Detailed information for compound 336664

Basic information

Technical information
  • TDR Targets ID: 336664
  • Name: 2-[4-[(ethylsulfonylamino)methyl]phenyl]-N-[( 1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-pheny lethyl]-N-methylacetamide
  • MW: 459.602 | Formula: C24H33N3O4S
  • H donors: 2 H acceptors: 4 LogP: 1.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)NCc1ccc(cc1)CC(=O)N([C@@H](c1ccccc1)CN1CC[C@@H](C1)O)C
  • InChi: 1S/C24H33N3O4S/c1-3-32(30,31)25-16-20-11-9-19(10-12-20)15-24(29)26(2)23(21-7-5-4-6-8-21)18-27-14-13-22(28)17-27/h4-12,22-23,25,28H,3,13-18H2,1-2H3/t22-,23+/m0/s1
  • InChiKey: VLUBSONQHCTUPR-XZOQPEGZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(ethylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-N-methyl-acetamide
  • 2-[4-[(ethylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-phenylethyl]-N-methylacetamide
  • 2-[4-[(ethylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenyl-ethyl]-N-methyl-ethanamide
  • 2-[4-[(esylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidino]-1-phenyl-ethyl]-N-methyl-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
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
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0663 1 1
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0329 0 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0443 0.3413 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0443 0.3413 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0443 0.3413 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0443 0.3413 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.9113 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0443 0.3413 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0443 0.3413 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0443 0.3413 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0443 0.3413 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0443 0.3413 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0443 0.3413 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0443 0.3413 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0443 0.3413 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0443 0.3413 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.9113 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1 nM Agonist activity assessed by ability to stimulate [35S]-GTP gammaS binding to opioid receptor kappa in human membranes ChEMBL. 15863335
EC50 (functional) = 1 nM Agonist activity assessed by ability to stimulate [35S]-GTP gammaS binding to opioid receptor kappa in human membranes ChEMBL. 15863335
Inhibition (ADMET) = 31 % Inhibition of cytochrome P450 2D6 activity was measured by the inhibition of HAMC production at the concentration of 10 uM ChEMBL. 15863335
Inhibition (ADMET) = 31 % Inhibition of cytochrome P450 2D6 activity was measured by the inhibition of HAMC production at the concentration of 10 uM ChEMBL. 15863335
Ki (binding) = 1.3 nM Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1.3 nM Inhibitory constant against human Opioid receptor kappa using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 513 nM Inhibitory constant against human Opioid receptor delta 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 513 nM Inhibitory constant against human Opioid receptor delta 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1026 nM Inhibitory constant against human Opioid receptor mu 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335
Ki (binding) = 1026 nM Inhibitory constant against human Opioid receptor mu 1 using [3H]-diprenorphine as radio ligand ChEMBL. 15863335

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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