TDR Targets

Basic information

Technical information

TDR Targets ID: 1719675
Name: 2-(2-sulfanylethyl)benzoic acid
MW: 182.239 | Formula: C9H10O2S
H donors: 1 H acceptors: 2 LogP: 2 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: SCCc1ccccc1C(=O)O
InChi: 1S/C9H10O2S/c10-9(11)8-4-2-1-3-7(8)5-6-12/h1-4,12H,5-6H2,(H,10,11)
InChiKey: OYNMQTZKBJYUNY-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

2-(2-mercaptoethyl)benzoic 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
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	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
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
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0081	0.3653	0.3418
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0081	0.3653	0.3418
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0081	0.3653	0.6214
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0081	0.3653	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.5569	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0081	0.3653	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0081	0.3653	0.3418
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0081	0.3653	0.6214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0081	0.3653	0.3653
Brugia malayi	orphan nuclear receptor NR2E1	0.0038	0.0508	0.1392
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0081	0.3653	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0043	0.0845	0.0665
Loa Loa (eye worm)	DR-78	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0081	0.3653	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0043	0.0845	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0081	0.3653	1
Loa Loa (eye worm)	steroid hormone receptor	0.0081	0.3653	0.3653
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Echinococcus granulosus	calcium activated potassium channel variant	0.0044	0.092	0.131
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Onchocerca volvulus	Protein ultraspiracle homolog	0.0081	0.3653	1
Brugia malayi	ecdysone receptor	0.0038	0.0508	0.1392
Schistosoma mansoni	retinoic acid receptor RXR	0.0081	0.3653	0.6214
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0081	0.3653	0.6214
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0038	0.0508	0.0508
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0081	0.3653	0.3418
Echinococcus multilocularis	calcium activated potassium channel variant	0.0044	0.092	0.0448
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0043	0.0845	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor-like 1	0.0043	0.0845	0.2314
Schistosoma mansoni	coup transcription factor	0.0081	0.3653	0.6214
Schistosoma mansoni	RAR-like nuclear receptor	0.0081	0.3653	0.6214
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0081	0.3653	0.3418
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0081	0.3653	0.6214
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Brugia malayi	photoreceptor-specific nuclear receptor	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Loa Loa (eye worm)	hypothetical protein	0.0111	0.5861	0.5861
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0081	0.3653	0.3653
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0081	0.3653	0.6214
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Loa Loa (eye worm)	nuclear hormone receptor	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0081	0.3653	0.3653
Brugia malayi	nuclear receptor NHR-88	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0845	0.0845
Brugia malayi	steroid hormone receptor	0.0081	0.3653	1
Echinococcus multilocularis	FTZ F1 alpha	0.0081	0.3653	0.3418
Schistosoma mansoni	nuclear hormone receptor	0.0081	0.3653	0.6214
Brugia malayi	nuclear hormone receptor family member odr-7	0.0038	0.0508	0.1392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0845	0.0845
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0081	0.3653	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.9707	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0081	0.3653	0.6214
Onchocerca volvulus		0.0081	0.3653	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0043	0.0845	0.1071
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0044	0.092	0.092
Brugia malayi	Nuclear hormone receptor-like 1	0.0081	0.3653	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0081	0.3653	1
Brugia malayi	nuclear hormone receptor	0.0081	0.3653	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0038	0.0508	0.0508
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0038	0.0508	0.1392
Brugia malayi	nuclear receptor NHR-67	0.0038	0.0508	0.1392
Onchocerca volvulus	Bile acid receptor homolog	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.3653	0.3653
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0081	0.3653	1
Schistosoma mansoni	thyroid hormone receptor	0.0081	0.3653	0.6214
Loa Loa (eye worm)	hypothetical protein	0.0152	0.8907	0.8907
Brugia malayi	Nuclear hormone receptor-like 1	0.0043	0.0845	0.2314
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0845	0.0845
Brugia malayi	nuclear receptor NHR-88	0.0038	0.0508	0.1392
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0081	0.3653	1
Brugia malayi	hypothetical protein	0.0043	0.0845	0.2314
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0081	0.3653	1
Schistosoma mansoni	thyroid hormone receptor	0.0081	0.3653	0.6214
Brugia malayi	nuclear receptor RXR	0.0043	0.0845	0.2314
Echinococcus multilocularis	potassium large conductance calcium activated	0.0047	0.1162	0.0711
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0845	0.0845
Brugia malayi	tailless protein	0.0038	0.0508	0.1392
Echinococcus granulosus	potassium large conductance calcium activated	0.0047	0.1162	0.208
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0081	0.3653	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0038	0.0508	0.1392
Echinococcus granulosus	ecdysone induced protein 78C	0.0081	0.3653	1
Brugia malayi	nuclear hormone receptor	0.0038	0.0508	0.1392
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0081	0.3653	1
Brugia malayi	hypothetical protein	0.0043	0.0845	0.2314
Brugia malayi	ecdysteroid receptor	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Brugia malayi	Steroid receptor seven-up type 2	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0845	0.0845
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0081	0.3653	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0081	0.3653	1
Brugia malayi	hypothetical protein	0.0038	0.0508	0.1392
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0081	0.3653	0.3653
Echinococcus multilocularis	ecdysone induced protein 78C	0.0081	0.3653	0.3418
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0081	0.3653	0.3418
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0081	0.3653	1
Brugia malayi	Nuclear hormone receptor E75	0.0038	0.0508	0.1392
Echinococcus granulosus	FTZ F1 alpha	0.0081	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0508	0.0508
Echinococcus multilocularis	calcium activated potassium channel	0.0047	0.1162	0.0711
Schistosoma mansoni	calcium-activated potassium channel	0.0044	0.092	0.0814
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0043	0.0845	0.0845
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0081	0.3653	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0081	0.3653	0.3653
Brugia malayi	hypothetical protein	0.0038	0.0508	0.1392
Brugia malayi	conserved hypotetical protein	0.0038	0.0508	0.1392
Schistosoma mansoni	calcium-activated potassium channel	0.0047	0.1162	0.1293
Brugia malayi	Nuclear hormone receptor E75	0.0038	0.0508	0.1392
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0081	0.3653	1
Brugia malayi	nuclear receptor RXR	0.0038	0.0508	0.1392
Echinococcus granulosus	calcium activated potassium channel	0.0047	0.1162	0.208
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0081	0.3653	0.6214
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0081	0.3653	0.3418

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 930 nM	Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay	ChEMBL.	22642259

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: CHEMBL2152558

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 1719675