TDR Targets

Basic information

Technical information

TDR Targets ID: 415681
Name: 3-[[3-[(2S)-2-amino-3-hydroxy-3-oxopropyl]-5- methyl-2,6-dioxopyrimidin-1-yl]methyl]-5-phen ylthiophene-2-carboxylic acid
MW: 429.446 | Formula: C20H19N3O6S
H donors: 3 H acceptors: 6 LogP: -1.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N[C@H](C(=O)O)Cn1cc(C)c(=O)n(c1=O)Cc1cc(sc1C(=O)O)c1ccccc1
InChi: 1S/C20H19N3O6S/c1-11-8-22(10-14(21)18(25)26)20(29)23(17(11)24)9-13-7-15(30-16(13)19(27)28)12-5-3-2-4-6-12/h2-8,14H,9-10,21H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChiKey: LCZDCKMQSBGXAH-AWEZNQCLSA-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

3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-5-phenyl-thiophene-2-carboxylic acid
3-[[3-[(2S)-2-amino-3-hydroxy-3-oxopropyl]-5-methyl-2,6-dioxo-1-pyrimidinyl]methyl]-5-phenyl-2-thiophenecarboxylic acid
3-[[3-[(2S)-2-azanyl-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-5-phenyl-thiophene-2-carboxylic acid
3-[[3-[(2S)-2-amino-3-hydroxy-3-keto-propyl]-2,6-diketo-5-methyl-pyrimidin-1-yl]methyl]-5-phenyl-2-thenoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate receptor ionotropic kainate 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 1 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 3 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	NMDA receptor	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor delta-2 subunit precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Drosophila melanogaster	Glutamate receptor IA	Glutamate receptor ionotropic kainate 1	949 aa	913 aa	34.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0661	0.1083	0.1141
Toxoplasma gondii	kringle domain-containing protein	0.2737	0.698	1
Onchocerca volvulus		0.0661	0.1083	0.1141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Echinococcus multilocularis	enteropeptidase	0.0874	0.169	0.1873
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0535	0.0727	0.0269
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.2737	0.698	0.5
Schistosoma mansoni	hypothetical protein	0.2737	0.698	0.6831
Onchocerca volvulus		0.0661	0.1083	0.1141
Plasmodium falciparum	cysteine repeat modular protein 1	0.2737	0.698	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0759	0.1364	0.1372
Brugia malayi	Muscle positioning protein 4	0.0673	0.1117	0.1177
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Echinococcus multilocularis	transmembrane protease serine 3	0.0759	0.1364	0.1372
Echinococcus multilocularis	tissue type plasminogen activator	0.2737	0.698	1
Leishmania major	hypothetical protein, conserved	0.2737	0.698	0.5
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.1083	0.094
Loa Loa (eye worm)	PAN domain-containing protein	0.0661	0.1083	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0445	0.0471	0.0496
Schistosoma mansoni	hypothetical protein	0.0483	0.058	0.0114
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Onchocerca volvulus		0.0661	0.1083	0.1141
Echinococcus granulosus	enteropeptidase	0.0874	0.169	0.1873
Onchocerca volvulus		0.0483	0.058	0.0611
Trypanosoma cruzi	hypothetical protein, conserved	0.2737	0.698	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0759	0.1364	0.0937
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Toxoplasma gondii	microneme protein MIC4	0.0661	0.1083	0.094
Onchocerca volvulus		0.0483	0.058	0.0611
Onchocerca volvulus		0.2737	0.698	0.7352
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Brugia malayi	SEA domain containing protein	0.0483	0.058	0.0611
Onchocerca volvulus		0.3622	0.9494	1
Loa Loa (eye worm)	hypothetical protein	0.0759	0.1364	0.1437
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Toxoplasma gondii	microneme protein MIC17A	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0673	0.1117	0.1177
Schistosoma mansoni	hypothetical protein	0.0759	0.1364	0.0937
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0759	0.1364	0.0937
Echinococcus granulosus	tissue type plasminogen activator	0.2737	0.698	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0759	0.1364	0.1372
Echinococcus granulosus	Mastin	0.0874	0.169	0.1873
Toxoplasma gondii	microneme protein MIC17C	0.0661	0.1083	0.094
Mycobacterium ulcerans	hypothetical protein	0.0759	0.1364	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0759	0.1364	0.1437
Onchocerca volvulus		0.0661	0.1083	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Onchocerca volvulus		0.0759	0.1364	0.1437
Onchocerca volvulus		0.0661	0.1083	0.1141
Brugia malayi	Fibulin-1 precursor	0.0445	0.0471	0.0496
Toxoplasma gondii	subtilisin SUB12	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Echinococcus granulosus	Tolloid protein 1	0.0535	0.0727	0.0393
