TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.781 | Formula: C17H17ClN2O3
H donors: 3 H acceptors: 3 LogP: 0.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC(C(=O)O)N)Nc1ccc(c(c1)C)c1ccc(cc1)Cl
InChi: 1S/C17H17ClN2O3/c1-10-8-13(20-16(21)9-15(19)17(22)23)6-7-14(10)11-2-4-12(18)5-3-11/h2-8,15H,9,19H2,1H3,(H,20,21)(H,22,23)
InChiKey: QMRRQNBUFUTPRG-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

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
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0457	0.2581	0.5
Schistosoma mansoni	histamine h1 receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	hypothetical protein	0.0104	0.0338	0.0924
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	0.2581	1
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0104	0.0338	0.1311
Brugia malayi	Dopamine receptor	0.0104	0.0338	0.1311
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.011	0.0426
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.031	0.1201
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0104	0.0338	0.1311
Brugia malayi	G-protein coupled receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	adenoreceptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	melatonin receptor type 1A	0.0104	0.0338	0.1311
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.2581	0.2321
Leishmania major	hypothetical protein, conserved	0.0051	0	0.5
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0104	0.0338	0.0924
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	myosin xvIII	0.0104	0.0338	0.0924
Brugia malayi	putative neuropeptide receptor	0.0104	0.0338	0.1311
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0104	0.0338	0.0924
Echinococcus granulosus	neutral amino acid transporter	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	biogenic amine receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	neuropeptide F-like receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Serotonin receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0104	0.0338	0.1311
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	0.2581	0.2321
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0104	0.0338	0.0924
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0457	0.2581	0.2321
Schistosoma mansoni	biogenic amine receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0104	0.0338	0.0924
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0	0.5
Schistosoma mansoni	hypothetical protein	0.0104	0.0338	0.0924
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0457	0.2581	0.2321
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	0.2581	0.2321
Loa Loa (eye worm)	G-protein coupled receptor	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0104	0.0338	0.0924
Echinococcus multilocularis	geminin	0.0344	0.1862	0.1578
Loa Loa (eye worm)	neuropeptide F receptor	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	ORL1-like opioid receptor	0.0104	0.0338	0.1311
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0457	0.2581	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	sulfakinin receptor protein	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Brugia malayi	neuropeptide F receptor	0.0104	0.0338	0.1311
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	0.2581	0.2321
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0202	0.0965	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Brugia malayi	RE15519p	0.0104	0.0338	0.1311
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0	0.5
Brugia malayi	G protein-coupled receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	opsin-like receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0099	0.031	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Treponema pallidum	glutamate/aspartate transporter	0.0202	0.0965	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	follicle stimulating hormone receptor	0.0104	0.0338	0.1311
Trypanosoma brucei	PAB1-binding protein , putative	0.0051	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0104	0.0338	0.1311
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Melatonin receptor type 1A	0.0104	0.0338	0.1311
Schistosoma mansoni	biogenic amine receptor	0.0104	0.0338	0.0924
Brugia malayi	larval opioid receptor	0.0104	0.0338	0.1311
Chlamydia trachomatis	glutamate symporter	0.0457	0.2581	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0104	0.0338	0.0924
Treponema pallidum	glutamate transporter	0.0202	0.0965	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0457	0.2581	1
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0202	0.0965	0.3459
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0457	0.2581	0.2321
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	neuropeptide f receptor 76f	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	neuropeptide receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0202	0.0965	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Brugia malayi	Dopamine receptor protein 1	0.0104	0.0338	0.1311
Brugia malayi	Dopamine receptor protein 2	0.0104	0.0338	0.1311
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Trypanosoma cruzi	PAB1-binding protein , putative	0.0051	0	0.5
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.2581	0.2321
Brugia malayi	G-protein coupled receptor	0.0104	0.0338	0.1311
Echinococcus granulosus	neutral amino acid transporter A	0.0457	0.2581	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Schistosoma mansoni	growth hormone secretagogue receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0104	0.0338	0.0924
Brugia malayi	neuropeptide F receptor	0.0104	0.0338	0.1311
Echinococcus granulosus	excitatory amino acid transporter 3	0.0457	0.2581	1
Loa Loa (eye worm)	TYRA-2 protein	0.0104	0.0338	0.1311
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	hypothetical protein	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	excitatory amino acid transporter	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0104	0.0338	0.1311
Brugia malayi	AKH receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0104	0.0338	0.0924
Brugia malayi	GnHR receptor homolog	0.0104	0.0338	0.1311
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0104	0.0338	0.0924
Schistosoma mansoni	opsin-like receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	neuropeptide receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0104	0.0338	0.1311
Schistosoma mansoni	hypothetical protein	0.0344	0.1862	0.7092
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Plasmodium falciparum	ataxin-2 like protein, putative	0.0051	0	0.5
Brugia malayi	Serotonin receptor	0.0104	0.0338	0.1311
Echinococcus granulosus	geminin	0.0344	0.1862	0.6796
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0202	0.0965	0.3459
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.031	0.1201
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	amine GPCR	0.0104	0.0338	0.0924
Brugia malayi	putative neuropeptide receptor NPR1	0.0104	0.0338	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0457	0.2581	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0104	0.0338	0.1311
Loa Loa (eye worm)	G-protein coupled receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	opsin-like receptor	0.0104	0.0338	0.0924
Schistosoma mansoni	neuropeptide receptor	0.0104	0.0338	0.0924
Brugia malayi	G protein-coupled receptor F59B2.13	0.0104	0.0338	0.1311
Echinococcus granulosus	neutral amino acid transporter A	0.0457	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	amine GPCR	0.0104	0.0338	0.0924
Schistosoma mansoni	hypothetical protein	0.0344	0.1862	0.7092
Brugia malayi	Excitatory amino acid transporter	0.0457	0.2581	1
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	amine GPCR	0.0104	0.0338	0.0924
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	0.2581	0.2321
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	0.2581	1
Schistosoma mansoni	amine GPCR	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Schistosoma mansoni	hypothetical protein	0.0104	0.0338	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0068	0.011	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0338	0.1311
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	0.2581	0.2321
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0104	0.0338	0.1311
Schistosoma mansoni	neuropeptide receptor	0.0104	0.0338	0.0924
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0104	0.0338	0.1311
Schistosoma mansoni	amine GPCR	0.0104	0.0338	0.0924
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.031	0.1201
Loa Loa (eye worm)	neuropeptide F receptor	0.0104	0.0338	0.1311
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0104	0.0338	0.0924
Brugia malayi	hypothetical protein	0.0104	0.0338	0.1311

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2	ChEMBL.	16165356
IC50 (binding)	= 1.5 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3	ChEMBL.	16165356
IC50 (binding)	= 2 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1	ChEMBL.	16165356

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: 430726

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 345062