TDR Targets

Basic information

Technical information

TDR Targets ID: 931874
Name: (2S)-2-amino-4-[[4-(2-methylphenyl)phenyl]ami no]-4-oxobutanoic acid
MW: 298.336 | Formula: C17H18N2O3
H donors: 3 H acceptors: 3 LogP: -0.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C[C@@H](C(=O)O)N)Nc1ccc(cc1)c1ccccc1C
InChi: 1S/C17H18N2O3/c1-11-4-2-3-5-14(11)12-6-8-13(9-7-12)19-16(20)10-15(18)17(21)22/h2-9,15H,10,18H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
InChiKey: COQZBTDDWHZQFD-HNNXBMFYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2S)-2-amino-4-[[4-(2-methylphenyl)phenyl]amino]-4-oxo-butanoic acid
(2S)-2-amino-4-keto-4-[[4-(2-methylphenyl)phenyl]amino]butyric acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	solute carrier family 1 (glial high affinity glutamate transporter), member 3	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 1 (glial high affinity glutamate transporter), member 2	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 1 (neuronal/epithelial high affinity glutamate transporter, system Xag), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	Excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	Excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	excitatory amino acid transporter 3	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	neutral amino acid transporter A	Get druggable targets OG5_126739	All targets in OG5_126739
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	excitatory amino acid transporter 2	Get druggable targets OG5_126739	All targets in OG5_126739
Loa Loa (eye worm)	excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Onchocerca volvulus	Excitatory amino acid transporter homolog	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	Excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	Excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	Get druggable targets OG5_126739	All targets in OG5_126739
Schistosoma japonicum	Excitatory amino acid transporter 2, putative	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	neutral amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Theileria parva	glutamate transporter, putative	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	sodium:dicarboxylate symporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	sodium:dicarboxylate symporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	excitatory amino acid transporter 2	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	neutral amino acid transporter A	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	neutral amino acid transporter A	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	neutral amino acid transporter A	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	excitatory amino acid transporter 2	Get druggable targets OG5_126739	All targets in OG5_126739
Brugia malayi	Excitatory amino acid transporter	Get druggable targets OG5_126739	All targets in OG5_126739
Chlamydia trachomatis	glutamate symporter	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	neutral amino acid transporter A	Get druggable targets OG5_126739	All targets in OG5_126739
Schistosoma japonicum	ko:K05613 solute carrier family 1 (glial high affinity glutamate transporter),, putative	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus multilocularis	excitatory amino acid transporter 2	Get druggable targets OG5_126739	All targets in OG5_126739
Echinococcus granulosus	excitatory amino acid transporter 3	Get druggable targets OG5_126739	All targets in OG5_126739
Schistosoma japonicum	ko:K05614 solute carrier family 1 (glial high affinity glutamate transporter),, putative	Get druggable targets OG5_126739	All targets in OG5_126739

