TDR Targets

Basic information

Technical information

TDR Targets ID: 1378918
Name: (2S)-2-amino-2-[3-(carboxymethyl)phenyl]propa noic acid
MW: 223.225 | Formula: C11H13NO4
H donors: 3 H acceptors: 4 LogP: -2.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cc1cccc(c1)[C@@](C(=O)O)(N)C
InChi: 1S/C11H13NO4/c1-11(12,10(15)16)8-4-2-3-7(5-8)6-9(13)14/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChiKey: FPWPDMVACFGSQX-NSHDSACASA-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

(2S)-2-amino-2-[3-(carboxymethyl)phenyl]propionic acid
NCGC00024829-01
Tocris-0856

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0551	0.3021	0.3021
Brugia malayi	latrophilin 2 splice variant baaae	0.1191	0.677	0.677
Brugia malayi	hypothetical protein	0.013	0.0554	0.0554
Trypanosoma cruzi	PAB1-binding protein , putative	0.0202	0.0973	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0188	0.0623
Schistosoma mansoni	Smad4	0.0116	0.047	0.0695
Brugia malayi	MH1 domain containing protein	0.0116	0.047	0.047
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0551	0.3021	1
Schistosoma mansoni	smad1 5 8 and	0.0116	0.047	0.0695
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0055	0.0081
Loa Loa (eye worm)	MH1 domain-containing protein	0.0052	0.0095	0.0095
Echinococcus multilocularis	smad	0.0116	0.047	0.1557
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0551	0.3021	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0068	0.0188	0.0278
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0059	0.0136	0.0136
Echinococcus granulosus	regulator of G protein signaling 7	0.0059	0.0136	0.0449
Mycobacterium ulcerans	glutaminase	0.0268	0.1359	0.5
Schistosoma mansoni	hypothetical protein	0.0551	0.3021	0.4463
Trichomonas vaginalis	glutaminase, putative	0.0268	0.1359	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0521	0.2844	0.9415
Echinococcus granulosus	smad	0.0116	0.047	0.1557
Loa Loa (eye worm)	glutaminase 2	0.0268	0.1359	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0973	0.0973
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0052	0.0095	0.0234
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0052	0.0095	0.0313
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0551	0.3021	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1743	1	1
Echinococcus granulosus	GPCR family 2	0.0551	0.3021	1
Loa Loa (eye worm)	hypothetical protein	0.0725	0.4038	0.4038
Loa Loa (eye worm)	hypothetical protein	0.0551	0.3021	0.3021
Brugia malayi	regulator of G-protein signaling egl-10	0.0059	0.0136	0.0136
Loa Loa (eye worm)	TAR-binding protein	0.0521	0.2844	0.2844
Loa Loa (eye worm)	MH2 domain-containing protein	0.0052	0.0095	0.0095
Plasmodium falciparum	ataxin-2 like protein, putative	0.0202	0.0973	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0068	0.0188	0.0623
Schistosoma mansoni	glutaminase	0.0268	0.1359	0.2008
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0551	0.3021	0.3021
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0167	0.0167
Plasmodium vivax	ataxin-2 like protein, putative	0.0202	0.0973	1
Brugia malayi	MH2 domain containing protein	0.0116	0.047	0.047
Schistosoma mansoni	Smad4	0.0052	0.0095	0.014
Loa Loa (eye worm)	glutaminase	0.0268	0.1359	0.1359
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0521	0.2844	0.2844
Schistosoma mansoni	hypothetical protein	0.0551	0.3021	0.4463
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0055	0.0081
Schistosoma mansoni	regulator of G protein signaling	0.0059	0.0136	0.02
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0055	0.0182
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1743	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0235	0.1165	0.3855
Loa Loa (eye worm)	MH2 domain-containing protein	0.1703	0.9764	0.9764
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0068	0.0188	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0521	0.2844	0.4202
Loa Loa (eye worm)	transcription factor SMAD2	0.1703	0.9764	0.9764
Brugia malayi	hypothetical protein	0.0202	0.0973	0.0973
Brugia malayi	Latrophilin receptor protein 2	0.0551	0.3021	0.3021
Entamoeba histolytica	hypothetical protein	0.0235	0.1165	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0188	0.0623
Schistosoma mansoni	hypothetical protein	0.0551	0.3021	0.4463
Onchocerca volvulus		0.0297	0.1532	0.3795
Echinococcus granulosus	mothers against decapentaplegic 2	0.0052	0.0095	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0297	0.1532	0.1532
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0116	0.047	0.1557
Echinococcus granulosus	regulator of G protein signaling 7	0.0059	0.0136	0.0449
Brugia malayi	MH2 domain containing protein	0.1703	0.9764	0.9764
Entamoeba histolytica	hypothetical protein	0.0235	0.1165	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0521	0.2844	0.4202
Toxoplasma gondii	LsmAD domain-containing protein	0.0202	0.0973	1
Schistosoma mansoni	hypothetical protein	0.0091	0.0321	0.0475
Trypanosoma cruzi	PAB1-binding protein , putative	0.0202	0.0973	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0055	0.0182
Echinococcus granulosus	expressed protein	0.0451	0.2431	0.8047
Schistosoma mansoni	transcription factor LCR-F1	0.0235	0.1165	0.172
