TDR Targets

Basic information

Technical information

TDR Targets ID: 210526
Name: (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimeth ylphenyl)ethenyl]pyrrolidine-2-carboxylic aci d
MW: 303.353 | Formula: C17H21NO4
H donors: 3 H acceptors: 4 LogP: 0.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)c1ccc(c(c1)C)C
InChi: 1S/C17H21NO4/c1-9-4-5-12(6-10(9)2)11(3)14-8-18-16(17(21)22)13(14)7-15(19)20/h4-6,13-14,16,18H,3,7-8H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChiKey: YEMPBSWFUWVNMI-LZWOXQAQSA-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,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)vinyl]pyrrolidine-2-carboxylic acid
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)vinyl]-2-pyrrolidinecarboxylic acid
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)vinyl]proline

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate receptor ionotropic kainate 2	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, ionotropic, kainate 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 1 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	NMDA receptor	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor delta-2 subunit precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 3 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Drosophila melanogaster	Glutamate receptor IA	Glutamate receptor ionotropic kainate 2	908 aa	907 aa	35.3 %
Drosophila melanogaster	Glutamate receptor IIB	Glutamate receptor ionotropic kainate 2	908 aa	868 aa	29.6 %
Drosophila melanogaster	NMDA receptor 2	Glutamate receptor ionotropic kainate 2	908 aa	884 aa	22.9 %
Echinococcus multilocularis	glutamate receptor 2	Glutamate receptor ionotropic kainate 2	908 aa	846 aa	30.0 %
Onchocerca volvulus	Putative 39S ribosomal protein L45, mitochondrial	Glutamate receptor ionotropic kainate 2	908 aa	836 aa	32.9 %
Echinococcus granulosus	glutamate receptor 2	Glutamate receptor ionotropic kainate 2	908 aa	846 aa	29.9 %
Brugia malayi	Glutamate receptor 2 precursor	glutamate receptor, ionotropic, kainate 2	892 aa	839 aa	31.8 %
Onchocerca volvulus		Glutamate receptor ionotropic kainate 2	908 aa	849 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	glutamate receptor AMPA	0.0091	0.0067	0.0225
Loa Loa (eye worm)	hypothetical protein	0.3895	1	1
Brugia malayi	MH2 domain containing protein	0.0137	0.0187	0.0138
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0084	0.0049	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0091	0.0067	0.0018
Giardia lamblia	Thymus-specific serine protease precursor	0.0084	0.0049	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0129	0.0168	0.2015
Leishmania major	mitochondrial DNA polymerase beta	0.0318	0.066	0.0447
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0318	0.066	0.0613
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0332	0.3984
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0127	0.0162	0.1944
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0599	0.1393	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0318	0.066	0.0613
Schistosoma mansoni	glutamate receptor NMDA	0.0117	0.0137	0.1121
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0084	0.0049	0.5
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0384	0.0833	0.0787
Echinococcus granulosus	glutamate receptor 2	0.0117	0.0137	0.1644
Loa Loa (eye worm)	hypothetical protein	0.0384	0.0833	0.0787
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.0067	0.0225
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0084	0.0049	0.5
Echinococcus multilocularis	NMDA receptor	0.0127	0.0162	0.1944
Echinococcus multilocularis	glutamate receptor 2	0.0091	0.0067	0.0801
Loa Loa (eye worm)	hypothetical protein	0.1676	0.4205	0.4176
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0049	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0556	0.1283	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0077	0.0031	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0091	0.0067	0.0018
Schistosoma mansoni	glutamate receptor kainate	0.0165	0.0262	0.2712
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0167	0.0267	0.1886
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0084	0.0049	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0332	0.3984
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0384	0.0833	1
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0084	0.0049	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0127	0.0162	0.1944
Loa Loa (eye worm)	glutamate receptor 2	0.0091	0.0067	0.0018
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0332	0.3984
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0084	0.0049	0.0589
Giardia lamblia	Serine peptidase, putative	0.0084	0.0049	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0091	0.0067	0.0225
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Mycobacterium ulcerans	hypothetical protein	0.0167	0.0267	0.1733
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.015	0.0223	0.0175
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0077	0.0031	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0204	0.0363	0.4355
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.3895	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0127	0.0162	0.1944
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0117	0.0137	0.1644
Chlamydia trachomatis	glutamine binding protein	0.0077	0.0031	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	0.0187	0.0138
Loa Loa (eye worm)	hypothetical protein	0.1991	0.5028	0.5004
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	0.0187	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0384	0.0833	0.0787
Brugia malayi	NNMT/PNMT/TEMT family protein	0.1676	0.4205	0.4176
Schistosoma mansoni	glutamate receptor AMPA	0.0091	0.0067	0.0225
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0384	0.0833	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0332	0.3984
Trypanosoma brucei	C-8 sterol isomerase, putative	0.3895	1	1
Loa Loa (eye worm)	hypothetical protein	0.1676	0.4205	0.4176
Schistosoma mansoni	ATP-binding cassette transporter	0.0091	0.0067	0.0225
Leishmania major	C-8 sterol isomerase-like protein	0.3895	1	1
Onchocerca volvulus		0.0084	0.0049	0.5
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0084	0.0049	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0049	0.5
Schistosoma mansoni	glutamate receptor kainate	0.0165	0.0262	0.2712
Echinococcus multilocularis	glutamate receptor 2	0.0117	0.0137	0.1644
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.0067	0.0801
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0084	0.0049	0.0589
Brugia malayi	Glutamate receptor 2 precursor	0.0091	0.0067	0.0018
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0384	0.0833	1
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1676	0.4205	0.4176
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0192	0.0332	0.3984
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.0067	0.0801
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0192	0.0332	0.3984
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0599	0.1393	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5
Loa Loa (eye worm)	hypothetical protein	0.0384	0.0833	0.0787
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0318	0.066	0.0447
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0084	0.0049	0.5
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0077	0.0031	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0129	0.0168	0.2015
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0117	0.0137	0.1644
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0084	0.0049	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.3 nM	Inhibition of [3H]-kainate binding at rat forebrain ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Ki (binding)	= 2.3 nM	Inhibition of [3H]-kainate binding at rat forebrain ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Ki (binding)	= 107.8 nM	Inhibition of [3H]-kainate binding at ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Ki (binding)	= 107.8 nM	Inhibition of [3H]-kainate binding at ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 50 %	Electrophysiological activity at 1 microM domoate from HEK293 cells transfected with ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 50 %	Electrophysiological activity at 1 microM domoate from HEK293 cells transfected with ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 89 %	Electrophysiological activity at 10 microM domoate from HEK293 cells transfected with Ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 89 %	Electrophysiological activity at 10 microM domoate from HEK293 cells transfected with Ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 98 %	Electrophysiological activity at 30 microM domoate from HEK293 cells transfected with ionotropic glutamate receptor kainate 2	ChEMBL.	8809152
Response (functional)	= 98 %	Electrophysiological activity at 30 microM domoate from HEK293 cells transfected with ionotropic glutamate receptor kainate 2	ChEMBL.	8809152

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: CHEMBL334119
PubChem: 10266964

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 210526