TDR Targets

Basic information

Technical information

TDR Targets ID: 29754
Name: 3-(carboxymethyl)-1H-indole-2-carboxylic acid
MW: 219.193 | Formula: C11H9NO4
H donors: 3 H acceptors: 4 LogP: 1.37 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cc1c([nH]c2c1cccc2)C(=O)O
InChi: 1S/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(H,13,14)(H,15,16)
InChiKey: CRMJDDJAUJZUDJ-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

Oprea1_354235
TimTec1_003626
3-Carboxymethyl-1H-indole-2-carboxylic acid
BAS 03384377
A2748/0116769

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate (NMDA) receptor subunit zeta 1	938 aa	822 aa	23.2 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate (NMDA) receptor subunit zeta 1	938 aa	979 aa	23.7 %
Drosophila melanogaster	NMDA receptor 2	Glutamate (NMDA) receptor subunit zeta 1	938 aa	878 aa	27.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0127	0.4441	0.503
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	1
Loa Loa (eye worm)	small heat shock protein	0.0038	0.0442	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2442	0.2712
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0078	0.2246	0.2463
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.1158	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Brugia malayi	Hsp20/alpha crystallin family protein	0.0038	0.0442	0.0358
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Brugia malayi	Hsp20/alpha crystallin family protein	0.0038	0.0442	0.0358
Loa Loa (eye worm)	small heat shock protein	0.0038	0.0442	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2246	0.2481
Plasmodium falciparum	metacaspase-like protein	0.0078	0.2246	0.9197
Onchocerca volvulus	Protein lethal(2)essential for life homolog	0.0038	0.0442	0.0308
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0083	0.2442	0.2693
Onchocerca volvulus		0.0038	0.0442	0.0308
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.1158	0.5
Echinococcus granulosus	nmda type glutamate receptor	0.0127	0.4441	0.5061
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.2246	0.9197
Onchocerca volvulus		0.0038	0.0442	0.0308
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.2903	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.2903	0.3273
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.0155	0.0019
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0083	0.2442	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.2903	0.3255
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0078	0.2246	0.2481
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0139	0.0061
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0078	0.2246	0.9197
Onchocerca volvulus	Protein lethal(2)essential for life homolog	0.0038	0.0442	0.0308
Brugia malayi	Hsp20/alpha crystallin family protein	0.0038	0.0442	0.0358
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0078	0.2246	0.9197
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0083	0.2442	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Schistosoma mansoni	hypothetical protein	0.0038	0.043	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2246	0.2481
Schistosoma mansoni	glutamate receptor NMDA	0.0109	0.3613	0.4063
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.1158	0.1192
Trypanosoma brucei	polo-like protein kinase	0.0093	0.2903	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Onchocerca volvulus	Cell death protein 3 homolog	0.0078	0.2246	0.2137
Plasmodium falciparum	metacaspase 1	0.0078	0.2246	0.9197
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.022	0.863	1
Brugia malayi	small heat shock protein - nematode	0.0038	0.0442	0.0358
Echinococcus multilocularis	caspase 8	0.0078	0.2246	0.2463
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.2903	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Echinococcus multilocularis	nmda type glutamate receptor	0.01	0.321	0.3591
Giardia lamblia	Kinase, PLK	0.0093	0.2903	0.5
Onchocerca volvulus	Protein lethal(2)essential for life homolog	0.0038	0.0442	0.0308
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Brugia malayi	Hsp20/alpha crystallin family protein	0.0038	0.0442	0.0358
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.1158	0.4744
Echinococcus multilocularis	caspase 3	0.0143	0.5163	0.5874
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.3003	0.3389
Schistosoma mansoni	peptidase Clp (S14 family)	0.0083	0.2442	0.2693
Brugia malayi	hypothetical protein	0.0038	0.043	0.0344
Brugia malayi	Probable ClpP-like protease	0.0083	0.2442	0.2712
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	0.5
Plasmodium vivax	SET domain protein, putative	0.0032	0.0139	0.0568
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Brugia malayi	Small heat shock protein OV25-1	0.0038	0.0442	0.0358
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Onchocerca volvulus	Protein lethal(2)essential for life homolog	0.0038	0.0442	0.0308
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0083	0.2442	0.2737
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.043	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0442	0.0358
Echinococcus granulosus	caspase 3	0.0143	0.5163	0.5899
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.2903	1
Brugia malayi	Pre-SET motif family protein	0.022	0.863	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0222	0.8692	1
Onchocerca volvulus		0.0038	0.0442	0.0308
Schistosoma mansoni	caspase-3 (C14 family)	0.0222	0.8692	1
Echinococcus granulosus	caspase	0.0222	0.8692	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Trichomonas vaginalis	set domain proteins, putative	0.0251	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0078	0.2246	0.2463
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0222	0.8692	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0222	0.8692	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Echinococcus granulosus	nmda type glutamate receptor	0.01	0.321	0.363
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.043	0.04
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0093	0.2903	0.2803
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.2903	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0078	0.2246	0.9197
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.2903	0.3232
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Echinococcus granulosus	caspase 2	0.0078	0.2246	0.2509
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.043	0.0341
Echinococcus multilocularis	caspase	0.0222	0.8692	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.2903	0.2295
Loa Loa (eye worm)	small heat shock protein	0.0038	0.0442	0.0358
Echinococcus multilocularis	caspase 2	0.0078	0.2246	0.2463
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.2903	0.3255
Onchocerca volvulus		0.0038	0.0442	0.0308
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.2246	0.1581
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0083	0.2442	1
Echinococcus granulosus	caspase 8	0.0078	0.2246	0.2509
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.1158	0.1246
Plasmodium vivax	metacaspase 1, putative	0.0078	0.2246	0.9197
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0083	0.2442	1
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.2903	0.3232
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0139	0.0568
Brugia malayi	Cell death protein 3 precursor	0.0078	0.2246	0.2481
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	0.5
Loa Loa (eye worm)	small heat shock protein	0.0038	0.0442	0.0358
Schistosoma mansoni	kinase	0.0047	0.0844	0.0825
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581
Brugia malayi	small heat shock protein 12.6, identical	0.0038	0.0442	0.0358
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0083	0.2442	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.3003	0.3349
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0078	0.2246	0.1581

