Detailed information for compound 416884

Basic information

Technical information
  • TDR Targets ID: 416884
  • Name: (5-chloropyridin-3-yl) 1-benzofuran-2-carboxy late
  • MW: 273.671 | Formula: C14H8ClNO3
  • H donors: 0 H acceptors: 2 LogP: 3.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cncc(c1)OC(=O)c1cc2c(o1)cccc2
  • InChi: 1S/C14H8ClNO3/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
  • InChiKey: QHBWMDVARYUYJW-UHFFFAOYSA-N  

Network

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Synonyms

  • (5-chloro-3-pyridyl) benzofuran-2-carboxylate
  • 2-benzofurancarboxylic acid (5-chloro-3-pyridyl) ester
  • coumaril (5-chloro-3-pyridyl) ester
  • benzofuran-2-carboxylic acid (5-chloro-3-pyridyl) ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
SARS coronavirus SARS coronavirus 3C-like proteinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense Macro domain containing protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Plasmodium knowlesi Appr-1-p processing domain protein Get druggable targets OG5_127054 All targets in OG5_127054
Plasmodium falciparum Appr-1-p processing domain protein Get druggable targets OG5_127054 All targets in OG5_127054
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_127054 All targets in OG5_127054
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_127054 All targets in OG5_127054
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127054 All targets in OG5_127054
Giardia lamblia Protein LRP16 Get druggable targets OG5_127054 All targets in OG5_127054
Trypanosoma cruzi Macro domain containing protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Neospora caninum hypothetical protein Get druggable targets OG5_127054 All targets in OG5_127054
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_127054 All targets in OG5_127054
Plasmodium yoelii ATPase associated with chromosome architecture/replication Get druggable targets OG5_127054 All targets in OG5_127054
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127054 All targets in OG5_127054
Trypanosoma congolense Macro domain containing protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Brugia malayi Appr-1-p processing enzyme family protein Get druggable targets OG5_127054 All targets in OG5_127054
Trypanosoma cruzi Macro domain containing protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127054 All targets in OG5_127054
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_127054 All targets in OG5_127054
Toxoplasma gondii macro domain-containing protein Get druggable targets OG5_127054 All targets in OG5_127054
Candida albicans potential Appr-1-p processing enzyme family member Get druggable targets OG5_127054 All targets in OG5_127054
Echinococcus multilocularis MACRO domain containing protein 2 Get druggable targets OG5_127054 All targets in OG5_127054
Plasmodium berghei Appr-1-p processing domain protein Get druggable targets OG5_127054 All targets in OG5_127054
Echinococcus granulosus MACRO domain containing protein 2 Get druggable targets OG5_127054 All targets in OG5_127054
Echinococcus granulosus MACRO domain containing protein 2 Get druggable targets OG5_127054 All targets in OG5_127054
Trypanosoma brucei Macro domain containing protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative Get druggable targets OG5_127054 All targets in OG5_127054
Echinococcus multilocularis MACRO domain containing protein 2 Get druggable targets OG5_127054 All targets in OG5_127054
Mycobacterium tuberculosis Possible lipoprotein LppD Get druggable targets OG5_127054 All targets in OG5_127054
Mycobacterium ulcerans lipoprotein LppD Get druggable targets OG5_127054 All targets in OG5_127054
Candida albicans potential Appr-1-p processing enzyme family member Get druggable targets OG5_127054 All targets in OG5_127054
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127054 All targets in OG5_127054

