TDR Targets

Basic information

Technical information

TDR Targets ID: 1268998
Name: 1-[(2-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: SCCc1c(C(=O)O)n(c2c1cccc2)Cc1ccccc1C(=O)O
InChi: 1S/C19H17NO4S/c21-18(22)13-6-2-1-5-12(13)11-20-16-8-4-3-7-14(16)15(9-10-25)17(20)19(23)24/h1-8,25H,9-11H2,(H,21,22)(H,23,24)
InChiKey: NZCQAIHWIMBPHI-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-[(2-carboxyphenyl)methyl]-3-(2-mercaptoethyl)-2-indolecarboxylic acid
1-(2-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
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	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
Candida albicans	hypothetical protein	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
Loa Loa (eye worm)	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
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4953	0.4953
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0311	1	1
Trypanosoma brucei	cytochrome P450, putative	0.002	0	0.5
Leishmania major	cytochrome p450-like protein	0.002	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.002	0	0.5
Schistosoma mansoni	zinc finger protein	0.0147	0.4347	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0147	0.4347	0.1956
Brugia malayi	nuclear receptor NHR-67	0.0147	0.4347	0.4347
Echinococcus granulosus	FTZ F1 alpha	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.4531	0.4531
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5041	0.5041
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0311	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0311	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Schistosoma mansoni	nuclear hormone receptor	0.0147	0.4347	0.1956
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0311	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0147	0.4347	0.4347
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.002	0	0.5
Schistosoma mansoni	nuclear receptor nhr-48	0.0147	0.4347	0.1956
Schistosoma mansoni	retinoic acid receptor RXR	0.0311	1	1
Schistosoma mansoni	nuclear receptor	0.0147	0.4347	0.1956
Schistosoma mansoni	nuclear receptor	0.0147	0.4347	0.1956
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0311	1	1
Schistosoma mansoni	coup transcription factor	0.0311	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0051	0.1065	0.1065
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Brugia malayi	nuclear receptor RXR	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor-like 1	0.0164	0.4953	0.4953
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0311	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0164	0.4953	0.1071
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0311	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0311	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0311	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0164	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Schistosoma mansoni	nuclear hormone receptor	0.0311	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0311	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0311	1	1
Brugia malayi	Cytochrome P450 family protein	0.0051	0.1065	0.1065
Echinococcus multilocularis	ecdysone induced protein 78C	0.0311	1	1
Brugia malayi	nuclear receptor NHR-88	0.0311	1	1
Brugia malayi	nuclear hormone receptor	0.0147	0.4347	0.4347
Brugia malayi	orphan nuclear receptor NR2E1	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0311	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0311	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0311	1	1
Brugia malayi	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3109	0.3109
Loa Loa (eye worm)	nuclear hormone receptor	0.0147	0.4347	0.4347
Onchocerca volvulus	Bile acid receptor homolog	0.0311	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0164	0.4953	0.2818
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0311	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0164	0.4953	0.1071
Brugia malayi	nuclear receptor RXR	0.0164	0.4953	0.4953
Brugia malayi	nuclear hormone receptor	0.0311	1	1
Brugia malayi	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0311	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0311	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0147	0.4347	0.1956
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0311	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0311	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0311	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor E75	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor-like 1	0.0311	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0311	1	1
Brugia malayi	hypothetical protein	0.0164	0.4953	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4953	0.4953
Brugia malayi	nuclear hormone receptor family member odr-7	0.0147	0.4347	0.4347
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0311	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0311	1	1
Onchocerca volvulus		0.0311	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0311	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0164	0.4953	0.4953
Brugia malayi	conserved hypotetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4953	0.4953
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0311	1	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.4905	0.0985
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0147	0.4347	0.4347
Brugia malayi	ecdysone receptor	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4953	0.4953
Schistosoma mansoni	nuclear hormone receptor	0.0147	0.4347	0.1956
Loa Loa (eye worm)	DR-78	0.0147	0.4347	0.4347
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0147	0.4347	0.4347
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0164	0.4953	0.2818
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0311	1	1
Brugia malayi	nuclear receptor NHR-88	0.0147	0.4347	0.4347
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0311	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0311	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0311	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0147	0.4347	0.4347
Loa Loa (eye worm)	steroid hormone receptor	0.0311	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0311	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0311	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0311	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0311	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0311	1	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4953	0.4953
Brugia malayi	steroid hormone receptor	0.0311	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0311	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0311	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.002	0	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0311	1	1
Brugia malayi	tailless protein	0.0147	0.4347	0.4347
Brugia malayi	hypothetical protein	0.0164	0.4953	0.4953
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0311	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0147	0.4347	0.4347
Loa Loa (eye worm)	hypothetical protein	0.0147	0.4347	0.4347
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0311	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0311	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0311	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0311	1	1

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: CHEMBL1288229

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 1268998