Detailed information for compound 1393686

Basic information

Technical information
  • TDR Targets ID: 1393686
  • Name: ethyl 2-[(4-oxothieno[4,5-c]chromene-2-carbon yl)amino]acetate
  • MW: 331.343 | Formula: C16H13NO5S
  • H donors: 1 H acceptors: 3 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)c1cc2c(s1)c1ccccc1oc2=O
  • InChi: 1S/C16H13NO5S/c1-2-21-13(18)8-17-15(19)12-7-10-14(23-12)9-5-3-4-6-11(9)22-16(10)20/h3-7H,2,8H2,1H3,(H,17,19)
  • InChiKey: NUIQRWIJMKUWKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[oxo-(4-oxo-2-thieno[4,5-c]chromenyl)methyl]amino]acetic acid ethyl ester
  • 2-[(4-ketothieno[4,5-c]chromene-2-carbonyl)amino]acetic acid ethyl ester
  • ethyl 2-[(4-oxothieno[4,5-c]chromen-2-yl)carbonylamino]ethanoate
  • EU-0089652
  • C186-0061
  • NCGC00104779-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni deleted in oral cancer 1/cdk2-associated protein-like 0.303 0.3026 0.3589
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Brugia malayi Protein kinase domain containing protein 0.8364 0.843 0.843
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0237 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.8364 0.843 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Echinococcus multilocularis Cyclin dependent kinase 2 associated protein 0.303 0.3026 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.8364 0.843 1
Onchocerca volvulus Diphthamide biosynthesis protein 7 homolog 0.303 0.3026 1
Loa Loa (eye worm) hypothetical protein 0.303 0.3026 0.3589
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.303 0.3026 1
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 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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