TDR Targets

Basic information

Technical information

TDR Targets ID: 156007
Name: 4-[(1S)-1-amino-2-hydroxy-2-oxoethyl]-3-methy lbenzoic acid
MW: 209.199 | Formula: C10H11NO4
H donors: 3 H acceptors: 4 LogP: -1.81 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(c(c1)C)[C@@H](C(=O)O)N
InChi: 1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChiKey: SGIKDIUCJAUSRD-QMMMGPOBSA-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

4-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]-3-methyl-benzoic acid
4-[(1S)-1-azanyl-2-hydroxy-2-oxo-ethyl]-3-methyl-benzoic acid
4-[(1S)-1-amino-2-hydroxy-2-keto-ethyl]-3-methyl-benzoic acid
alpha-methyl-4-carboxyphenylglycine
NCGC00025067-01
PDSP1_001314
NCGC00025067-02
LY367385
PDSP2_001298
Tocris-1237

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutamate receptor, metabotropic 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095

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 granulosus	neurogenic locus notch protein	0.0054	0.0444	0.1212
Echinococcus multilocularis	slit 2 protein	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0142	0.3362	0.9122
Echinococcus granulosus	acetylcholinesterase	0.0151	0.3661	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0142	0.3362	0.3054
Loa Loa (eye worm)	hypothetical protein	0.0142	0.3362	0.9122
Echinococcus multilocularis	acetylcholinesterase	0.0151	0.3661	1
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Schistosoma mansoni	slit	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Schistosoma mansoni	cell polarity protein	0.0054	0.0444	0.1212
Loa Loa (eye worm)	Notch2	0.0054	0.0444	0.0532
Brugia malayi	Carboxylesterase family protein	0.0151	0.3661	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Echinococcus granulosus	Tolloid protein 1	0.0142	0.3362	0.9185
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Echinococcus granulosus	protein jagged 1	0.0054	0.0444	0.1212
Echinococcus multilocularis	Tolloid protein 1	0.0142	0.3362	0.9185
Loa Loa (eye worm)	hypothetical protein	0.0142	0.3362	0.9122
Echinococcus multilocularis	neurogenic locus notch protein	0.0054	0.0444	0.1212
Echinococcus granulosus	neural cadherin	0.0054	0.0444	0.1212
Echinococcus granulosus	neurogenic locus protein delta	0.0054	0.0444	0.1212
Onchocerca volvulus	Arrow homolog	0.0142	0.3362	1
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Brugia malayi	notch-like transmembrane receptor	0.0054	0.0444	0.0938
Echinococcus multilocularis	neurogenic locus notch protein	0.0054	0.0444	0.1212
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0142	0.3362	0.3054
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0142	0.3362	0.9122
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Brugia malayi	Cadherin domain containing protein	0.0054	0.0444	0.0938
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0151	0.3661	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0142	0.3362	0.9185
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.006	0.0637	0.1102
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Echinococcus multilocularis	protein jagged 1	0.0054	0.0444	0.1212
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Echinococcus multilocularis	notch	0.0054	0.0444	0.1212
Echinococcus granulosus	carboxylesterase 5A	0.0151	0.3661	1
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Echinococcus multilocularis	protein jagged 1	0.0054	0.0444	0.1212
Toxoplasma gondii	PAN domain-containing protein	0.0343	1	1
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Echinococcus multilocularis	neural cadherin	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Echinococcus granulosus	delta-like protein 1	0.0054	0.0444	0.1212
Schistosoma mansoni	septate junction protein	0.0054	0.0444	0.1212
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Echinococcus granulosus	acetylcholinesterase	0.0151	0.3661	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	notch protein	0.0054	0.0444	0.0532
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Brugia malayi	Carboxylesterase family protein	0.0151	0.3661	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0142	0.3362	0.9122
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0637	0.1741
Echinococcus granulosus	neurogenic locus notch protein	0.0054	0.0444	0.1212
Echinococcus multilocularis	fibrillin 1	0.0142	0.3362	0.9185
Echinococcus multilocularis	protein jagged 2	0.0054	0.0444	0.1212
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0142	0.3362	0.9122
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0485	0.1325
