TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 237.296 | Formula: C16H15NO
H donors: 2 H acceptors: 1 LogP: 2.46 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)C1Cc3c(C2(N1)C)cccc3
InChi: 1S/C16H15NO/c1-16-13-5-3-2-4-10(13)8-15(17-16)12-9-11(18)6-7-14(12)16/h2-7,9,15,17-18H,8H2,1H3
InChiKey: ZDZGEYKVIKYFLF-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate NMDA receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0073	1	1
Leishmania major	pyruvate kinase	0.0033	0.284	0.1568
Treponema pallidum	NADH oxidase	0.0025	0.1508	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.284	0.1978
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.284	0.5
Plasmodium falciparum	thioredoxin reductase	0.0073	1	1
Brugia malayi	Thioredoxin reductase	0.0073	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.2691	0.2691
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.284	0.1568
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0025	0.1508	0.0463
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.2691	0.2691
Schistosoma mansoni	pyruvate kinase	0.0033	0.284	0.284
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.284	0.1978
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.284	0.284
Loa Loa (eye worm)	thioredoxin reductase	0.0073	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0025	0.1508	0.1508
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.284	1
Mycobacterium ulcerans	pyruvate kinase	0.0033	0.284	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0025	0.1508	0.1508
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.284	0.1978
Echinococcus granulosus	thioredoxin glutathione reductase	0.0073	1	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.284	1
Plasmodium vivax	glutathione reductase, putative	0.0073	1	1
Echinococcus multilocularis	pyruvate kinase	0.0033	0.284	0.284
Schistosoma mansoni	pyruvate kinase	0.0033	0.284	0.284
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0025	0.1508	0.5311
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0025	0.1508	0.2366
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0025	0.1508	0.1508
Echinococcus multilocularis	pyruvate kinase	0.0026	0.1611	0.1611
Plasmodium falciparum	thioredoxin reductase	0.0025	0.1508	0.1508
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.284	0.5
Loa Loa (eye worm)	glutathione reductase	0.0073	1	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.284	0.1959
Plasmodium falciparum	glutathione reductase	0.0073	1	1
Echinococcus granulosus	pyruvate kinase	0.0033	0.284	0.284
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0025	0.1508	0.1508
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.284	0.2608
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.2691	0.2691
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.284	0.1568
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0025	0.1508	0.0463
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.284	0.2608
Trypanosoma brucei	trypanothione reductase	0.0073	1	1
Entamoeba histolytica	pyruvate kinase, putative	0.0023	0.1074	0.5
Chlamydia trachomatis	pyruvate kinase	0.0033	0.284	1
Echinococcus granulosus	pyruvate kinase	0.0033	0.284	0.284
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.284	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0025	0.1508	0.1508
Giardia lamblia	Pyruvate kinase	0.0033	0.284	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.284	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0025	0.1508	0.2366
Plasmodium vivax	thioredoxin reductase, putative	0.0073	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.284	0.1568
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0025	0.1508	0.5
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0025	0.1508	0.1508
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0025	0.1508	0.2366
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.284	0.284
Loa Loa (eye worm)	hypothetical protein	0.0033	0.284	0.1978
Leishmania major	trypanothione reductase	0.0073	1	1
Plasmodium falciparum	glutathione reductase	0.0025	0.1508	0.1508
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0025	0.1508	0.1508
Trypanosoma cruzi	trypanothione reductase, putative	0.0073	1	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0025	0.1508	0.1508
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0025	0.1508	0.2366
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0025	0.1508	0.0463
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0025	0.1508	0.1234
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0073	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0025	0.1508	0.5
Plasmodium falciparum	pyruvate kinase	0.0033	0.284	0.284
Echinococcus multilocularis	pyruvate kinase	0.0033	0.284	0.284
Toxoplasma gondii	thioredoxin reductase	0.0073	1	1
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.284	0.1568
Leishmania major	pyruvate kinase	0.0033	0.284	0.1568
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0025	0.1508	0.1508
Mycobacterium tuberculosis	Probable oxidoreductase	0.0025	0.1508	0.0463

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.97 mg kg-1	Inhibition of N-Methyl-D,L-aspartate induced convulsions in mice following 500 mg/kg i.p.	ChEMBL.	1688947
ED50 (functional)	= 0.97 mg kg-1	Inhibition of N-Methyl-D,L-aspartate induced convulsions in mice following 500 mg/kg i.p.	ChEMBL.	1688947
ED50 (functional)	= 1.15 mg kg-1	Inhibition of N-Methyl-D,L-aspartate induced convulsions in mice following 500 mg/kg i.p.	ChEMBL.	1688947
ED50 (functional)	= 1.15 mg kg-1	Inhibition of N-Methyl-D,L-aspartate induced convulsions in mice following 500 mg/kg i.p.	ChEMBL.	1688947
Kb (functional)	= 0.14 uM	Antagonistic activity against N-methyl-D-aspartate glutamate receptor from rat cortical slice	ChEMBL.	1688947
Kb (functional)	= 0.14 uM	Antagonistic activity against N-methyl-D-aspartate glutamate receptor from rat cortical slice	ChEMBL.	1688947
Kb (functional)	= 0.24 uM	Antagonistic activity against N-methyl-D-aspartate glutamate receptor from rat cortical slice	ChEMBL.	1688947
Kb (functional)	= 0.24 uM	Antagonistic activity against N-methyl-D-aspartate glutamate receptor from rat cortical slice	ChEMBL.	1688947
Ki (binding)	= 0.023 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947
Ki (binding)	= 0.023 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947
Ki (binding)	= 0.049 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947
Ki (binding)	= 0.049 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947
Ki (binding)	= 0.761 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947
Ki (binding)	= 0.761 uM	Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand	ChEMBL.	1688947

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: CHEMBL167947
PubChem: 13194174

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 285327