Detailed information for compound 82543

Basic information

Technical information
  • TDR Targets ID: 82543
  • Name: 2-[4-[2-acetamido-3-[[5-[[(2S)-4-ethylsulfany l-1-hydroxy-1-oxobutan-2-yl]amino]-5-oxopenty l]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino] benzoic acid
  • MW: 686.772 | Formula: C33H42N4O10S
  • H donors: 6 H acceptors: 10 LogP: 3.04 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCSCC[C@@H](C(=O)O)NC(=O)CCCCNC(=O)C(Cc1ccc(c(c1)CC)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C
  • InChi: 1S/C33H42N4O10S/c1-4-22-18-21(13-14-26(22)37(30(41)33(46)47)27-11-7-6-10-23(27)31(42)43)19-25(35-20(3)38)29(40)34-16-9-8-12-28(39)36-24(32(44)45)15-17-48-5-2/h6-7,10-11,13-14,18,24-25H,4-5,8-9,12,15-17,19H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)/t24-,25?/m0/s1
  • InChiKey: FHVZPHJYSOAMGV-SKCDSABHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanyl-propyl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
  • 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-(ethylthio)propyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
  • 2-[[4-[2-acetamido-3-[[5-[[(2S)-4-ethylsulfanyl-1-hydroxy-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid
  • 2-[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-(ethylthio)propyl]amino]-5-keto-pentyl]amino]-3-keto-propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
  • 2-[[4-[2-acetamido-3-[[5-[[(2S)-4-ethylsulfanyl-1-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethylphenyl]-oxaloamino]benzoic acid
  • 2-[[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-ethylsulfanyl-propyl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-oxalo-amino]benzoic acid
  • 2-[[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-(ethylthio)propyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethylphenyl]-oxaloamino]benzoic acid
  • 2-[[4-[2-acetamido-3-[[5-[[(1S)-1-carboxy-3-(ethylthio)propyl]amino]-5-keto-pentyl]amino]-3-keto-propyl]-2-ethyl-phenyl]-oxalo-amino]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 2 Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni protein tyrosine phosphatase protein tyrosine phosphatase, non-receptor type 2 410 aa 335 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 0.8716 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0434 0.8716 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 0.8716 0.8931
Loa Loa (eye worm) hypothetical protein 0.0465 0.976 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 0.8716 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 0.8716 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.9 Inhibition of PTP1B ChEMBL. 19385614
Ki (binding) = 0.13 uM Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B) ChEMBL. 12749891
Ki (binding) = 0.13 uM Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B) ChEMBL. 12749891
Ki (binding) = 0.51 uM Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP) ChEMBL. 12749891
Ki (binding) = 0.51 uM Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP) ChEMBL. 12749891

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

2 literature references were collected for this gene.

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