Detailed information for compound 110997

Basic information

Technical information
  • TDR Targets ID: 110997
  • Name: ethyl [1]benzofuro[2,3-c]pyridine-3-carboxyla te
  • MW: 241.242 | Formula: C14H11NO3
  • H donors: 0 H acceptors: 2 LogP: 3.15 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ncc2c(c1)c1ccccc1o2
  • InChi: 1S/C14H11NO3/c1-2-17-14(16)11-7-10-9-5-3-4-6-12(9)18-13(10)8-15-11/h3-8H,2H2,1H3
  • InChiKey: PMHIHKUUKVLSBG-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl benzofuro[2,3-c]pyridine-3-carboxylate
  • 3-benzofuro[2,3-c]pyridinecarboxylic acid ethyl ester
  • benzofuro[2,3-c]pyridine-3-carboxylic acid ethyl ester
  • ethyl [1]benzoxolo[3,2-d]pyridine-3-carboxylate
  • ethyl benzofurano[3,2-d]pyridine-3-carboxylate
  • 3-benzofurano[3,2-d]pyridinecarboxylic acid ethyl ester
  • benzofurano[3,2-d]pyridine-3-carboxylic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL References
Rattus norvegicus GABA-A receptor; anion channel 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0657 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0657 1 1
Onchocerca volvulus 0.0038 0 0.5
Brugia malayi Dihydrofolate reductase 0.0657 1 1
Onchocerca volvulus 0.0038 0 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0657 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0657 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0251 0.3448 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0251 0.3448 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0657 1 0.5
Onchocerca volvulus 0.0038 0 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0251 0.3448 0.5
Echinococcus granulosus dihydrofolate reductase 0.0657 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0251 0.3448 0.5
Schistosoma mansoni dihydrofolate reductase 0.0657 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0657 1 1
Onchocerca volvulus 0.0038 0 0.5
Onchocerca volvulus 0.0038 0 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0251 0.3448 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0251 0.3448 0.5
Onchocerca volvulus 0.0038 0 0.5
Onchocerca volvulus Putative nachr subunit 0.0038 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -3.964 Binding affinity for rat benzodiazepine receptor inverse agonist site ChEMBL. 8667357
IC50 (binding) = -3.964 Binding affinity towards benzodiazepine receptor inverse agonist site by the displacement of [3H]-Diazepam in rat cerebral cortical membranes. ChEMBL. 8411009
IC50 (binding) = 5.07 Inhibition of the compound was determined on Benzodiazepine receptor ChEMBL. 9435905
IC50 (binding) = 9200 nM In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat cerebral cortical membranes ChEMBL. 2167977
IC50 (binding) = 9200 nM In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat cerebral cortical membranes ChEMBL. 2167977
Log 1/IC50 (binding) = -3.964 Binding affinity for rat benzodiazepine receptor inverse agonist site ChEMBL. 8667357
Log 1/IC50 (binding) = -3.964 Binding affinity towards benzodiazepine receptor inverse agonist site by the displacement of [3H]-Diazepam in rat cerebral cortical membranes. ChEMBL. 8411009
Log IC50 (binding) = 5.07 Inhibition of the compound was determined on Benzodiazepine receptor ChEMBL. 9435905

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

4 literature references were collected for this gene.

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