Detailed information for compound 433795

Basic information

Technical information
  • TDR Targets ID: 433795
  • Name: 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]p henyl]-3-(carboxymethyloxy)thiophene-2-carbox ylic acid
  • MW: 530.613 | Formula: C25H26N2O7S2
  • H donors: 3 H acceptors: 6 LogP: 4.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1cc(sc1C(=O)O)c1cccc(c1)NC1CCN(CC1)S(=O)(=O)Cc1ccccc1
  • InChi: 1S/C25H26N2O7S2/c28-23(29)15-34-21-14-22(35-24(21)25(30)31)18-7-4-8-20(13-18)26-19-9-11-27(12-10-19)36(32,33)16-17-5-2-1-3-6-17/h1-8,13-14,19,26H,9-12,15-16H2,(H,28,29)(H,30,31)
  • InChiKey: QVKFHWKNAWPTSE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[3-[(1-benzylsulfonyl-4-piperidyl)amino]phenyl]-3-(carboxymethyloxy)thiophene-2-carboxylic acid
  • 5-[3-[(1-benzylsulfonyl-4-piperidinyl)amino]phenyl]-3-(carboxymethyloxy)-2-thiophenecarboxylic acid
  • 3-(carboxymethyloxy)-5-[3-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
  • 5-[3-[(1-benzylsulfonyl-4-piperidyl)amino]phenyl]-3-(carboxymethyloxy)-2-thenoic 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
Brugia malayi Protein-tyrosine phosphatase containing 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
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 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
Loa Loa (eye worm) protein-tyrosine phosphatase 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0231 0.0316 0.0978
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0231 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0231 0.0316 0.0978
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.0921 0.0921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0231 0.0316 0.0316
Loa Loa (eye worm) phosphatidylinositol 3 0.0231 0.0316 0.3433
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0.0921 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Giardia lamblia GTOR 0.0231 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.1159 0.3232 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.0921 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0231 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0231 0.0316 0.3433
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0145 0.0047 0.1478
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0231 0.0316 0.3433
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0231 0.0316 0.3433
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0145 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0145 0.0047 0.1478
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.0921 0.0921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Leishmania major hypothetical protein, conserved 0.1203 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0231 0.0316 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0231 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0231 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0047 0.0507
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.3313 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0231 0.0316 0.3433
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0231 0.0316 0.0978
Toxoplasma gondii target of rapamycin (TOR), putative 0.0231 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0231 0.0316 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.0921 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0231 0.0316 0.0978
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0231 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0145 0.0047 0.1478
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0231 0.0316 0.3433
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0231 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0231 0.0316 0.0978
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0231 0.0316 0.0316

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 uM Inhibition of human recombinant PTP1B ChEMBL. 17705360
Ki (binding) = 2 uM Inhibition of human recombinant PTP1B ChEMBL. 17705360

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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