Detailed information for compound 114888

Basic information

Technical information
  • TDR Targets ID: 114888
  • Name: N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2- methylphenyl]methanesulfonamide
  • MW: 459.399 | Formula: C22H23BrN2O2S
  • H donors: 1 H acceptors: 2 LogP: 5.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccccc1CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C22H23BrN2O2S/c1-17-21(24-28(2,26)27)13-8-14-22(17)25(15-18-9-4-3-5-10-18)16-19-11-6-7-12-20(19)23/h3-14,24H,15-16H2,1-2H3
  • InChiKey: HBTBDMMDKNMJNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[(2-bromophenyl)methyl-(phenylmethyl)amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[benzyl-(2-bromobenzyl)amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[(2-bromophenyl)methyl-(phenylmethyl)amino]-2-methylphenyl]methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0171 0.0364 0.0364
Entamoeba histolytica kinase, PfkB family 0.0171 0.0364 0.5
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0171 0.0364 0.5
Mycobacterium tuberculosis Ribokinase RbsK 0.0171 0.0364 0.5
Leishmania major adenosine kinase, putative 0.0171 0.0364 0.5
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0171 0.0364 0.5
Trichomonas vaginalis ribokinase, putative 0.0171 0.0364 0.5
Leishmania major adenosine kinase-like protein 0.0171 0.0364 0.5
Brugia malayi Adenosine kinase-like 0.0171 0.0364 0.0364
Leishmania major tagatose-6-phosphate kinase-like protein 0.0171 0.0364 0.5
Entamoeba histolytica ribokinase, putative 0.0171 0.0364 0.5
Leishmania major adenosine kinase-like protein 0.0171 0.0364 0.5
Brugia malayi Ribokinase 0.0171 0.0364 0.0364
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0171 0.0364 1
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0364 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.0171 0.0364 0.5
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0171 0.0364 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0364 0.5
Schistosoma mansoni ribokinase 0.0171 0.0364 1
Toxoplasma gondii kinase, pfkB family protein 0.0171 0.0364 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.0171 0.0364 0.5
Entamoeba histolytica fructokinase, putative 0.0171 0.0364 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0171 0.0364 0.5
Leishmania major putative PfkB family sugar kinase 0.0171 0.0364 0.5
Trypanosoma brucei adenosine kinase, putative 0.0171 0.0364 0.5
Schistosoma mansoni adenosine kinase 0.0171 0.0364 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0364 0.5
Trypanosoma brucei adenosine kinase, putative 0.0171 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.0364 0.0364
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0364 0.5
Trypanosoma brucei ribokinase, putative 0.0171 0.0364 0.5
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0171 0.0364 0.5
Echinococcus granulosus adenosine kinase 0.0171 0.0364 1
Schistosoma mansoni adenosine kinase 0.0171 0.0364 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0171 0.0364 1
Echinococcus multilocularis ribokinase 0.0171 0.0364 1
Echinococcus multilocularis adenosine kinase 0.0171 0.0364 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0171 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.4465 1 1
Trypanosoma cruzi ribokinase, putative 0.0171 0.0364 0.5
Trichomonas vaginalis ribokinase, putative 0.0171 0.0364 0.5
Onchocerca volvulus 0.4465 1 1
Trypanosoma brucei ribokinase, putative 0.0171 0.0364 0.5
Trichomonas vaginalis ribokinase, putative 0.0171 0.0364 0.5
Mycobacterium tuberculosis Adenosine kinase 0.0171 0.0364 0.5
Echinococcus granulosus ribokinase 0.0171 0.0364 1
Leishmania major ribokinase, putative 0.0171 0.0364 0.5
Onchocerca volvulus Ribokinase homolog 0.0171 0.0364 0.0364
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0364 0.5
Onchocerca volvulus Putative pyridoxal kinase 0.0171 0.0364 0.0364
Giardia lamblia Ribokinase 0.0171 0.0364 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 96 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010
IC50 (binding) = 96 nM Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand ChEMBL. 15081010
IC50 (functional) = 580 nM Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase ChEMBL. 15081010
IC50 (functional) = 580 nM Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase ChEMBL. 15081010

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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