Detailed information for compound 1426860

Basic information

Technical information
  • TDR Targets ID: 1426860
  • Name: [2-(methyl-phenylamino)-2-oxoethyl] 4-methyls ulfonyl-3-nitrobenzoate
  • MW: 392.383 | Formula: C17H16N2O7S
  • H donors: 1 H acceptors: 6 LogP: 2.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccccc1)C)COC(=O)c1ccc(c(c1)[N+](=O)[O-])[S+](=O)(C)[O-]
  • InChi: 1S/C17H16N2O7S/c1-18(13-6-4-3-5-7-13)16(20)11-26-17(21)12-8-9-15(27(2,24)25)14(10-12)19(22)23/h3-10H,11H2,1-2H3
  • InChiKey: AWWTZLBXPDMQCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(methyl-phenyl-amino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate
  • 4-methylsulfonyl-3-nitrobenzoic acid [2-(methyl-phenylamino)-2-oxoethyl] ester
  • 4-mesyl-3-nitro-benzoic acid [2-keto-2-(methyl-phenyl-amino)ethyl] ester
  • ZINC03503421

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ubiquitin-like protein SMT3 0.0032 0.0266 0.4991
Giardia lamblia Sentrin 0.0032 0.0266 0.5
Brugia malayi hypothetical protein 0.0026 0.0165 0.3096
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0534 0.0275
Entamoeba histolytica ubiquitin like protein 0.0032 0.0266 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0534 0.0275
Toxoplasma gondii small ubiquitin family modifier, putative 0.0032 0.0266 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2376 0.2167
Loa Loa (eye worm) SMO-1 protein 0.0032 0.0266 0.2746
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2376 0.2167
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0534 1
Schistosoma mansoni hypothetical protein 0.0152 0.2376 0.2167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0534 0.0275
Trypanosoma cruzi small ubiquitin protein, putative 0.0032 0.0266 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0534 0.0275
Plasmodium falciparum small ubiquitin-related modifier 0.0032 0.0266 1
Trypanosoma brucei small ubiquitin-related modifier 0.0032 0.0266 1
Schistosoma mansoni hypothetical protein 0.0585 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0266 0.5
Plasmodium vivax small ubiquitin-related modifier, putative 0.0032 0.0266 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0534 0.0275
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2591 0.2388
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2591 0.2388
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.2591 0.2388
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0534 0.0275
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0534 1
Echinococcus multilocularis geminin 0.0585 1 1
Leishmania major small ubiquitin protein, putative 0.0032 0.0266 1
Schistosoma mansoni hypothetical protein 0.0585 1 1
Trypanosoma cruzi small ubiquitin protein, putative 0.0032 0.0266 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0534 0.0275

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.6 um PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ] 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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