TDR Targets

Basic information

Technical information

TDR Targets ID: 1313626
Name: ethyl 1-(3-methyl5,6-dihydro-1,4-dioxine-2-ca rbonyl)-4-(2-phenylethyl)piperidine-4-carboxy late
MW: 387.469 | Formula: C22H29NO5
H donors: 0 H acceptors: 2 LogP: 3.11 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)C1=C(C)OCCO1
InChi: 1S/C22H29NO5/c1-3-26-21(25)22(10-9-18-7-5-4-6-8-18)11-13-23(14-12-22)20(24)19-17(2)27-15-16-28-19/h4-8H,3,9-16H2,1-2H3
InChiKey: RCDAPEDRAMDRSP-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-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)-oxomethyl]-4-(2-phenylethyl)-4-piperidinecarboxylic acid ethyl ester
1-(3-methyl5,6-dihydro-1,4-dioxine-2-carbonyl)-4-(2-phenylethyl)isonipecotic acid ethyl ester
ethyl 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-(2-phenylethyl)piperidine-4-carboxylate
MLS000734862
SMR000317817

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
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
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	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	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913

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
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0392	0.5251	0.5222
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.035	0.4681	0.4681
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0114	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0039	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0049	0.0049
Brugia malayi	tailless protein	0.035	0.4681	0.4641
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0114	0.5
Loa Loa (eye worm)	DR-78	0.035	0.4681	0.4649
Schistosoma mansoni	cpg binding protein	0.0037	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0392	0.5251	0.5222
Loa Loa (eye worm)	hypothetical protein	0.0392	0.5251	0.5222
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0931	0.0931
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.035	0.4681	0.4655
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0039	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0392	0.5251	0.5251
Echinococcus granulosus	nuclear receptor nhr 48	0.035	0.4681	0.4655
Echinococcus granulosus	Nuclear hormone receptor HR96	0.035	0.4681	0.4655
Brugia malayi	nuclear receptor RXR	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Brugia malayi	orphan nuclear receptor NR2E1	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.0392	0.5251	0.5222
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.035	0.4681	0.4681
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0114	0.0038
Leishmania major	cytochrome p450-like protein	0.0013	0.0114	0.5
Brugia malayi	nuclear hormone receptor family member nhr-6	0.035	0.4681	0.4641
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.035	0.4681	0.4641
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.664	0.6623
Brugia malayi	nuclear receptor NHR-67	0.035	0.4681	0.4641
Brugia malayi	hypothetical protein	0.0392	0.5251	0.5214
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0392	0.5251	0.5251
Brugia malayi	Nuclear hormone receptor-like 1	0.0392	0.5251	0.5214
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0403	0.0344
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.035	0.4681	0.4655
Trichomonas vaginalis	helicase, putative	0.0008	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Schistosoma mansoni	nuclear receptor	0.035	0.4681	0.4681
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0392	0.5251	0.5227
Schistosoma mansoni	hypothetical protein	0.0494	0.664	0.664
Echinococcus granulosus	thyroid hormone receptor alpha	0.035	0.4681	0.4655
Schistosoma mansoni	nuclear hormone receptor	0.035	0.4681	0.4681
Brugia malayi	nuclear hormone receptor family member odr-7	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Brugia malayi	conserved hypotetical protein	0.035	0.4681	0.4641
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0078	0.0029
Schistosoma mansoni	nuclear receptor nhr-48	0.035	0.4681	0.4681
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Echinococcus granulosus	cpg binding protein	0.0037	0.043	0.0383
Loa Loa (eye worm)	nuclear hormone receptor	0.035	0.4681	0.4649
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.035	0.4681	0.4655
Brugia malayi	hypothetical protein	0.0392	0.5251	0.5214
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.035	0.4681	0.4649
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Loa Loa (eye worm)	hypothetical protein	0.0392	0.5251	0.5222
Brugia malayi	nuclear receptor RXR	0.0392	0.5251	0.5214
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.035	0.4681	0.4655
Schistosoma mansoni	zinc finger protein	0.035	0.4681	0.4681
Brugia malayi	nuclear receptor NHR-88	0.035	0.4681	0.4641
Brugia malayi	Nuclear hormone receptor E75	0.035	0.4681	0.4641
Schistosoma mansoni	cpg binding protein	0.0035	0.0403	0.0403
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.035	0.4681	0.4458
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0403	0.033
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.035	0.4681	0.4458
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.0392	0.5251	0.5222
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0114	0.0052
Echinococcus multilocularis	nuclear receptor nhr 48	0.035	0.4681	0.4655
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.035	0.4681	0.4655
Schistosoma mansoni	nuclear hormone receptor	0.035	0.4681	0.4681
Brugia malayi	Nuclear hormone receptor E75	0.035	0.4681	0.4641
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0078	0.0017
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.035	0.4681	0.4655
Brugia malayi	hypothetical protein	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.0114	0.0052
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0825	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0013	0.0114	0.5
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.035	0.4681	0.4655
Schistosoma mansoni	nuclear receptor	0.035	0.4681	0.4681
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0392	0.5251	0.5227
Brugia malayi	Nuclear hormone receptor-like 1	0.0392	0.5251	0.5214
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0114	0.0038
Loa Loa (eye worm)	nuclear receptor NHR-67	0.035	0.4681	0.4649
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0078	0.0029
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Brugia malayi	hypothetical protein	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.043	0.043
Brugia malayi	nuclear hormone receptor	0.035	0.4681	0.4641
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Brugia malayi	ecdysone receptor	0.035	0.4681	0.4641
Onchocerca volvulus		0.035	0.4681	0.4458
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.664	0.6623
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0114	0.0052
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.043	0.0383
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Loa Loa (eye worm)	hypothetical protein	0.035	0.4681	0.4649
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0039	0.5
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.035	0.4681	0.4655
Onchocerca volvulus		0.035	0.4681	0.4458
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0013	0.0114	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0039	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (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)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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: CHEMBL1470883

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1313626