Detailed information for compound 738105

Basic information

Technical information
  • TDR Targets ID: 738105
  • Name: 2-[3-(thiophene-2-carbonyl)indol-1-yl]acetic acid
  • MW: 285.318 | Formula: C15H11NO3S
  • H donors: 1 H acceptors: 3 LogP: 3.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cn1cc(c2c1cccc2)C(=O)c1cccs1
  • InChi: 1S/C15H11NO3S/c17-14(18)9-16-8-11(10-4-1-2-5-12(10)16)15(19)13-6-3-7-20-13/h1-8H,9H2,(H,17,18)
  • InChiKey: DUXKHSLBZFKQQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[oxo-(2-thienyl)methyl]-1-indolyl]acetic acid
  • 2-(3-thiophen-2-ylcarbonylindol-1-yl)ethanoic acid
  • SMR000077306
  • [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetic acid
  • CBKinase1_007302
  • CBKinase1_019702
  • BAS 09659192
  • [3-(Thiophene-2-carbonyl)-indol-1-yl]-acetic acid
  • SDCCGMLS-0036640.P002
  • STK179243
  • MLS000064627

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Onchocerca volvulus 0.0161 0.2924 1
Entamoeba histolytica protein kinase, putative 0.0044 0.0475 0.1034
Echinococcus granulosus cGMP dependent protein kinase 1 0.0025 0.0064 0.0213
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0064 0.0213
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0064 0.0213
Entamoeba histolytica PH domain containing protein kinase, putative 0.0024 0.0047 0.0102
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.081 0.081
Loa Loa (eye worm) AGC/AKT protein kinase 0.0044 0.0475 0.0475
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.081 0.081
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0034 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0041 0.0412 0.0412
Schistosoma mansoni hypothetical protein 0.0041 0.0412 0.136
Mycobacterium ulcerans hypothetical protein 0.0024 0.0045 0.5
Echinococcus granulosus nervana 2 0.0023 0.0027 0.009
Echinococcus granulosus rho-associated protein kinase 1 0.0161 0.2924 0.9655
Schistosoma mansoni serine/threonine-protein kinase 0.0024 0.0047 0.0154
Brugia malayi Protein kinase domain containing protein 0.0044 0.0475 0.0475
Entamoeba histolytica protein kinase 2, putative 0.0024 0.0047 0.0102
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0033 0.0252 0.5298
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0024 0.0047 0.0154
Brugia malayi Egg laying defective protein 4 0.0025 0.0064 0.0064
Giardia lamblia Kinase, AGC PKA 0.0024 0.0047 0.5
Toxoplasma gondii AGC kinase 0.0044 0.0475 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0025 0.0064 0.0213
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0044 0.0475 0.0475
Schistosoma mansoni serine/threonine-protein kinase 0.0024 0.0047 0.0154
Echinococcus multilocularis rho associated protein kinase 0.0161 0.2924 0.9655
Trypanosoma brucei rac serine-threonine kinase, putative 0.0044 0.0475 0.5
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Echinococcus granulosus nervana 2 0.0023 0.0027 0.009
Echinococcus multilocularis Glutaredoxin protein 5 0.0023 0.0027 0.009
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0024 0.0047 0.0154
Loa Loa (eye worm) AGC/PKG protein kinase 0.0025 0.0064 0.0064
Echinococcus multilocularis nervana 2 0.0023 0.0027 0.009
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0271 0.571
Loa Loa (eye worm) hypothetical protein 0.006 0.081 0.081
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0024 0.0047 0.5
Brugia malayi Protein kinase domain containing protein 0.0034 0.0271 0.0271
Echinococcus granulosus Glutaredoxin protein 5 0.0023 0.0027 0.009
Echinococcus granulosus serine threonine protein kinase nrc 0.0024 0.0047 0.0154
Echinococcus multilocularis expressed conserved protein 0.0025 0.0064 0.0213
Echinococcus multilocularis nervana 2 0.0023 0.0027 0.009
Plasmodium falciparum cGMP-dependent protein kinase 0.0025 0.0064 1
Entamoeba histolytica protein kinase, putative 0.0044 0.0475 0.1034
Entamoeba histolytica PH domain containing protein kinase, putative 0.0024 0.0047 0.0102
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0025 0.0064 0.0213
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0023 0.0027 0.009
Echinococcus granulosus cGMP dependent protein kinase 0.0025 0.0064 0.0213
Brugia malayi p70 ribosomal S6 kinase beta 0.0044 0.0475 0.0475
Trypanosoma cruzi Protein kinase B 0.0024 0.0047 0.5
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0024 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.0166 0.3028 1
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0271 0.571
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.081 0.081
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0412 0.0412
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Echinococcus granulosus serine/threonine protein kinase 0.0024 0.0047 0.0154
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.05 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0023 0.0027 0.009
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0024 0.0047 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.5395 0.5395
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Echinococcus multilocularis geminin 0.0166 0.3028 1
Echinococcus granulosus geminin 0.0166 0.3028 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.5395 0.5395
Entamoeba histolytica hypothetical protein 0.0241 0.4594 1
Schistosoma mansoni hypothetical protein 0.0166 0.3028 1
Echinococcus multilocularis rac serine:threonine kinase 0.0024 0.0047 0.0154
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0271 0.571
Echinococcus granulosus cGMP dependent protein kinase 1 0.0025 0.0064 0.0213
Trichomonas vaginalis AGC family protein kinase 0.0044 0.0475 1
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.2924 0.9655
Entamoeba histolytica protein kinase, putative 0.0044 0.0475 0.1034

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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