-methyl-N-tetrahydropyran-4-yl-acetamide
2-[1-[(3-methoxyphenyl)methyl]-3-oxo-piperazin-2-yl]-N-methyl-N-(oxan-4-yl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cpg binding protein	0.0037	0.4678	1
Echinococcus granulosus	expressed protein	0.001	0.0868	0.0579
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Schistosoma mansoni	apoferritin-2	0.001	0.0868	0.0767
Schistosoma mansoni	ferritin	0.001	0.0868	0.0767
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Echinococcus granulosus	ferritin	0.001	0.0868	0.0579
Mycobacterium ulcerans	bacterioferritin BfrA	0.001	0.0868	0.5
Schistosoma mansoni	ferritin	0.001	0.0868	0.0767
Schistosoma mansoni	apoferritin-2	0.001	0.0868	0.0767
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	ferritin, putative	0.001	0.0868	1
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.001	0.0868	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4619
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Schistosoma mansoni	ferritin light chain	0.001	0.0868	0.0767
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Onchocerca volvulus		0.0035	0.4393	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.0868	0.5
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0868	0.5
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0868	0.5
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.001	0.0868	0.5
Schistosoma mansoni	ferritin	0.001	0.0868	0.0767
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4393	1
Echinococcus multilocularis	expressed protein	0.001	0.0868	0.0579
Echinococcus granulosus	cpg binding protein	0.0037	0.4678	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8867	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.4393	0.4331
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4619
Schistosoma mansoni	ferritin	0.001	0.0868	0.0767
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0634	0.0531
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.0754
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	0.6047
Trichomonas vaginalis	helicase, putative	0.0008	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Mycobacterium ulcerans	bacterioferritin BfrB	0.001	0.0868	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4393	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	0.6047
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	0.6047
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.0754
Echinococcus multilocularis	ferritin	0.001	0.0868	0.0579
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	0.6047
Schistosoma mansoni	ferritin light chain	0.001	0.0868	0.0767

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1.5849 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (binding)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	= 56.2341 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)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1428968

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1308441