Detailed information for compound 75714

Basic information

Technical information
  • TDR Targets ID: 75714
  • Name: 3-(2-carboxyethyl)-4-(trifluoromethyl)-1H-ind ole-2-carboxylic acid
  • MW: 301.218 | Formula: C13H10F3NO4
  • H donors: 3 H acceptors: 4 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1c([nH]c2c1c(ccc2)C(F)(F)F)C(=O)O
  • InChi: 1S/C13H10F3NO4/c14-13(15,16)7-2-1-3-8-10(7)6(4-5-9(18)19)11(17-8)12(20)21/h1-3,17H,4-5H2,(H,18,19)(H,20,21)
  • InChiKey: KWKUGSCNRVCAIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References

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
Giardia lamblia Fructose-bisphosphate aldolase 0.0337 0.2288 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1336 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.0122 0.063 0.0661
Echinococcus multilocularis thymidylate synthase 0.0801 0.5875 0.604
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.0122 0.063 0.0661
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Brugia malayi dihydrofolate reductase family protein 0.1275 0.9532 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1336 1 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0122 0.063 0.0661
Treponema pallidum fructose-bisphosphate aldolase 0.0337 0.2288 1
Loa Loa (eye worm) thymidylate synthase 0.0801 0.5875 0.604
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0165 0.0958 0.1005
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1275 0.9532 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Echinococcus granulosus thymidylate synthase 0.0801 0.5875 0.604
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0122 0.063 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.016 0.0926 0.0971
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Onchocerca volvulus 0.0801 0.5875 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1336 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1275 0.9532 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0165 0.0958 0.1005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0337 0.2288 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0381 0.2631 0.2406
Brugia malayi thymidylate synthase 0.0801 0.5875 0.604
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0801 0.5875 0.6163
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0801 0.5875 0.604
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Treponema pallidum folylpolyglutamate synthetase (folC) 0.016 0.0926 0.1784
Schistosoma mansoni dihydrofolate reductase 0.1275 0.9532 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0337 0.2288 0.5
Echinococcus multilocularis dihydrofolate reductase 0.1275 0.9532 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.0122 0.063 0.0661
Brugia malayi Dihydrofolate reductase 0.1275 0.9532 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1336 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1275 0.9532 1
Chlamydia trachomatis dihydrofolate reductase 0.1275 0.9532 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0122 0.063 0.0661
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1336 1 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.016 0.0926 0.0971
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 0.2288 0.8532
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0122 0.063 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.0122 0.063 0.0661
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0801 0.5875 0.6163
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.016 0.0926 0.0971
Trichomonas vaginalis conserved hypothetical protein 0.0381 0.2631 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0122 0.063 1
Mycobacterium ulcerans thymidylate synthase 0.0801 0.5875 0.6163
Echinococcus granulosus dihydrofolate reductase 0.1275 0.9532 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0165 0.0958 0.1005
Mycobacterium tuberculosis Hypothetical protein 0.0381 0.2631 0.276
Brugia malayi hypothetical protein 0.0381 0.2631 0.2528
Loa Loa (eye worm) dihydrofolate reductase 0.1275 0.9532 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 uM Ability to compete with [3H]-glycine for strychnine-insensitive binding sites on rat cortical and hippocampal membrane ChEMBL. 1534125
IC50 (binding) = 13 uM Ability to compete with [3H]-glycine for strychnine-insensitive binding sites on rat cortical and hippocampal membrane ChEMBL. 1534125

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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