Detailed information for compound 737605

Basic information

Technical information
  • TDR Targets ID: 737605
  • Name: 2-(1H-indol-3-ylsulfanyl)acetic acid
  • MW: 207.249 | Formula: C10H9NO2S
  • H donors: 2 H acceptors: 2 LogP: 2.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CSc1c[nH]c2c1cccc2
  • InChi: 1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)
  • InChiKey: MVTHCDJJTYSGFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1H-indol-3-ylthio)acetic acid
  • 2-(1H-indol-3-ylsulfanyl)ethanoic acid
  • MLS000068615
  • SMR000122976
  • (1H-Indol-3-ylsulfanyl)-acetic acid
  • EU-0085245
  • CBKinase1_013006
  • BAS 00679615
  • A1917/0080585
  • (1H-Indol-3-ylsulfanyl)acetic acid
  • Oprea1_215628
  • Acetic acid, 2-(3-indolylthio)-
  • CBKinase1_000606
  • Oprea1_523508

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0168 0.2397 0.2397
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0349 0.0123
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0349 0.0123
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0.0463 1
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Schistosoma mansoni BC026374 protein (S09 family) 0.0103 0.127 0.1065
Loa Loa (eye worm) carboxylesterase 0.0609 1 1
Brugia malayi Latrophilin receptor protein 2 0.0053 0.0414 0.0414
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Brugia malayi latrophilin 2 splice variant baaae 0.0115 0.1479 0.1479
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0103 0.127 0.5199
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Schistosoma mansoni neuroligin 3 (S09 family) 0.0103 0.127 0.1065
Echinococcus granulosus para nitrobenzyl esterase 0.0103 0.127 0.1065
Echinococcus multilocularis para nitrobenzyl esterase 0.0103 0.127 0.1065
Brugia malayi Carboxylesterase family protein 0.0103 0.127 0.127
Echinococcus granulosus neuroligin 0.0103 0.127 0.1065
Echinococcus multilocularis acetylcholinesterase 0.0609 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Echinococcus granulosus acetylcholinesterase 0.0609 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0103 0.127 0.5199
Brugia malayi Carboxylesterase family protein 0.0103 0.127 0.127
Schistosoma mansoni hypothetical protein 0.0053 0.0414 0.0189
Onchocerca volvulus Glucosylceramidase homolog 0.0197 0.2893 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0463 0.0481
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0159 0.2232 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.2333 0.2333
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0622 0.0403
Echinococcus multilocularis neuroligin 0.0103 0.127 0.1065
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0349 0.0349
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Schistosoma mansoni jumonji domain containing protein 0.0065 0.0622 0.0403
Schistosoma mansoni hypothetical protein 0.0053 0.0414 0.0189
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.0414 0.0414
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0622 0.0622
Giardia lamblia Kinase, CMGC MAPK 0.0056 0.0463 0.0481
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Schistosoma mansoni hypothetical protein 0.0115 0.1479 0.1279
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.0463 0.0463
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0043 0.0229 0.4946
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.0414 0.0189
Schistosoma mansoni hypothetical protein 0.0357 0.5652 0.555
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.127 0.1065
Loa Loa (eye worm) hypothetical protein 0.0053 0.0414 0.0414
Brugia malayi Calcitonin receptor-like protein seb-1 0.0168 0.2397 0.2397
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0349 0.0349
Brugia malayi hypothetical protein 0.0103 0.127 0.127
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0103 0.127 0.1065
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0325 0.5097 1
Loa Loa (eye worm) hypothetical protein 0.0609 1 1
Echinococcus multilocularis muscleblind protein 0.0165 0.2333 0.2153
Brugia malayi exodeoxyribonuclease III family protein 0.0043 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0168 0.2397 0.2397
Echinococcus granulosus BC026374 protein S09 family 0.0103 0.127 0.1065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0349 0.0123
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0159 0.2232 1
Brugia malayi Carboxylesterase family protein 0.0609 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.0229 1
Echinococcus multilocularis geminin 0.0357 0.5652 0.555
Schistosoma mansoni hypothetical protein 0.0053 0.0414 0.0189
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0065 0.0622 0.0403
Giardia lamblia Fructose-bisphosphate aldolase 0.0325 0.5097 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.127 0.1065
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0463 0.0481
Loa Loa (eye worm) carboxylesterase 0.0103 0.127 0.127
Loa Loa (eye worm) acetylcholinesterase 1 0.0609 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0103 0.127 0.2139
Trichomonas vaginalis glucosylceramidase, putative 0.0208 0.3076 0.5849
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.1763 0.1763
Treponema pallidum fructose-bisphosphate aldolase 0.0325 0.5097 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0463 1
