Detailed information for compound 231533

Basic information

Technical information
  • TDR Targets ID: 231533
  • Name: 5-[3-[(E)-3-(3-hydroxy-2-methoxycarbonylpheno xy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxyl ic acid
  • MW: 395.362 | Formula: C21H17NO7
  • H donors: 2 H acceptors: 5 LogP: 4.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(OC/C=C/c2cccc(c2)c2onc(c2)C(=O)O)cccc1O
  • InChi: 1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
  • InChiKey: UBNWPQXLFRMMEI-GQCTYLIASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[3-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid
  • 5-[3-[(E)-3-(3-hydroxy-2-methoxycarbonylphenoxy)prop-1-enyl]phenyl]-3-isoxazolecarboxylic acid
  • 5-[3-[(E)-3-(3-hydroxy-2-methoxycarbonyl-phenoxy)prop-1-enyl]phenyl]-1,2-oxazole-3-carboxylic acid
  • 5-[3-[(E)-3-(2-carbomethoxy-3-hydroxy-phenoxy)prop-1-enyl]phenyl]isoxazole-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative 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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 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 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 expressed protein 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
Echinococcus multilocularis thymidylate synthase 0.3861 0.9886 1
Brugia malayi hypothetical protein 0.1837 0.4498 0.4112
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3904 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.3861 0.9886 0.5
Echinococcus granulosus folate receptor beta 0.0817 0.1785 0.1805
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.0736 0.0744
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.0736 0.0745
Mycobacterium ulcerans thymidylate synthase 0.3861 0.9886 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1837 0.4498 0.5
Echinococcus multilocularis folate receptor beta 0.0817 0.1785 0.1805
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.3861 0.9886 1
Brugia malayi thymidylate synthase 0.3861 0.9886 1
Echinococcus granulosus thymidylate synthase 0.3861 0.9886 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3904 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3904 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3904 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.3861 0.9886 1
Loa Loa (eye worm) thymidylate synthase 0.3861 0.9886 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.0736 0.0744
Onchocerca volvulus 0.3861 0.9886 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3904 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.2 Inhibition of PTP1B ChEMBL. 19385614
Ki (binding) = 5.24 Inhibition of PTP1B (unknown origin) LITERATURE. No reference
Ki (binding) = 5.7 uM Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B ChEMBL. 13678400
Ki (binding) = 5.7 uM Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B ChEMBL. 13678400
Ki (binding) = 5.7 uM Inhibition of PTP1B ChEMBL. 19349096
Ki (binding) = 5.7 uM Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry ChEMBL. 20627471
Ki (binding) = 5.7 uM Inhibition of PTP1B (unknown origin) LITERATURE. No reference
Ki (binding) = 202 uM Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined ChEMBL. 13678400
Ki (binding) = 202 uM Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined ChEMBL. 13678400
Ki (binding) = 202 uM Inhibition of TCPTP ChEMBL. 19349096
Ki (binding) = 202 uM Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry ChEMBL. 20627471

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

4 literature references were collected for this gene.

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