Detailed information for compound 1320312

Basic information

Technical information
  • TDR Targets ID: 1320312
  • Name: N-(4-chlorophenyl)sulfonyl-3,4-dimethoxy-N-(4 -methoxyphenyl)benzamide
  • MW: 461.915 | Formula: C22H20ClNO6S
  • H donors: 0 H acceptors: 3 LogP: 4.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)Cl)C(=O)c1ccc(c(c1)OC)OC
  • InChi: 1S/C22H20ClNO6S/c1-28-18-9-7-17(8-10-18)24(31(26,27)19-11-5-16(23)6-12-19)22(25)15-4-13-20(29-2)21(14-15)30-3/h4-14H,1-3H3
  • InChiKey: JCDOIIWEGCSGAJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Oprea1_075827
  • EU-0044525
  • NCGC00099369-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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 granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni thyroid hormone receptor 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
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis thyroid hormone receptor alpha 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2682 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2682 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.1389 0.1012
Schistosoma mansoni hypothetical protein 0.0152 0.042 0.042
Echinococcus granulosus Niemann Pick C1 protein 0.1104 0.4025 0.3763
Echinococcus multilocularis sterol regulatory element binding protein 0.1104 0.4025 0.3763
Brugia malayi CHE-14 protein 0.1104 0.4025 0.4025
Echinococcus granulosus tumor protein p63 0.0408 0.1389 0.1012
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1258 0.4609 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.3 0.2693
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1258 0.4609 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0072 0.0072
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.3 0.2693
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2682 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.007 0.007
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0796 0.0796
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0466 0.0466
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2682 1 1
Schistosoma mansoni patched 1 0.1104 0.4025 0.4025
Loa Loa (eye worm) hypothetical protein 0.1104 0.4025 0.4025
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.3 0.3
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1104 0.4025 0.4025
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1258 0.4609 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2682 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1258 0.4609 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2682 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0072 0.0072
Onchocerca volvulus 0.0286 0.0927 1
Trichomonas vaginalis conserved hypothetical protein 0.1104 0.4025 0.8415
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0072 0.0072
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2682 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.0466 0.0048
Echinococcus granulosus sterol regulatory element binding protein 0.1104 0.4025 0.3763
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0072 0.0072
Echinococcus multilocularis protein patched 0.1104 0.4025 0.3763
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1104 0.4025 0.4025
Echinococcus granulosus Protein patched homolog 1 0.1104 0.4025 0.3763
Brugia malayi Pre-SET motif family protein 0.0251 0.0796 0.0796
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2682 1 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.1104 0.4025 0.3763
Schistosoma mansoni cellular tumor antigen P53 0.006 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.2682 1 1
Echinococcus multilocularis protein dispatched 1 0.1104 0.4025 0.3763
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0466 0.0466

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 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
Homo sapiens 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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