TDR Targets

Basic information

Technical information

TDR Targets ID: 150048
Name: 2-acetamido-4-[2-(dimethylamino)-5-methoxyphe nyl]-4-oxobutanoic acid
MW: 308.33 | Formula: C15H20N2O5
H donors: 2 H acceptors: 4 LogP: 0.58 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)C(=O)CC(C(=O)O)NC(=O)C)N(C)C
InChi: 1S/C15H20N2O5/c1-9(18)16-12(15(20)21)8-14(19)11-7-10(22-4)5-6-13(11)17(2)3/h5-7,12H,8H2,1-4H3,(H,16,18)(H,20,21)
InChiKey: GKMLOTWGLQDGMN-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-acetamido-4-[2-(dimethylamino)-5-methoxy-phenyl]-4-oxo-butanoic acid
2-acetamido-4-[2-(dimethylamino)-5-methoxy-phenyl]-4-keto-butyric acid
2-acetamido-4-(2-dimethylamino-5-methoxyphenyl)-4-oxobutanoic acid
2-acetamido-4-(2-dimethylamino-5-methoxy-phenyl)-4-oxo-butanoic acid
2-acetamido-4-(2-dimethylamino-5-methoxy-phenyl)-4-keto-butyric acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Onchocerca volvulus		0.0065	0.0435	0.5
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.081	1	0.5
Loa Loa (eye worm)	G-protein coupled receptor	0.0065	0.0435	0.0435
Brugia malayi	Dopamine receptor	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0334	0.3881	0.3602
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.081	1	0.5
Echinococcus multilocularis	sterol regulatory element binding protein	0.0334	0.3881	0.3602
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	GnHR receptor homolog	0.0065	0.0435	0.0435
Loa Loa (eye worm)	neuropeptide F receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Echinococcus multilocularis	protein patched	0.0334	0.3881	0.3602
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0334	0.3881	0.3881
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0177	0.1875	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.081	1	0.5
Brugia malayi	RE15519p	0.0065	0.0435	0.0435
Echinococcus granulosus	Niemann Pick C1 protein	0.0334	0.3881	0.3602
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.038	0.4478	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0065	0.0435	0.0435
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.038	0.4478	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.081	1	1
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0065	0.0435	0.0435
Brugia malayi	G-protein coupled receptor	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	G protein-coupled receptor F59B2.13	0.0065	0.0435	0.0435
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.081	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	Dopamine receptor protein 2	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	larval opioid receptor	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Onchocerca volvulus		0.0065	0.0435	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	Melatonin receptor type 1A	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	G-protein coupled receptor	0.0065	0.0435	0.0435
Brugia malayi	CHE-14 protein	0.0334	0.3881	0.3881
Onchocerca volvulus		0.0065	0.0435	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0065	0.0435	0.5
Brugia malayi	neuropeptide F receptor	0.0065	0.0435	0.0435
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.081	1	1
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0065	0.0435	0.0435
Echinococcus granulosus	Protein patched homolog 1	0.0334	0.3881	0.3602
Echinococcus granulosus	sterol regulatory element binding protein	0.0334	0.3881	0.3602
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.038	0.4478	1
Brugia malayi	putative neuropeptide receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	neuropeptide F receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0065	0.0435	0.0435
Brugia malayi	ORL1-like opioid receptor	0.0065	0.0435	0.0435
Brugia malayi	Dopamine receptor protein 1	0.0065	0.0435	0.0435
Loa Loa (eye worm)	melatonin receptor type 1A	0.0065	0.0435	0.0435
Brugia malayi	sulfakinin receptor protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	Serotonin receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	putative neuropeptide receptor NPR1	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Echinococcus multilocularis	Niemann Pick C1 protein	0.0334	0.3881	0.3602
Loa Loa (eye worm)	hypothetical protein	0.081	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	AKH receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.038	0.4478	1
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0065	0.0435	0.0435
Brugia malayi	neuropeptide F receptor	0.0065	0.0435	0.0435
Brugia malayi	follicle stimulating hormone receptor	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0065	0.0435	0.0435
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.081	1	1
Brugia malayi	Serotonin receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Echinococcus multilocularis	protein dispatched 1	0.0334	0.3881	0.3602
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Onchocerca volvulus		0.0065	0.0435	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	G-protein coupled receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	G protein-coupled receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0334	0.3881	0.3881
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.081	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Schistosoma mansoni	patched 1	0.0334	0.3881	0.3602
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435
Brugia malayi	hypothetical protein	0.0065	0.0435	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0435	0.0435

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= -104 nA	Electrophysiological activity(nA) of the compound was measured in rats	ChEMBL.	11784131
ND (binding)	0	50% inhibitory concentration against Neuronal nitric oxide synthase (nNOS) activity; ND is no data	ChEMBL.	11784131
nNOS activity (binding)	= 98.99 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-3 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 98.99 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-3 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 99.63 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-7 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 99.63 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-7 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 99.86 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-9 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 99.86 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-9 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 100 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 0(M)	ChEMBL.	11784131
nNOS activity (binding)	= 100 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 0(M)	ChEMBL.	11784131
nNOS activity (binding)	= 100.18 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-11 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 100.18 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-11 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 100.95 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-5 (M)	ChEMBL.	11784131
nNOS activity (binding)	= 100.95 %	Neuronal subtype of Neuronal nitric oxide synthase (nNOS) activity tested on Rat Striatal neurones at the concentration of 10e-5 (M)	ChEMBL.	11784131
S	0	Solubility (3% ethanol:water or 3% methanol:water)	ChEMBL.	11784131

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: CHEMBL91555
PubChem: 10935734

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 150048