Toxoplasma gondii	hypothetical protein	0.0661	0.1083	0.094
Onchocerca volvulus		0.0661	0.1083	0.1141
Brugia malayi	Trypsin family protein	0.0759	0.1364	0.1437
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0533	0.0721	0.076
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0759	0.1364	0.1372
Toxoplasma gondii	PAN domain-containing protein	0.1499	0.3463	0.4597
Loa Loa (eye worm)	PAN domain-containing protein	0.0661	0.1083	0.1141
Onchocerca volvulus		0.0673	0.1117	0.1177
Loa Loa (eye worm)	hypothetical protein	0.3622	0.9494	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0533	0.0721	0.076
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0445	0.0471	0.0496
Loa Loa (eye worm)	trypsin family protein	0.0759	0.1364	0.1437
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Echinococcus granulosus	glycoprotein Antigen 5	0.0874	0.169	0.1873
Echinococcus multilocularis	Mastin	0.0874	0.169	0.1873
Schistosoma mansoni	hypothetical protein	0.0759	0.1364	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0445	0.0471	0.0496
Loa Loa (eye worm)	PAN domain-containing protein	0.0661	0.1083	0.1141
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Onchocerca volvulus		0.0483	0.058	0.0611
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0759	0.1364	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0483	0.058	0.0611
Onchocerca volvulus		0.2863	0.7337	0.7728
Loa Loa (eye worm)	TK/ROR protein kinase	0.2737	0.698	0.7352
Onchocerca volvulus		0.0483	0.058	0.0611
Loa Loa (eye worm)	hypothetical protein	0.3622	0.9494	1
Loa Loa (eye worm)	hypothetical protein	0.0535	0.0727	0.0766
Brugia malayi	hypothetical protein	0.0759	0.1364	0.1437
Onchocerca volvulus		0.0661	0.1083	0.1141
Brugia malayi	Kringle domain containing protein	0.2737	0.698	0.7352
Toxoplasma gondii	microneme protein MIC17B	0.0661	0.1083	0.094
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0759	0.1364	0.0937
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.1083	0.094
Brugia malayi	Trypsin family protein	0.0759	0.1364	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0759	0.1364	0.1437
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Onchocerca volvulus		0.0759	0.1364	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0623	0.0977	0.1029
Brugia malayi	Trypsin family protein	0.0759	0.1364	0.1437
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.1083	0.094
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0874	0.169	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Brugia malayi	Trypsin family protein	0.3622	0.9494	1
Onchocerca volvulus		0.0661	0.1083	0.1141
Onchocerca volvulus		0.0759	0.1364	0.1437
Onchocerca volvulus		0.0759	0.1364	0.1437
Onchocerca volvulus		0.0759	0.1364	0.1437
Schistosoma mansoni	cercarial elastase (S01 family)	0.0759	0.1364	0.0937
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0759	0.1364	0.0937
Loa Loa (eye worm)	hypothetical protein	0.2737	0.698	0.7352
Loa Loa (eye worm)	hypothetical protein	0.0533	0.0721	0.076
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Onchocerca volvulus	Arrow homolog	0.0533	0.0721	0.076
Echinococcus multilocularis	Tolloid protein 1	0.0535	0.0727	0.0393
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.3622	0.9494	0.9469
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0759	0.1364	0.1372
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0661	0.1083	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0759	0.1364	0.1437
Toxoplasma gondii	PAN domain-containing protein	0.1499	0.3463	0.4597
Toxoplasma gondii	hypothetical protein	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0759	0.1364	0.1437
Loa Loa (eye worm)	DOMON domain-containing protein	0.0483	0.058	0.0611
Loa Loa (eye worm)	PAN domain-containing protein	0.0661	0.1083	0.1141
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Echinococcus granulosus	transmembrane protease serine 3	0.0759	0.1364	0.1372
Toxoplasma gondii	PAN domain-containing protein	0.0661	0.1083	0.094
Loa Loa (eye worm)	hypothetical protein	0.0759	0.1364	0.1437
Onchocerca volvulus		0.0661	0.1083	0.1141
Brugia malayi	Protein kinase domain containing protein	0.2737	0.698	0.7352
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.085	0.162	0.1206
Brugia malayi	PAN domain containing protein	0.0661	0.1083	0.1141
Brugia malayi	Calcium binding EGF domain containing protein	0.0445	0.0471	0.0496
Onchocerca volvulus		0.0661	0.1083	0.1141
Echinococcus multilocularis	glycoprotein Antigen 5	0.0874	0.169	0.1873
Toxoplasma gondii	microneme protein, putative	0.0661	0.1083	0.094
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0535	0.0727	0.0766
Loa Loa (eye worm)	PAN domain-containing protein	0.0661	0.1083	0.1141

