Detailed information for compound 433804

Basic information

Technical information
  • TDR Targets ID: 433804
  • Name: 4-bromo-3-(carboxymethyloxy)-5-[3-[[1-[(3-chl orophenyl)methylsulfonyl]piperidin-4-yl]amino ]phenyl]thiophene-2-carboxylic acid
  • MW: 643.954 | Formula: C25H24BrClN2O7S2
  • H donors: 3 H acceptors: 6 LogP: 5.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NC1CCN(CC1)S(=O)(=O)Cc1cccc(c1)Cl
  • InChi: 1S/C25H24BrClN2O7S2/c26-21-22(36-13-20(30)31)24(25(32)33)37-23(21)16-4-2-6-19(12-16)28-18-7-9-29(10-8-18)38(34,35)14-15-3-1-5-17(27)11-15/h1-6,11-12,18,28H,7-10,13-14H2,(H,30,31)(H,32,33)
  • InChiKey: TYMUGKGQQMRQDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-bromo-3-(carboxymethyloxy)-5-[3-[[1-[(3-chlorophenyl)methylsulfonyl]-4-piperidyl]amino]phenyl]thiophene-2-carboxylic acid
  • 4-bromo-3-(carboxymethyloxy)-5-[3-[[1-[(3-chlorophenyl)methylsulfonyl]-4-piperidinyl]amino]phenyl]-2-thiophenecarboxylic acid
  • 4-bromo-3-(carboxymethyloxy)-5-[3-[[1-(3-chlorobenzyl)sulfonyl-4-piperidyl]amino]phenyl]-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
Homo sapiens protein tyrosine phosphatase, non-receptor type 2 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 japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative 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
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
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
Onchocerca volvulus 0.0633 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0633 1 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0314 0.466 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.2104 0.1975
Echinococcus granulosus thymidylate synthase 0.0633 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0314 0.466 0.466
Echinococcus multilocularis thymidylate synthase 0.0633 1 1
Echinococcus multilocularis geminin 0.0167 0.2207 0.2207
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0633 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0087 0.5
Brugia malayi hypothetical protein 0.0301 0.4445 0.4445
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 0.6669 0.6669
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0209 0.0049
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0314 0.466 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0633 1 1
Loa Loa (eye worm) thymidylate synthase 0.0633 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0161 0.0161
Schistosoma mansoni single-minded 0.0048 0.0209 0.0049
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0633 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0301 0.4445 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0633 1 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.2207 0.208
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0314 0.466 0.466
Echinococcus granulosus geminin 0.0167 0.2207 0.2207
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0633 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0314 0.466 0.466
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0633 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0087 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.2207 0.208
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 0.6669 0.6615
Brugia malayi hypothetical protein 0.0161 0.2104 0.2104
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0434 0.6669 0.6669
Mycobacterium ulcerans thymidylate synthase 0.0633 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0087 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0633 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0161 0.0161
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0087 0.5
Brugia malayi PAS domain containing protein 0.0048 0.0209 0.0209
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0161 0.0161
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 0.6669 0.6615
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.1895 0.1762
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0633 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0314 0.466 0.0386
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0161 0.0161
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0087 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 0.6669 0.6669
Brugia malayi hypoxia-induced factor 1 0.0149 0.1895 0.1895
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0161 0.0161

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.009 uM Inhibition of human recombinant TCPTP ChEMBL. 17705360
Ki (binding) = 0.009 uM Inhibition of human recombinant TCPTP ChEMBL. 17705360
Ki (binding) = 0.01 uM Inhibition of human recombinant PTP1B ChEMBL. 17705360
Ki (binding) = 0.01 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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