Echinococcus multilocularis	neurogenic locus protein delta	0.0054	0.0444	0.1212
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0151	0.3661	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.3661	1
Echinococcus multilocularis	acetylcholinesterase	0.0151	0.3661	1
Echinococcus multilocularis	laminin	0.0142	0.3362	0.9185
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Brugia malayi	Fibulin-1 precursor	0.0142	0.3362	0.916
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Giardia lamblia	High cysteine protein	0.0054	0.0444	0.5
Schistosoma mansoni	hypothetical protein	0.0054	0.0444	0.1212
Brugia malayi	Muscle positioning protein 4	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Brugia malayi	GCC2 and GCC3 family protein	0.0054	0.0444	0.0938
Brugia malayi	Cadherin domain containing protein	0.0054	0.0444	0.0938
Schistosoma mansoni	laminin gamma-3 chain	0.0054	0.0444	0.1212
Echinococcus multilocularis	neurogenic locus protein delta	0.0054	0.0444	0.1212
Echinococcus granulosus	protein jagged 2	0.0054	0.0444	0.1212
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0263	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Schistosoma mansoni	egf-like domain protein	0.0142	0.3362	0.9185
Loa Loa (eye worm)	carboxylesterase	0.0151	0.3661	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0637	0.1741
Echinococcus granulosus	notch	0.0054	0.0444	0.1212
Echinococcus granulosus	protein jagged 2	0.0054	0.0444	0.1212
Brugia malayi	Calcium binding EGF domain containing protein	0.0142	0.3362	0.916
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Echinococcus granulosus	slit 2 protein	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0142	0.3362	0.9122
Echinococcus granulosus	neurogenic locus notch protein 4	0.0054	0.0444	0.1212
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Echinococcus granulosus	protein jagged 1	0.0054	0.0444	0.1212
Loa Loa (eye worm)	acetylcholinesterase 1	0.0151	0.3661	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0142	0.3362	0.9122
Echinococcus granulosus	fibropellin Ia	0.0054	0.0444	0.1212
Echinococcus multilocularis	fibropellin Ia	0.0054	0.0444	0.1212
Brugia malayi	EGF-like domain containing protein	0.0054	0.0444	0.0938
Echinococcus granulosus	laminin	0.0142	0.3362	0.9185
Schistosoma mansoni	notch	0.0054	0.0444	0.1212
Echinococcus multilocularis	carboxylesterase 5A	0.0151	0.3661	1
Brugia malayi	Delta serrate ligand family protein	0.0054	0.0444	0.0938
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0142	0.3362	0.916
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0054	0.0444	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Brugia malayi	Calcium binding EGF domain containing protein	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532
Brugia malayi	Calcium binding EGF domain containing protein	0.0054	0.0444	0.0938
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0444	0.0532

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 31.6227766 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
IC50 (binding)	= 8 uM	Negative allosteric modulation of human mGluR1alpha expressed in syrian hamster AV-12 cells assessed as inhibition of quisqualate-induced phosphoinositide hydrolysis	ChEMBL.	25638496
IC50 (functional)	= 8.8 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	= 8.8 uM	Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.	ChEMBL.	10639281
IC50 (functional)	= 8.8 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	= 8.8 uM	Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.	ChEMBL.	10639281
IC50 (functional)	= 19 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	= 19 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 100 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 100 uM	Compound was tested for it's antagonist activity against Ser152 and Thr175 (Metabotropic glutamate receptor 5)	ChEMBL.	10639281
IC50 (functional)	> 100 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 100 uM	Compound was tested for it's antagonist activity against Ser152 and Thr175 (Metabotropic glutamate receptor 5)	ChEMBL.	10639281
IC50 (functional)	> 300 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 300 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 300 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR5a expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
IC50 (functional)	> 300 uM	Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL94631
PubChem: 5311261

Bibliographic References

2 literature references were 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 156007