Detailed information for compound 1271405

Basic information

Technical information
  • TDR Targets ID: 1271405
  • Name: 1-phenyl-3-(2-sulfanylethyl)indole-2-carboxyl ic acid
  • MW: 297.372 | Formula: C17H15NO2S
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCCc1c(C(=O)O)n(c2c1cccc2)c1ccccc1
  • InChi: 1S/C17H15NO2S/c19-17(20)16-14(10-11-21)13-8-4-5-9-15(13)18(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2,(H,19,20)
  • InChiKey: BEQUXWWHJBCNQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-mercaptoethyl)-1-phenyl-2-indolecarboxylic acid
  • 3-(2-mercaptoethyl)-1-phenyl-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
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
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
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
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0189 0.7176 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.1139 0.1587
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1034 0.1139
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0255 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.6638 0.6638
Schistosoma mansoni hypothetical protein 0.0048 0.1139 0.1587
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Echinococcus multilocularis geminin 0.0189 0.7176 0.7903
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.9081 0.9081
Loa Loa (eye worm) hypothetical protein 0.0152 0.5616 0.5616
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1034 0.1441
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Toxoplasma gondii exonuclease III APE 0.0021 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.3676 0.5122
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1034 0.1139
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1139 0.1139
Loa Loa (eye worm) hypothetical protein 0.0167 0.6251 0.6251
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1034 0.1441
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.6253 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.608 0.6696
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1034 0.1034
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1034 0.1139
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1034 0.1441
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1034 0.1034
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.6253 0.6253
Brugia malayi hypothetical protein 0.0233 0.9081 0.9081
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.9081 1
Schistosoma mansoni hypothetical protein 0.0189 0.7176 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0 0.5
Echinococcus granulosus geminin 0.0189 0.7176 0.7903
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1034 0.1139
Loa Loa (eye worm) hypothetical protein 0.0111 0.3846 0.3846
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.6638 0.6638
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.9081 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6100 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

Bibliographic References

1 literature reference was collected for this gene.

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