Detailed information for compound 60817

Basic information

Technical information
  • TDR Targets ID: 60817
  • Name: (6R,7R)-3-[(E)-2-methylsulfonylethenyl]-8-oxo -7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-az abicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • MW: 428.503 | Formula: C16H16N2O6S3
  • H donors: 2 H acceptors: 6 LogP: -0.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/S(=O)(=O)C)Cc1cccs1
  • InChi: 1S/C16H16N2O6S3/c1-27(23,24)6-4-9-8-26-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-3-2-5-25-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/b6-4+/t12-,15-/m1/s1
  • InChiKey: DOQRBLOSPGLLCZ-YABQJVKDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6R,7R)-3-[(E)-2-methylsulfonylvinyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R,7R)-3-[(E)-2-methylsulfonylvinyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R,7R)-3-[(E)-2-methylsulfonylethenyl]-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R,7R)-8-keto-3-[(E)-2-mesylvinyl]-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Protein-tyrosine phosphatase 0.0587 0.6957 0.6672
Loa Loa (eye worm) hypothetical protein 0.0473 0.5231 0.4786
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0183 0.0855 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.064 0.7766 0.1704
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.0855 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0473 0.5231 0.4786
Onchocerca volvulus 0.0503 0.569 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.0855 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0788 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0788 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.0855 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0788 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0788 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.0855 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.0855 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.0855 0.5
Loa Loa (eye worm) hypothetical protein 0.0473 0.5231 0.4786
Loa Loa (eye worm) hypothetical protein 0.0557 0.6498 0.6171
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0183 0.0855 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.0855 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.06 ug ml-1 Antibacterial activity of compound was measured against S. aureus A9537 organism ChEMBL. No reference
MIC (functional) = 0.5 ug ml-1 Antibacterial activity of compound was measured against S. aureus (MR) CEF1198 organism ChEMBL. No reference
MIC (functional) = 0.5 ug ml-1 Antibacterial activity of compound was measured against E. coli A15119 organism ChEMBL. No reference
MIC (functional) = 0.5 ug ml-1 Antibacterial activity of compound was measured against K. pneumoniae A9432 organism ChEMBL. No reference
MIC (functional) = 0.5 ug ml-1 Antibacterial activity of compound was measured against E. coli A15119 organism ChEMBL. No reference
MIC (functional) = 4 ug ml-1 Antibacterial activity of compound was measured against S. aureus (MR) A20699 organism 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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