Detailed information for compound 1209123

Basic information

Technical information
  • TDR Targets ID: 1209123
  • Name: N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6- dimethylphenyl]benzenesulfonamide
  • MW: 447.525 | Formula: C21H21NO6S2
  • H donors: 2 H acceptors: 5 LogP: 4.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)c1c(O)cc(c(c1C)NS(=O)(=O)c1ccccc1)C
  • InChi: 1S/C21H21NO6S2/c1-14-13-19(23)21(29(24,25)17-11-9-16(28-3)10-12-17)15(2)20(14)22-30(26,27)18-7-5-4-6-8-18/h4-13,22-23H,1-3H3
  • InChiKey: LSEWHIQWSZLEMV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,6-dimethyl-phenyl]benzenesulfonamide
  • A2863/0120713

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5665 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Onchocerca volvulus 0.0035 0.4403 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0607
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5665 0.5665
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0043 0.5665 0.5665
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0607
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 0.8051
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Echinococcus granulosus cpg binding protein 0.0037 0.4688 0.8051
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5665 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 0.7332
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Brugia malayi hypothetical protein 0.0043 0.5665 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Entamoeba histolytica hypothetical protein 0.0043 0.5665 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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