TDR Targets

Basic information

Technical information

TDR Targets ID: 1717058
Name: 2-(4-carboxyphenyl)-6-(2-sulfanylethyl)benzoi c acid
MW: 302.345 | Formula: C16H14O4S
H donors: 2 H acceptors: 4 LogP: 3.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: SCCc1cccc(c1C(=O)O)c1ccc(cc1)C(=O)O
InChi: 1S/C16H14O4S/c17-15(18)12-6-4-10(5-7-12)13-3-1-2-11(8-9-21)14(13)16(19)20/h1-7,21H,8-9H2,(H,17,18)(H,19,20)
InChiKey: VWSHPCDVNPNFRR-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-(4-carboxyphenyl)-6-(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
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	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
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
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
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

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
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0637	0.1694
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1418	0.3772
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5656	0.6502
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1418	0.163
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0637	0.5
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0159	0.0424
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0914	0.1495
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0914	0.6445
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0159	0.0183
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0637	0.1694
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0637	0.1694
Trichomonas vaginalis	set domain proteins, putative	0.0256	1	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0159	0.1125
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1418	0.3772
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0159	0.0261
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1541	0.1772
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0159	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0159	0.0261
Brugia malayi	hypothetical protein	0.0039	0.0914	0.105
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0159	0.5
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0159	0.1125
Brugia malayi	Pre-SET motif family protein	0.0032	0.0637	0.0732
Echinococcus granulosus	dna polymerase eta	0.0021	0.0159	0.1125
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.0914	1
Plasmodium vivax	SET domain protein, putative	0.0032	0.0637	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1541	0.1772
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0159	0.0183
Schistosoma mansoni	hypothetical protein	0.0039	0.0914	0.2431
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1418	0.3772
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0159	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0159	0.0424
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0828	0.0952
Entamoeba histolytica	hypothetical protein	0.0039	0.0914	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1418	0.232
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1418	0.163
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1541	0.1772
Trypanosoma brucei	unspecified product	0.0021	0.0159	0.5
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0167	0.6277	0.7216
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.87	1
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0107	0.3759	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0159	0.0183
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0637	0.1694
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.0914	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0637	0.1042
Brugia malayi	Pre-SET motif family protein	0.0225	0.87	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0159	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0828	0.2203
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0637	0.4491
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0159	0.5
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0163	0.6111	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0587	0.4141
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0637	0.1042
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1418	0.232
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0159	0.0183
Entamoeba histolytica	hypothetical protein	0.0039	0.0914	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1541	0.1772
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0159	0.0261
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0159	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0637	0.0732
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1418	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0159	0.5
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0159	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Leishmania major	DNA polymerase eta, putative	0.0021	0.0159	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0828	0.0952
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0159	0.5
Loa Loa (eye worm)	hypothetical protein	0.0111	0.3925	0.4512
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0914	0.2431
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0159	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1418	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 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: CHEMBL2152562

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1717058