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
Brugia malayi	Tubulin alpha chain	0.0053	0.0576	0.0576
Mycobacterium tuberculosis	Probable C4-dicarboxylate-transport transmembrane protein DctA	0.0457	1	0.5
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0202	0.4059	0.4059
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0053	0.0576	1
Echinococcus multilocularis	tubulin alpha chain	0.0053	0.0576	0.0576
Brugia malayi	alpha-tubulin	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin alpha 1C chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0457	1	1
Schistosoma mansoni	alpha tubulin	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin subunit TubB	0.0053	0.0576	0.0576
Loa Loa (eye worm)	tubulin alpha 2	0.0041	0.0285	0.0285
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus granulosus	tubulin alpha chain	0.0053	0.0576	0.0576
Treponema pallidum	glutamate/aspartate transporter	0.0202	0.4059	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0053	0.0576	0.0576
Echinococcus multilocularis	neutral amino acid transporter excitatory amino acid transporter	0.0202	0.4059	0.4059
Echinococcus multilocularis	excitatory amino acid transporter 3	0.0457	1	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Trypanosoma brucei	alpha tubulin	0.0053	0.0576	1
Trypanosoma brucei	alpha tubulin	0.0053	0.0576	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0053	0.0576	1
Loa Loa (eye worm)	tubulin alpha chain	0.0053	0.0576	0.0576
Loa Loa (eye worm)	tubulin alpha 2	0.0041	0.0285	0.0285
Echinococcus granulosus	tubulin alpha 3 chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0053	0.0576	0.0576
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0457	1	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Echinococcus granulosus	excitatory amino acid transporter 3	0.0457	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0053	0.0576	0.0576
Brugia malayi	Tubulin alpha-2 chain	0.0053	0.0576	0.0576
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0037	0.0196	0.3406
Brugia malayi	tubulin alpha chain - mouse	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin alpha chain	0.0053	0.0576	0.0576
Treponema pallidum	glutamate transporter	0.0202	0.4059	0.5
Echinococcus granulosus	neutral amino acid transporter A	0.0457	1	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0053	0.0576	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0053	0.0576	0.0576
Schistosoma mansoni	alpha tubulin	0.0053	0.0576	0.0576
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0576	0.0576
Echinococcus granulosus	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0053	0.0576	0.0576
Plasmodium falciparum	alpha tubulin 1	0.0053	0.0576	1
Toxoplasma gondii	alpha-tubulin I, putative	0.0053	0.0576	1
Trypanosoma cruzi	alpha tubulin, putative	0.0053	0.0576	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Schistosoma mansoni	solute carrier family 1 (glial high affinity glutamate transporter	0.0457	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin alpha 1C chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0041	0.0285	0.0285
Entamoeba histolytica	tubulin alpha-1 chain	0.0053	0.0576	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0041	0.0285	0.494
Loa Loa (eye worm)	excitatory amino acid transporter	0.0457	1	1
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Echinococcus granulosus	sodium:dicarboxylate symporter	0.0457	1	1
Schistosoma mansoni	sodium/dicarboxylate symporter-related	0.0202	0.4059	0.4059
Chlamydia trachomatis	glutamate symporter	0.0457	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0053	0.0576	0.0576
Brugia malayi	Tubulin alpha-2 chain	0.0053	0.0576	0.0576
Toxoplasma gondii	alpha tubulin TUBA1	0.0053	0.0576	1
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	1	1
Echinococcus granulosus	neutral amino acid transporter A	0.0457	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0053	0.0576	1
Echinococcus granulosus	tubulin alpha chain	0.0053	0.0576	0.0576
Plasmodium vivax	tubulin alpha chain, putative	0.0053	0.0576	1
Echinococcus multilocularis	hypothetical protein	0.0053	0.0576	0.0576
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus granulosus	alpha tubulin	0.0053	0.0576	0.0576
Loa Loa (eye worm)	alpha-tubulin	0.0053	0.0576	0.0576
Echinococcus multilocularis	neutral amino acid transporter A	0.0457	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0053	0.0576	0.0576
Echinococcus multilocularis	tubulin alpha 1C chain	0.0053	0.0576	0.0576
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0037	0.0196	0.0196
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0285	0.0285
Leishmania major	alpha tubulin	0.0053	0.0576	1
Giardia lamblia	Alpha-tubulin	0.0053	0.0576	1
Echinococcus multilocularis	tubulin alpha chain	0.0053	0.0576	0.0576
Trichomonas vaginalis	tubulin beta chain, putative	0.0053	0.0576	1
Schistosoma mansoni	alpha tubulin	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin alpha chain	0.0053	0.0576	0.0576
Onchocerca volvulus	Excitatory amino acid transporter homolog	0.0457	1	0.5
Echinococcus granulosus	excitatory amino acid transporter 2	0.0457	1	1
Echinococcus multilocularis	excitatory amino acid transporter 2	0.0457	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	tubulin alpha 3 chain	0.0053	0.0576	0.0576
Giardia lamblia	Alpha-tubulin	0.0053	0.0576	1
Echinococcus granulosus	neutral amino acid transporter	0.0457	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0053	0.0576	0.0576
Wolbachia endosymbiont of Brugia malayi	Na+/H+-dicarboxylate symporter	0.0457	1	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0053	0.0576	0.0576
Schistosoma mansoni	tubulin subunit alpha	0.0053	0.0576	0.0576
Loa Loa (eye worm)	alpha-tubulin	0.0053	0.0576	0.0576
Leishmania major	alpha tubulin	0.0053	0.0576	1
Plasmodium falciparum	alpha tubulin 2	0.0053	0.0576	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0053	0.0576	0.0576
Echinococcus granulosus	Excitatory amino acid transporter	0.0457	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0053	0.0576	0.0576
Echinococcus granulosus	tubulin alpha chain	0.0053	0.0576	0.0576
Brugia malayi	tubulin alpha-2 chain	0.0053	0.0576	0.0576
Plasmodium vivax	tubulin alpha chain, putative	0.0053	0.0576	1
Trypanosoma brucei	alpha tubulin	0.0053	0.0576	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0053	0.0576	0.0576
Echinococcus multilocularis	Excitatory amino acid transporter	0.0457	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0196	0.0196
Leishmania major	alpha tubulin	0.0053	0.0576	1
Leishmania major	alpha tubulin	0.0053	0.0576	1
Echinococcus multilocularis	sodium:dicarboxylate symporter	0.0202	0.4059	0.4059
Trypanosoma brucei	alpha tubulin	0.0053	0.0576	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 2	ChEMBL.	16165356
IC50 (binding)	= 2 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 1	ChEMBL.	16165356
IC50 (binding)	= 10 uM	Inhibitory concentration against glutamate uptake in HEK cells expressing human Excitatory amino acid transporter 3	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: CHEMBL2113110

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 931874