Detailed information for compound 177848

Basic information

Technical information
  • TDR Targets ID: 177848
  • Name: 3-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylp henoxy)butylamino]-2-[(2-methylpropan-2-yl)ox ycarbonylamino]-3-oxopropyl]-N-oxaloanilino]- 2-methylpropanoic acid
  • MW: 659.681 | Formula: C32H41N3O12
  • H donors: 5 H acceptors: 9 LogP: 4.08 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)CC(C(=O)O)C)NC(=O)OC(C)(C)C)cccc1O
  • InChi: 1S/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/t19?,22-/m0/s1
  • InChiKey: JLBORDITBUFFMT-BPARTEKVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-[(2S)-2-(tert-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-N-oxalo-anilino]-2-methyl-propanoic acid
  • 3-[4-[(2S)-2-[[tert-butoxy(oxo)methyl]amino]-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-N-oxaloanilino]-2-methylpropanoic acid
  • 3-[carboxycarbonyl-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenyl]amino]-2-methyl-propanoic acid
  • 3-[4-[(2S)-2-(tert-butoxycarbonylamino)-3-[4-(2-carbomethoxy-3-hydroxy-phenoxy)butylamino]-3-keto-propyl]-N-oxalo-anilino]-2-methyl-propionic acid
  • 3-[[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-oxaloamino]-2-methylpropanoic acid
  • 3-[[4-[(2S)-2-(tert-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenyl]-oxalo-amino]-2-methyl-propanoic acid
  • 3-[[4-[(2S)-2-[(tert-butoxy-oxomethyl)amino]-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]phenyl]-oxaloamino]-2-methylpropanoic acid
  • 3-[[4-[(2S)-2-(tert-butoxycarbonylamino)-3-[4-(2-carbomethoxy-3-hydroxy-phenoxy)butylamino]-3-keto-propyl]phenyl]-oxalo-amino]-2-methyl-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 22 (lymphoid) 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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 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
Loa Loa (eye worm) protein-tyrosine phosphatase 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
Echinococcus granulosus Receptor type tyrosine protein phosphatase O Get druggable targets OG5_141408 All targets in OG5_141408
Brugia malayi Protein-tyrosine phosphatase containing protein 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 granulosus 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GH02984p 0.0543 0.0645 1
Schistosoma mansoni sodium/solute symporter 0.0543 0.0645 0.0645
Brugia malayi Sodium:solute symporter family protein 0.0543 0.0645 1
Onchocerca volvulus 0.0543 0.0645 0.5
Schistosoma mansoni inositol transporter 0.2129 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.2129 1 1
Echinococcus multilocularis solute carrier family 5 0.2129 1 1
Echinococcus granulosus high affinity choline transporter 1 0.0543 0.0645 0.0645
Echinococcus granulosus sodium:myo inositol cotransporter 0.2129 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.2129 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0543 0.0645 0.0645
Echinococcus multilocularis sodium:glucose cotransporter 2 0.2129 1 1
Echinococcus granulosus solute carrier family 5 0.2129 1 1
Loa Loa (eye worm) hypothetical protein 0.0543 0.0645 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0543 0.0645 0.5
Schistosoma mansoni inositol transporter 0.2129 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0543 0.0645 0.0645
Loa Loa (eye worm) hypothetical protein 0.0543 0.0645 1
Schistosoma mansoni high-affinity choline transporter 0.0543 0.0645 0.0645
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0718 0.1676 0.1676
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0543 0.0645 0.0645

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.49 Inhibition of PTP1B (unknown origin) LITERATURE. No reference
Ki (binding) = 3.2 uM Inhibition of Protein-tyrosine phosphatase 1B (PTP1B) ChEMBL. 12951078
Ki (binding) = 3.2 uM Inhibition of Protein-tyrosine phosphatase 1B (PTP1B) ChEMBL. 12951078
Ki (binding) = 3.2 uM Inhibition of PTP1B (unknown origin) LITERATURE. No reference
Ki (binding) = 16.7 uM Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP) ChEMBL. 12951078
Ki (binding) = 16.7 uM Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP) ChEMBL. 12951078

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.

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