Detailed information for compound 646911

Basic information

Technical information
  • TDR Targets ID: 646911
  • Name: [2-[(E)-hydroxyiminomethyl]phenyl] 4-methylbe nzenesulfonate
  • MW: 291.322 | Formula: C14H13NO4S
  • H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/c1ccccc1OS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C14H13NO4S/c1-11-6-8-13(9-7-11)20(17,18)19-14-5-3-2-4-12(14)10-15-16/h2-10,16H,1H3/b15-10+
  • InChiKey: WIISXRJVRVHADW-XNTDXEJSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(hydroxyiminomethyl)phenyl] 4-methylbenzenesulfonate
  • 4-methylbenzenesulfonic acid [2-[(E)-hydroxyiminomethyl]phenyl] ester
  • 4-methylbenzenesulfonic acid [2-(hydroxyiminomethyl)phenyl] ester
  • 4-methylbenzenesulfonic acid [2-[(E)-hydroximinomethyl]phenyl] ester
  • 4-methylbenzenesulfonic acid [2-(hydroximinomethyl)phenyl] ester
  • MLS000666014
  • SMR000268938
  • STK144954
  • 2-[(hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.2561 0.2353
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.64 0.63
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2561 0.2561
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.64 0.64
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0271 0.0271
Echinococcus granulosus lamin 0.0033 0.2561 0.2353
Schistosoma mansoni lamin 0.0033 0.2561 0.2353
Loa Loa (eye worm) hypothetical protein 0.006 0.724 0.724
Echinococcus multilocularis musashi 0.0033 0.2561 0.2353
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.724 0.724
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0271 0.0271
Echinococcus granulosus lamin dm0 0.0033 0.2561 0.2353
Brugia malayi intermediate filament protein 0.0033 0.2561 0.2561
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Onchocerca volvulus 0.0033 0.2561 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Onchocerca volvulus 0.0033 0.2561 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.64 0.63
Echinococcus granulosus intermediate filament protein 0.0033 0.2561 0.2353
Loa Loa (eye worm) hypothetical protein 0.0033 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0041 0.4015 0.4015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.64 0.63
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.64 0.63
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.64 0.63
Echinococcus multilocularis lamin dm0 0.0033 0.2561 0.2353
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0271 0.0271
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2561 0.2561
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.724 0.724
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.724 0.724
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.246 0.246
Loa Loa (eye worm) hypothetical protein 0.0019 0.0271 0.0271
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis lamin 0.0033 0.2561 0.2353
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.64 0.64
Schistosoma mansoni lamin 0.0033 0.2561 0.2353
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.64 0.63
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.64 0.63
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4015 0.4015
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.4015 0.3848
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2561 0.2561

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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