Detailed information for compound 321950

Basic information

Technical information
  • TDR Targets ID: 321950
  • Name: N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)- 2-methylanilino]methyl]phenoxy]phenoxy]propyl ]acetamide
  • MW: 587.729 | Formula: C33H37N3O5S
  • H donors: 2 H acceptors: 3 LogP: 5.53 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NCCCOc1cccc(c1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C33H37N3O5S/c1-25-32(35-42(3,38)39)14-8-15-33(25)36(23-27-10-5-4-6-11-27)24-28-16-18-29(19-17-28)41-31-13-7-12-30(22-31)40-21-9-20-34-26(2)37/h4-8,10-19,22,35H,9,20-21,23-24H2,1-3H3,(H,34,37)
  • InChiKey: CTJZKSJXOOBSBR-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenoxy]propyl]acetamide
  • N-[3-[3-[4-[[[2-methyl-3-(methylsulfonylamino)phenyl]-(phenylmethyl)amino]methyl]phenoxy]phenoxy]propyl]ethanamide
  • N-[3-[3-[4-[[(3-methanesulfonamido-2-methylphenyl)-(phenylmethyl)amino]methyl]phenoxy]phenoxy]propyl]acetamide
  • N-[3-[3-[4-[[(3-methanesulfonamido-2-methyl-phenyl)-(phenylmethyl)amino]methyl]phenoxy]phenoxy]propyl]acetamide
  • N-[3-[3-[4-[[benzyl-(3-methanesulfonamido-2-methyl-phenyl)amino]methyl]phenoxy]phenoxy]propyl]acetamide

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
Schistosoma mansoni acetylcholinesterase 0.043 0.1336 0.1336
Echinococcus granulosus para nitrobenzyl esterase 0.043 0.1336 0.1336
Brugia malayi Carboxylesterase family protein 0.043 0.1336 0.1336
Loa Loa (eye worm) acetylcholinesterase 1 0.2545 1 1
Schistosoma mansoni amidase 0.0862 0.3106 0.3106
Echinococcus multilocularis acetylcholinesterase 0.2545 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1336 0.1336
Onchocerca volvulus 0.043 0.1336 0.5
Echinococcus granulosus carboxylesterase 5A 0.2545 1 1
Onchocerca volvulus 0.043 0.1336 0.5
Loa Loa (eye worm) carboxylesterase 0.2545 1 1
Onchocerca volvulus 0.043 0.1336 0.5
Echinococcus granulosus BC026374 protein S09 family 0.043 0.1336 0.1336
Onchocerca volvulus 0.043 0.1336 0.5
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Schistosoma mansoni fatty-acid amide hydrolase 0.0862 0.3106 0.3106
Loa Loa (eye worm) hypothetical protein 0.0862 0.3106 0.3106
Brugia malayi Carboxylesterase family protein 0.043 0.1336 0.1336
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0104 0 0.5
Brugia malayi hypothetical protein 0.043 0.1336 0.1336
Mycobacterium tuberculosis Carboxylesterase LipT 0.043 0.1336 1
Leishmania major hypothetical protein, conserved 0.0104 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1336 0.1336
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.043 0.1336 0.5
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Echinococcus multilocularis acetylcholinesterase 0.2545 1 1
Brugia malayi amidase 0.0862 0.3106 0.3106
Echinococcus multilocularis BC026374 protein (S09 family) 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.2545 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.043 0.1336 0.1336
Schistosoma mansoni gliotactin 0.043 0.1336 0.1336
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0104 0 0.5
Echinococcus granulosus acetylcholinesterase 0.2545 1 1
Brugia malayi Carboxylesterase family protein 0.2545 1 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0104 0 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0104 0 0.5
Echinococcus granulosus neuroligin 0.043 0.1336 0.1336
Echinococcus multilocularis neuroligin 0.043 0.1336 0.1336
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.043 0.1336 0.1336
Echinococcus granulosus fatty acid amide hydrolase 1 0.0862 0.3106 0.3106
Echinococcus granulosus fatty acid amide hydrolase 1 0.0862 0.3106 0.3106
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.043 0.1336 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Echinococcus granulosus acetylcholinesterase 0.2545 1 1
Brugia malayi Carboxylesterase family protein 0.043 0.1336 0.1336
Echinococcus multilocularis carboxylesterase 5A 0.2545 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.043 0.1336 0.1336
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0104 0 0.5
Onchocerca volvulus 0.043 0.1336 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0104 0 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0104 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1336 0.1336
Trypanosoma cruzi amidase, putative 0.0104 0 0.5
Trypanosoma cruzi amidase, putative 0.0104 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.2545 1 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0104 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0862 0.3106 0.3106
Mycobacterium ulcerans carboxylesterase, LipT 0.043 0.1336 1
Loa Loa (eye worm) carboxylesterase 0.043 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.043 0.1336 0.1336
Echinococcus granulosus family S9 non peptidase ue S09 family 0.043 0.1336 0.1336
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0862 0.3106 0.3106
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.043 0.1336 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2545 1 1
Loa Loa (eye worm) carboxylesterase 0.043 0.1336 0.1336
Trichomonas vaginalis spcc417.12 protein, putative 0.043 0.1336 0.5
Brugia malayi Carboxylesterase family protein 0.043 0.1336 0.1336

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 nM Inhibition of [3H]-dexamethasone binding to glucocorticoid receptor ChEMBL. 15261264
IC50 (binding) = 5.4 nM Inhibition of [3H]-dexamethasone binding to glucocorticoid receptor ChEMBL. 15261264
IC50 (functional) = 280 nM Inhibition of glucocorticoid receptor dexamethasone response ChEMBL. 15261264
IC50 (functional) = 280 nM Inhibition of glucocorticoid receptor dexamethasone response ChEMBL. 15261264
T1/2 (ADMET) = 11 min Half-life of the compound was determined in rat microsomes ChEMBL. 15261264

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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