TDR Targets

Basic information

Technical information

TDR Targets ID: 1456535
Name: 1-[(3-carboxyphenyl)methyl]-3-(2-sulfanylethy l)indole-2-carboxylic acid
MW: 355.408 | Formula: C19H17NO4S
H donors: 2 H acceptors: 4 LogP: 3.53 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: SCCc1c2ccccc2n(c1C(=O)O)Cc1cccc(c1)C(=O)O
InChi: 1S/C19H17NO4S/c21-18(22)13-5-3-4-12(10-13)11-20-16-7-2-1-6-14(16)15(8-9-25)17(20)19(23)24/h1-7,10,25H,8-9,11H2,(H,21,22)(H,23,24)
InChiKey: XLXNCWBUUZLIGM-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

1-[(3-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-2-indolecarboxylic acid
1-(3-carboxybenzyl)-3-(2-mercaptoethyl)indole-2-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	folate hydrolase (prostate-specific membrane antigen) 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma japonicum	ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative	Get druggable targets OG5_128101	All targets in OG5_128101
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	Get druggable targets OG5_128101	All targets in OG5_128101
Candida albicans	similar to transferrin receptor	Get druggable targets OG5_128101	All targets in OG5_128101
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Candida albicans	hypothetical protein	Get druggable targets OG5_128101	All targets in OG5_128101
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	Get druggable targets OG5_128101	All targets in OG5_128101

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	G-protein alpha subunit	0.001	0.0034	0.0034
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5963	0.5963
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0288	1
Brugia malayi	hypothetical protein	0.001	0.0034	0.0034
Loa Loa (eye worm)	Smad1	0.0017	0.0316	0.0316
Brugia malayi	guanine nucleotide-binding protein G(o), alpha subunit, putative	0.001	0.0034	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.951	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0288	0.0269
Onchocerca volvulus	Fxna peptidase homolog	0.0011	0.0062	0.0039
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0288	0.0288
Schistosoma mansoni	Smad4	0.0017	0.0316	0.0298
Brugia malayi	leucyl aminopeptidase	0.0011	0.0062	0.0062
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Schistosoma mansoni	nicalin (M28 family)	0.0011	0.0062	0.003
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0288	1
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0062	1
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0011	0.0062	0.0039
Echinococcus multilocularis	Smad4	0.0017	0.0316	0.0298
Brugia malayi	MH2 domain containing protein	0.0017	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0111	0.4236	0.4236
Loa Loa (eye worm)	GTP-binding regulatory protein alpha chain	0.001	0.0034	0.0034
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0011	0.0062	0.003
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Echinococcus granulosus	mothers against decapentaplegic 5	0.0017	0.0316	0.0298
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.951	1
Brugia malayi	Guanine nucleotide-binding protein alpha-6 subunit, putative	0.001	0.0034	0.0034
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0015	0.0228	0.7339
Echinococcus granulosus	Smad4	0.0017	0.0316	0.0298
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0017	0.0316	0.0298
Entamoeba histolytica	G protein alpha subunit, putative	0.001	0.0034	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0237	0.951	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0288	0.0269
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0011	0.0062	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.951	1
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0316	0.0298
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0062	1
Brugia malayi	Smad1	0.0017	0.0316	0.0316
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0011	0.0062	0.003
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0288	1
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-6 subunit	0.001	0.0034	0.0034
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0288	0.0269
Loa Loa (eye worm)	leucyl aminopeptidase	0.0011	0.0062	0.0062
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0017	0.0316	0.0298
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0011	0.0062	0.003
Onchocerca volvulus		0.0011	0.0062	0.0039
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0288	0.0288
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0237	0.951	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0249	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0237	0.951	1
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0015	0.0228	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.6417	0.6736
Brugia malayi	guanine nucleotide-binding protein alpha-3 subunit, putative	0.001	0.0034	0.0034
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0017	0.0316	0.0298
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.6583	0.6583
Brugia malayi	guanine nucleotide-binding protein G-o protein alpha subunit	0.001	0.0034	0.0034
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0237	0.951	0.951
Loa Loa (eye worm)	G protein alpha subunit 3	0.001	0.0034	0.0034
Brugia malayi	N-terminal motif family protein	0.0186	0.7378	0.7378
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.0316	0.0316
Loa Loa (eye worm)	heterotrimeric G protein alpha subunit	0.001	0.0034	0.0034
Schistosoma mansoni	smad	0.0017	0.0316	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0062
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0011	0.0062	0.003
Brugia malayi	Guanine nucleotide-binding protein alpha-12 subunit, putative	0.001	0.0034	0.0034
Brugia malayi	MH1 domain containing protein	0.0017	0.0316	0.0316
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0288	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0011	0.0062	0.003
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.0062	1
Loa Loa (eye worm)	hypothetical protein	0.0186	0.7378	0.7378
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.001	0.0034	0.0034
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.0316	0.0316
Brugia malayi	Peptidase family M28 containing protein	0.0011	0.0062	0.0062
Brugia malayi	GTP-binding regulatory protein alpha chain - starfish, putative	0.001	0.0034	0.0034
Brugia malayi	guanine nucleotide-binding protein alpha-7 subunit, putative	0.001	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0062
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0288	0.0269
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0062	0.0062
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0288	1
Echinococcus granulosus	smad	0.0017	0.0316	0.0298
Onchocerca volvulus	Fxna peptidase homolog	0.0011	0.0062	0.0039
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0237	0.951	0.951
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0288	0.0269
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.407	0.4259
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0011	0.0062	0.003
Brugia malayi	MH1 domain containing protein	0.0017	0.0316	0.0316
Brugia malayi	FXNA	0.0011	0.0062	0.0062
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0288	0.5
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0011	0.0062	0.003
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0316	0.0298
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0017	0.0316	0.0298
Schistosoma mansoni	smad1 5 8 and	0.0017	0.0316	0.0298
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0011	0.0062	0.003
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0288	0.0288
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0288	0.0269
Loa Loa (eye worm)	transcription factor SMAD2	0.0249	1	1
Brugia malayi	MH2 domain containing protein	0.0017	0.0316	0.0316
Brugia malayi	Guanine nucleotide-binding protein alpha-3 subunit, putative	0.001	0.0034	0.0034
Loa Loa (eye worm)	guanine nucleotide-binding protein alpha-12 subunit	0.001	0.0034	0.0034
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0237	0.951	1
Brugia malayi	nicalin	0.0011	0.0062	0.0062
Onchocerca volvulus	Fxna peptidase homolog	0.0011	0.0062	0.0039
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0288	0.0269
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0288	1
Echinococcus multilocularis	smad	0.0017	0.0316	0.0298
Loa Loa (eye worm)	hypothetical protein	0.001	0.0034	0.0034
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0186	0.7378	1
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0011	0.0062	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22 nM	Inhibition of GCP2 by top scintillation counter in presence of 30 nM NAA[3]G	ChEMBL.	21074428

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: CHEMBL1288230

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 1456535