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0349 0.0123
Loa Loa (eye worm) hypothetical protein 0.0165 0.2333 0.2333
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0056 0.0463 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0349 0.0123
Brugia malayi jmjC domain containing protein 0.0065 0.0622 0.0622
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.1763 0.1763
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Loa Loa (eye worm) hypothetical protein 0.0115 0.1479 0.1479
Echinococcus granulosus GPCR family 2 0.0053 0.0414 0.0189
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0053 0.0414 0.0189
Echinococcus multilocularis GPCR, family 2 0.0053 0.0414 0.0189
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0103 0.127 0.1065
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Mycobacterium tuberculosis Carboxylesterase LipT 0.0103 0.127 0.5199
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.03 0.4674 0.4674
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.0463 0.024
Trypanosoma brucei protein kinase, putative 0.0056 0.0463 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0053 0.0414 0.0189
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.0414 0.0189
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.0463 0.024
Echinococcus multilocularis lysine specific demethylase 5A 0.0065 0.0622 0.0403
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0168 0.2397 0.2397
Trichomonas vaginalis glucosylceramidase, putative 0.0208 0.3076 0.5849
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0463 0.024
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0056 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0609 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.03 0.4674 0.4674
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0043 0.0229 0.4946
Brugia malayi MAP kinase sur-1 0.0056 0.0463 0.0463
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0463 1
Echinococcus granulosus lysine specific demethylase 5A 0.0065 0.0622 0.0403
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0103 0.127 0.1065
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0056 0.0463 1
Schistosoma mansoni acetylcholinesterase 0.0103 0.127 0.1065
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0349 0.0123
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0043 0.0229 0.4946
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Echinococcus multilocularis acetylcholinesterase 0.0609 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0065 0.0622 0.0403
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0043 0.0229 0.5
Brugia malayi Carboxylesterase family protein 0.0103 0.127 0.127
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0043 0.0229 0.4946
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0325 0.5097 1
Echinococcus granulosus muscleblind protein 0.0165 0.2333 0.2153
Echinococcus multilocularis muscleblind protein 1 0.0165 0.2333 0.2153
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0103 0.127 0.1065
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Echinococcus granulosus acetylcholinesterase 0.0609 1 1
Schistosoma mansoni hypothetical protein 0.0053 0.0414 0.0189
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0349 0.0123
Schistosoma mansoni hypothetical protein 0.0357 0.5652 0.555
Echinococcus granulosus geminin 0.0357 0.5652 0.555
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0043 0.0229 0.0229
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Loa Loa (eye worm) hypothetical protein 0.0103 0.127 0.127
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0609 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.0463 0.024
Toxoplasma gondii exonuclease III APE 0.0043 0.0229 0.4946
Mycobacterium ulcerans carboxylesterase, LipT 0.0103 0.127 0.5199
Schistosoma mansoni gliotactin 0.0103 0.127 0.1065
Brugia malayi jmjC domain containing protein 0.0065 0.0622 0.0622
Brugia malayi Muscleblind-like protein 0.0165 0.2333 0.2333
Loa Loa (eye worm) carboxylesterase 0.0103 0.127 0.127
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0622 0.0403
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0325 0.5097 1
Echinococcus granulosus carboxylesterase 5A 0.0609 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.0229 1
Echinococcus multilocularis carboxylesterase 5A 0.0609 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0463 0.0481
Trichomonas vaginalis glucosylceramidase, putative 0.0197 0.2893 0.5473
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0056 0.0463 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0463 0.0481
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.0414 0.0414
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0056 0.0463 1
Trichomonas vaginalis glucosylceramidase, putative 0.03 0.4674 0.9131
Brugia malayi MH2 domain containing protein 0.0132 0.1763 0.1763
Brugia malayi Carboxylesterase family protein 0.0103 0.127 0.127
Trichomonas vaginalis spcc417.12 protein, putative 0.0103 0.127 0.2139
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.0463 0.024
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0159 0.2232 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

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

No literature references available for this target.

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