TDR Targets

Basic information

Technical information

TDR Targets ID: 282677
Name: methyl 2-[(7-chloro-2-oxo-3-phenyl-1H-quinoli n-4-yl)oxy]acetate
MW: 343.761 | Formula: C18H14ClNO4
H donors: 1 H acceptors: 3 LogP: 4.31 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)COc1c(c2ccccc2)c(O)nc2c1ccc(c2)Cl
InChi: 1S/C18H14ClNO4/c1-23-15(21)10-24-17-13-8-7-12(19)9-14(13)20-18(22)16(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,22)
InChiKey: ABVJPTKPDXVKOP-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-[(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)oxy]acetic acid methyl ester
methyl 2-[(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)oxy]ethanoate
2-[(7-chloro-2-keto-3-phenyl-1H-quinolin-4-yl)oxy]acetic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478

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 (NMDA) receptor subunit zeta 1	938 aa	979 aa	23.7 %
Drosophila melanogaster	NMDA receptor 2	Glutamate (NMDA) receptor subunit zeta 1	938 aa	878 aa	27.4 %
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate (NMDA) receptor subunit zeta 1	938 aa	822 aa	23.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0648	0.1554
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.2927	0.702
Toxoplasma gondii	thioredoxin reductase	0.0087	0.2597	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0087	0.2617	0.6277
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0745	0.2751
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0648	0.1554
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.163	0.5614
Brugia malayi	Thioredoxin reductase	0.0087	0.2597	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0127	0.4169	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0393	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.065	0.065
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.163	0.1975
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0914	0.3414
Entamoeba histolytica	hypothetical protein	0.0037	0.065	0.5
Schistosoma mansoni	hypothetical protein	0.0021	0.0042	0.0042
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.003	0.0393	0.0943
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0198	0.6918	0.8879
Loa Loa (eye worm)	glutathione reductase	0.0087	0.2597	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.003	0.0393	0.1234
Echinococcus granulosus	nmda type glutamate receptor	0.01	0.3106	0.7449
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.163	0.391
Brugia malayi	Bromodomain containing protein	0.0076	0.2196	0.8406
Schistosoma mansoni	bromodomain containing protein	0.0064	0.1732	0.1732
Brugia malayi	hypothetical protein	0.0037	0.065	0.2256
Plasmodium vivax	thioredoxin reductase, putative	0.0087	0.2597	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0118	0.0118
Echinococcus granulosus	nmda type glutamate receptor	0.0127	0.4169	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.003	0.0393	0.5
Plasmodium falciparum	glutathione reductase	0.0087	0.2597	1
Brugia malayi	glutathione reductase	0.0087	0.2597	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.003	0.0393	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0839	0.3118
Loa Loa (eye worm)	thioredoxin reductase	0.0087	0.2597	1
Trichomonas vaginalis	mercuric reductase, putative	0.003	0.0393	0.5
Brugia malayi	PHD-finger family protein	0.0025	0.0211	0.0512
Schistosoma mansoni	glutamate receptor NMDA	0.0109	0.3454	0.3454
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.163	1
Entamoeba histolytica	hypothetical protein	0.0037	0.065	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.163	0.391
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.163	0.5614
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.003	0.0393	0.0943
Trichomonas vaginalis	glutathione reductase, putative	0.003	0.0393	0.5
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.003	0.0393	0.0359
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.003	0.0393	1
Brugia malayi	Bromodomain containing protein	0.0039	0.0742	0.2622
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0087	0.2617	0.6277
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.159	0.3814
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.003	0.0393	0.1818
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0118	0.0282
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.163	0.163
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.2927	0.702
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.065	0.1559
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.003	0.0393	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.159	0.3814
Treponema pallidum	NADH oxidase	0.003	0.0393	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.003	0.0393	0.1818
Mycobacterium tuberculosis	Probable reductase	0.0198	0.6918	0.8879
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.163	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0087	0.2597	0.3237
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.065	0.1559
Entamoeba histolytica	hypothetical protein	0.0037	0.065	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0118	0.0282
Trypanosoma brucei	trypanothione reductase	0.0087	0.2597	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.022	0.7776	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0198	0.6918	0.8879
Leishmania major	trypanothione reductase	0.0087	0.2597	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.022	0.7776	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.003	0.0393	0.1818
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.065	0.065
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2027	0.7768
Plasmodium vivax	glutathione reductase, putative	0.0087	0.2597	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.0467	0.1119
Echinococcus multilocularis	nmda type glutamate receptor	0.01	0.3106	0.7449
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0198	0.6918	0.8879
Plasmodium falciparum	thioredoxin reductase	0.0087	0.2597	1
Entamoeba histolytica	hypothetical protein	0.0037	0.065	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.163	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0087	0.2597	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.163	0.163
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0198	0.6918	0.8879
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0198	0.6918	0.8879
Mycobacterium tuberculosis	Probable oxidoreductase	0.022	0.7776	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.022	0.7776	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.2 uM	In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes	ChEMBL.	9057862
IC50 (binding)	= 3.2 uM	In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes	ChEMBL.	9057862
Kb (functional)	= 0.96 uM	Evaluated to antagonize NMDA responses in a rat cortical slice preparations	ChEMBL.	9057862
Kb (functional)	= 0.96 uM	Evaluated to antagonize NMDA responses in a rat cortical slice preparations	ChEMBL.	9057862
No. of mice protected (functional)	= 1	compound was evaluated in vivo for their ability to protect against audiogenic seizure in DBA/2 mice when administered 100 mg/kg ip 30 min prior to noise stimulation out of 8 mice tested	ChEMBL.	9057862
No. of mice protected (functional)	= 1	compound was evaluated in vivo for their ability to protect against audiogenic seizure in DBA/2 mice when administered 100 mg/kg ip 30 min prior to noise stimulation out of 8 mice tested	ChEMBL.	9057862

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: CHEMBL353570
PubChem: 10617376

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 282677