TDR Targets

Basic information

Technical information

TDR Targets ID: 1336479
Name: methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidine-4 -carbonyl)amino]-3,4,5-trimethoxybenzoate
MW: 407.375 | Formula: C18H21N3O8
H donors: 1 H acceptors: 4 LogP: 0.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cc(OC)c(c(c1NC(=O)c1cc(=O)n(c(=O)n1C)C)OC)OC
InChi: 1S/C18H21N3O8/c1-20-10(8-12(22)21(2)18(20)25)16(23)19-13-9(17(24)29-6)7-11(26-3)14(27-4)15(13)28-5/h7-8H,1-6H3,(H,19,23)
InChiKey: BWSRTQFIYKSXLT-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

methyl 2-[(1,3-dimethyl-2,6-dioxo-pyrimidine-4-carbonyl)amino]-3,4,5-trimethoxy-benzoate
2-[[(1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)-oxomethyl]amino]-3,4,5-trimethoxybenzoic acid methyl ester
2-[(2,6-diketo-1,3-dimethyl-pyrimidine-4-carbonyl)amino]-3,4,5-trimethoxy-benzoic acid methyl ester
methyl 2-[(1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)carbonylamino]-3,4,5-trimethoxy-benzoate
A3751/0159003
NCGC00102898-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	relaxin/insulin-like family peptide receptor 1	Starlite/ChEMBL	No references
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0407	0.0407
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0407	0.0407
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.923	0.923
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0407	0.0466
Echinococcus granulosus	Smad4	0.001	0.0257	0.0278
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0407	0.0407
Onchocerca volvulus		0.0006	0	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0407	0.0466
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0407	0.0407
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0407	0.0466
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0407	0.0441
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0407	0.0441
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0407	0.0466
Onchocerca volvulus		0.0006	0	0.0004
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0407	0.0441
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0044	0.0044
Echinococcus multilocularis	Smad4	0.001	0.0257	0.0257
Brugia malayi	nuclear receptor RXR	0.0006	0.0044	0.005
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0407	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Brugia malayi	hypothetical protein	0.0006	0.0044	0.005
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0407	0.0466
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0257	0.0257
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0257	0.0294
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0407	0.0466
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0407	0.0466
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0407	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Schistosoma mansoni	smad	0.001	0.0257	0.0257
Brugia malayi	hypothetical protein	0.0006	0.0044	0.005
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.923	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0407	0.0407
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0407	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0407	0.0466
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0407	0.0407
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0407	0.0407
Echinococcus multilocularis	smad	0.001	0.0257	0.0257
Schistosoma mansoni	smad1 5 8 and	0.001	0.0257	0.0257
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0407	0.0407
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0407	0.0441
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Brugia malayi	MH2 domain containing protein	0.001	0.0257	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0044	0.005
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0407	0.0466
Echinococcus granulosus	smad	0.001	0.0257	0.0278
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0407	0.0466
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0407	0.0466
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0257	0.0278
Schistosoma mansoni	smad1 5 8 and	0.001	0.0257	0.0257
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0407	0.0466
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8734	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0407	0.0407
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0407	0.0466
Schistosoma mansoni	thyroid hormone receptor	0.0164	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0407	0.0466
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0407	0.0407
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0407	0.0466
Onchocerca volvulus		0.0006	0	0.0004
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0407	0.0441
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0407	0.0407
Brugia malayi	MH2 domain containing protein	0.0144	0.8734	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0407	0.0441
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0407	0.0466
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0407	0.0441
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0407	0.0466
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0407	1
Schistosoma mansoni	coup transcription factor	0.0012	0.0407	0.0407
Brugia malayi	steroid hormone receptor	0.0012	0.0407	0.0466
Brugia malayi	MH1 domain containing protein	0.001	0.0257	0.0294
Onchocerca volvulus	Arrow homolog	0.0006	0	0.0004
Schistosoma mansoni	thyroid hormone receptor	0.0164	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0044	0.0047
Onchocerca volvulus		0.0012	0.0407	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0044	0.005
Brugia malayi	MH1 domain containing protein	0.001	0.0257	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0044	0.005
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0257	0.0294
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0407	0.0466
Onchocerca volvulus		0.0006	0	0.0004
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0407	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0257	0.0257
Brugia malayi	ecdysteroid receptor	0.0012	0.0407	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0044	0.005
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0257	0.0257
Onchocerca volvulus		0.0006	0	0.0004
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0407	0.0441
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0407	0.0407
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0407	0.0466
Onchocerca volvulus	Terribly reduced optic lobes homolog	0.0006	0	0.0004
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0044	0.005
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0044	0.0044
Onchocerca volvulus		0.0006	0	0.0004
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0407	0.0466
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0407	0.0407
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0407	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0044	0.005
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0407	0.0466
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0407	0.0407
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0257	0.0278
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8734	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0044	0.005
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0407	0.0407
Brugia malayi	MH2 domain containing protein	0.001	0.0257	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Schistosoma mansoni	hypothetical protein	0.0152	0.923	0.923
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0407	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0044	0.005
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Brugia malayi	nuclear hormone receptor	0.0012	0.0407	0.0466
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0407	0.0466
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0006	0	0.0004
Loa Loa (eye worm)	Smad1	0.001	0.0257	0.0294
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0407	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0407	0.0466
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0407	0.0466
Schistosoma mansoni	Smad4	0.001	0.0257	0.0257
Brugia malayi	Smad1	0.001	0.0257	0.0294
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0407	0.0407
Schistosoma mansoni	smad1 5 8 and	0.001	0.0257	0.0257

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 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

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: CHEMBL1434105

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1336479