Detailed information for compound 873147

Basic information

Technical information
  • TDR Targets ID: 873147
  • Name: ethyl 2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsul fanyl)acetyl]amino]benzoate
  • MW: 356.399 | Formula: C17H16N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccccc1NC(=O)CSc1nc2c([nH]1)nccc2
  • InChi: 1S/C17H16N4O3S/c1-2-24-16(23)11-6-3-4-7-12(11)19-14(22)10-25-17-20-13-8-5-9-18-15(13)21-17/h3-9H,2,10H2,1H3,(H,19,22)(H,18,20,21)
  • InChiKey: TXTXVSHQJWVJAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylthio)-1-oxoethyl]amino]benzoic acid ethyl ester
  • 2-[[2-(1H-imidazo[4,5-b]pyridin-2-ylthio)acetyl]amino]benzoic acid ethyl ester
  • ethyl 2-[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanoylamino]benzoate
  • E643-0074
  • NCGC00123910-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus lamin 0.0033 0.0186 0.0186
Brugia malayi beta-lactamase family protein 0.0043 0.0306 0.0288
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2891 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0922 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0186 0.0186
Schistosoma mansoni vesicular acetylcholine transporter 0.0922 1 1
Echinococcus multilocularis musashi 0.0033 0.0186 0.0186
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0306 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0306 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0306 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Loa Loa (eye worm) beta-lactamase 0.0043 0.0306 0.0306
Onchocerca volvulus 0.0043 0.0306 0.0123
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0306 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Echinococcus multilocularis lamin 0.0033 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0033 0.0186 0.0186
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0306 0.0306
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0306 0.0123
Brugia malayi beta-lactamase family protein 0.0043 0.0306 0.0288
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0306 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.0032 0.0179 0.0179
Brugia malayi intermediate filament protein 0.0033 0.0186 0.0167
Echinococcus multilocularis lamin dm0 0.0033 0.0186 0.0186
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0306 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0306 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Brugia malayi beta-lactamase 0.0043 0.0306 0.0288
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0186 0.0186
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0306 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0019 0.0019
Echinococcus granulosus intermediate filament protein 0.0033 0.0186 0.0186
Leishmania major hypothetical protein, conserved 0.0043 0.0306 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0306 0.5
Onchocerca volvulus 0.0043 0.0306 0.0123
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0306 0.0123
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0306 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0306 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0306 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0922 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0306 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0306 0.0288
Mycobacterium ulcerans hypothetical protein 0.0043 0.0306 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0922 1 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0306 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0306 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0922 1 1
Echinococcus granulosus lamin dm0 0.0033 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0306 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0186 0.0167
Onchocerca volvulus 0.0043 0.0306 0.0123
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.0043 0.0306 0.0306
Toxoplasma gondii ABC1 family protein 0.0043 0.0306 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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