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) TK/ROR protein kinase 0.2782 0.6713 0.7121
Brugia malayi Kringle domain containing protein 0.2782 0.6713 0.7121
Toxoplasma gondii PAN domain-containing protein 0.1504 0.2659 0.3961
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.3637 0.9427 0.9407
Brugia malayi Trypsin family protein 0.0768 0.0323 0.0343
Onchocerca volvulus 0.0768 0.0323 0.0343
Echinococcus granulosus glycoprotein Antigen 5 0.0883 0.0688 0.057
Loa Loa (eye worm) hypothetical protein 0.0768 0.0323 0.0343
Loa Loa (eye worm) hypothetical protein 0.0768 0.0323 0.0343
Echinococcus granulosus enteropeptidase 0.0883 0.0688 0.057
Echinococcus granulosus tissue type plasminogen activator 0.2782 0.6713 1
Mycobacterium ulcerans hypothetical protein 0.0768 0.0323 0.5
Echinococcus multilocularis Mastin 0.0883 0.0688 0.057
Onchocerca volvulus 0.0682 0.0048 0.0051
Onchocerca volvulus 0.0768 0.0323 0.0343
Brugia malayi Muscle positioning protein 4 0.0682 0.0048 0.0051
Echinococcus multilocularis enteropeptidase 0.0883 0.0688 0.057
Onchocerca volvulus 0.3637 0.9427 1
Onchocerca volvulus 0.2869 0.6989 0.7414
Onchocerca volvulus 0.2782 0.6713 0.7121
Loa Loa (eye worm) hypothetical protein 0.3637 0.9427 1
Brugia malayi Trypsin family protein 0.3637 0.9427 1
Loa Loa (eye worm) hypothetical protein 0.0768 0.0323 0.0343
Loa Loa (eye worm) hypothetical protein 0.0682 0.0048 0.0051
Loa Loa (eye worm) hypothetical protein 0.3637 0.9427 1
Onchocerca volvulus 0.0768 0.0323 0.0343
Plasmodium vivax cysteine repeat modular protein 1, putative 0.2782 0.6713 0.5
Onchocerca volvulus 0.0768 0.0323 0.0343
Leishmania major hypothetical protein, conserved 0.2782 0.6713 0.5
Brugia malayi Trypsin family protein 0.0768 0.0323 0.0343
Echinococcus granulosus Mastin 0.0883 0.0688 0.057
Loa Loa (eye worm) hypothetical protein 0.0768 0.0323 0.0343
Toxoplasma gondii PAN domain-containing protein 0.1504 0.2659 0.3961
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.086 0.0613 0.03
Brugia malayi Trypsin-like protease protein 5 0.0768 0.0323 0.0343
Schistosoma mansoni hypothetical protein 0.2782 0.6713 0.6603
Brugia malayi hypothetical protein 0.0768 0.0323 0.0343
Toxoplasma gondii kringle domain-containing protein 0.2782 0.6713 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0768 0.0323 0.0343
Loa Loa (eye worm) hypothetical protein 0.0768 0.0323 0.0343
Loa Loa (eye worm) trypsin family protein 0.0768 0.0323 0.0343
Echinococcus multilocularis glycoprotein Antigen 5 0.0883 0.0688 0.057
Echinococcus multilocularis tissue type plasminogen activator 0.2782 0.6713 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0883 0.0688 0.0377
Brugia malayi Trypsin family protein 0.0768 0.0323 0.0343
Onchocerca volvulus 0.0768 0.0323 0.0343
Loa Loa (eye worm) hypothetical protein 0.2782 0.6713 0.7121
Trypanosoma cruzi hypothetical protein, conserved 0.2782 0.6713 0.5
Brugia malayi Protein kinase domain containing protein 0.2782 0.6713 0.7121
Plasmodium falciparum cysteine repeat modular protein 1 0.2782 0.6713 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM Inhibition of SARS coronavirus 3C-like protease ChEMBL. 17381079
IC50 (binding) = 170 nM Inhibition of SARS coronavirus 3C-like protease ChEMBL. 17381079
Inhibition (binding) = 94 % Inhibition of SARS coronavirus His-3C-like protease at 100 uM ChEMBL. 17381079
Inhibition (binding) = 94 % Inhibition of SARS coronavirus His-3C-like protease at 100 uM ChEMBL. 17381079

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.