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45.55 uM	Tested for the ability to inhibit [3H]-MK-801 binding to NMDA receptor of rat cortical membranes in the presence of glutamate (1 microM)	ChEMBL.	No reference
IC50 (binding)	= 45.55 uM	Tested for the ability to inhibit [3H]-MK-801 binding to NMDA receptor of rat cortical membranes in the presence of glutamate (1 microM)	ChEMBL.	No reference
Ki (binding)	= 5.24 uM	Tested for the ability to displace [3H]-glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 microM	ChEMBL.	No reference
Ki (binding)	= 5.24 uM	Tested for the ability to displace [3H]-glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 microM	ChEMBL.	No reference
Ki (binding)	= 24.8 uM	Inhibition of strychnine-insensitive [3H]-glycine binding to the N-methyl-D-aspartate glutamate receptor of synaptic plasma membranes(SPM) prepared from rat forebrain	ChEMBL.	1849994
Ki (binding)	= 24.8 uM	Inhibition of strychnine-insensitive [3H]-glycine binding to the N-methyl-D-aspartate glutamate receptor of synaptic plasma membranes(SPM) prepared from rat forebrain	ChEMBL.	1849994
Ki (binding)	= 56 uM	Inhibition of strychnine-insensitive [3H]-glutamate binding to the N-methyl-D-aspartate glutamate receptor of synaptic plasma membranes(SPM) prepared from rat forebrain	ChEMBL.	1849994
Ki (binding)	= 56 uM	Inhibition of strychnine-insensitive [3H]-glutamate binding to the N-methyl-D-aspartate glutamate receptor of synaptic plasma membranes(SPM) prepared from rat forebrain	ChEMBL.	1849994

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: CHEMBL23754
PubChem: 672547

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 29754