Brugia malayi	Isocitrate dehydrogenase	0.0068	0.0188	0.0188
Entamoeba histolytica	hypothetical protein	0.0235	0.1165	0.5
Brugia malayi	N-terminal motif family protein	0.0725	0.4038	0.4038
Schistosoma mansoni	hypothetical protein	0.0551	0.3021	0.4463
Schistosoma mansoni	tar DNA-binding protein	0.0521	0.2844	0.4202
Schistosoma mansoni	z-protein (S1r protein)	0.0059	0.0136	0.02
Brugia malayi	MH1 domain containing protein	0.0116	0.047	0.047
Echinococcus multilocularis	isocitrate dehydrogenase	0.0068	0.0188	0.0623
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0116	0.047	0.0695
Echinococcus multilocularis	regulator of G protein signaling 7	0.0059	0.0136	0.0449
Schistosoma mansoni	hypothetical protein	0.0235	0.1165	0.172
Loa Loa (eye worm)	RNA binding protein	0.0521	0.2844	0.2844
Echinococcus granulosus	Smad4	0.0116	0.047	0.1557
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0068	0.0188	0.0188
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0055	0.0182
Echinococcus multilocularis	GPCR, family 2	0.0551	0.3021	1
Schistosoma mansoni	tar DNA-binding protein	0.0521	0.2844	0.4202
Brugia malayi	isocitrate dehydrogenase	0.0068	0.0188	0.0188
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0055	0.0055
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0055	0.0182
Brugia malayi	hypothetical protein	0.0235	0.1165	0.1165
Schistosoma mansoni	smad1 5 8 and	0.0116	0.047	0.0695
Brugia malayi	hypothetical protein	0.0297	0.1532	0.1532
Brugia malayi	MH2 domain containing protein	0.0052	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.1191	0.677	0.677
Brugia malayi	MH1 domain containing protein	0.0064	0.0167	0.0167
Brugia malayi	RNA recognition motif domain containing protein	0.0521	0.2844	0.2844
Schistosoma mansoni	Smad4	0.0052	0.0095	0.014
Leishmania major	hypothetical protein, conserved	0.0202	0.0973	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0095	0.0095
Echinococcus multilocularis	expressed protein	0.0451	0.2431	0.8047
Echinococcus granulosus	tar DNA binding protein	0.0521	0.2844	0.9415
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.047	0.047
Entamoeba histolytica	hypothetical protein	0.0235	0.1165	0.5
Loa Loa (eye worm)	nuclear factor I	0.0064	0.0167	0.0167
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0068	0.0188	0.0623
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0116	0.047	0.1557
Trypanosoma brucei	PAB1-binding protein , putative	0.0202	0.0973	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0551	0.3021	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0235	0.1165	0.3855
Loa Loa (eye worm)	MH1 domain-containing protein	0.0116	0.047	0.047
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0091	0.0321	0.1064
Echinococcus multilocularis	Smad4	0.0116	0.047	0.1557
Schistosoma mansoni	smad	0.0052	0.0095	0.014
Echinococcus multilocularis	regulator of G protein signaling 7	0.0059	0.0136	0.0449
Plasmodium falciparum	ataxin-2 like protein, putative	0.0202	0.0973	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0068	0.0188	0.0623
Brugia malayi	MH1 domain containing protein	0.0064	0.0167	0.0167
Brugia malayi	glutaminase DH11.1	0.0268	0.1359	0.1359
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0052	0.0095	0.0313
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0091	0.0321	0.1064
Toxoplasma gondii	isocitrate dehydrogenase	0.0068	0.0188	0.1932
Echinococcus granulosus	mothers against decapentaplegic 5	0.0116	0.047	0.1557
Toxoplasma gondii	isocitrate dehydrogenase	0.0068	0.0188	0.1932
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0136	0.0136
Echinococcus granulosus	mothers against decapentaplegic 6	0.0052	0.0095	0.0313
Brugia malayi	RNA binding protein	0.0521	0.2844	0.2844
Schistosoma mansoni	smad	0.0116	0.047	0.0695
Brugia malayi	TAR-binding protein	0.0521	0.2844	0.2844
Brugia malayi	Smad1	0.0116	0.047	0.047
Echinococcus granulosus	tm gpcr rhodopsin	0.0531	0.29	0.96
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0725	0.4038	1
Loa Loa (eye worm)	hypothetical protein	0.1743	1	1
Schistosoma mansoni	hypothetical protein	0.1191	0.677	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0531	0.29	0.96
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0116	0.047	0.1557
Loa Loa (eye worm)	Smad1	0.0116	0.047	0.047
Schistosoma mansoni	smad1 5 8 and	0.0116	0.047	0.0695
Schistosoma mansoni	tar DNA-binding protein	0.0521	0.2844	0.4202
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0055	0.0055
Brugia malayi	mothers against decapentaplegic homolog 3	0.0052	0.0095	0.0095
Brugia malayi	MH2 domain containing protein	0.0116	0.047	0.047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0055	0.0081

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-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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 19.95262315 uM	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)	= 39.81071706 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
Potency (ADMET)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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: CHEMBL1514219

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1378918