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity at mGlu5 receptor assessed as inhibition of DHPG-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
Activity (functional)		Antagonist activity at mGlu1 receptor assessed as inhibition of DHPG-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
Activity (functional)		Antagonist activity at NMDA receptor assessed as inhibition of NMDA-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
Activity (functional)	0	Antagonist activity at NMDA receptor assessed as inhibition of NMDA-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
Activity (functional)	0	Antagonist activity at mGlu1 receptor assessed as inhibition of DHPG-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
Activity (functional)	0	Antagonist activity at mGlu5 receptor assessed as inhibition of DHPG-induced depolarization of neonatal rat spinal cord motoneurons at 1 uM	ChEMBL.	17348638
IC50 (functional)	= 16.6 uM	Antagonist activity at native AMPA receptor assessed as fDR-VRP reduction of neonatal rat spinal cord motorneurones	ChEMBL.	17348638
IC50 (functional)	> 100 uM	Antagonist activity at human recombinant GLUK6 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
IC50 (functional)	> 100 uM	Antagonist activity at human recombinant GLUA2-AMPA receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
IC50 (functional)	> 100 uM	Antagonist activity at human recombinant GLUK6/GLUK2 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
IC50 (functional)	> 100 uM	Antagonist activity at human recombinant GLUK6 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
IC50 (functional)	> 100 uM	Antagonist activity at human recombinant GLUA2-AMPA receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
Kb (functional)	= 0.005 uM	Antagonist activity at human recombinant GLUK5/GLUK2 expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
Kb (functional)	= 0.007 uM	Antagonist activity at human recombinant GLUK5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
Kb (functional)	= 0.007 uM	Antagonist activity at human recombinant GLUK5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by FLIPR assay	ChEMBL.	17348638
Kd (functional)	= 0.012 uM	Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres	ChEMBL.	17348638
Kd (functional)	= 0.012 uM	Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres	ChEMBL.	17348638
Kd (functional)	= 108 uM	Activity at native AMPA receptor assessed as antagonism of (S)-5-fluoriwillardiine-induced depolarization of neonatal rat spinal cord motorneurones	ChEMBL.	17348638

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: CHEMBL373429
PubChem: 16125102

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 415681