Detailed information for compound 1487768

Basic information

Technical information
  • TDR Targets ID: 1487768
  • Name: 1-[4-hydroxy-4-(phenylmethylsulfonylmethyl)pi peridin-1-yl]-3-methylbutan-1-one
  • MW: 353.476 | Formula: C18H27NO4S
  • H donors: 1 H acceptors: 4 LogP: 2.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)N1CCC(CC1)(O)CS(=O)(=O)Cc1ccccc1)C
  • InChi: 1S/C18H27NO4S/c1-15(2)12-17(20)19-10-8-18(21,9-11-19)14-24(22,23)13-16-6-4-3-5-7-16/h3-7,15,21H,8-14H2,1-2H3
  • InChiKey: HMIIFOUJJSXZCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-hydroxy-4-(phenylmethylsulfonylmethyl)-1-piperidyl]-3-methyl-butan-1-one
  • 1-[4-hydroxy-4-(phenylmethylsulfonylmethyl)-1-piperidinyl]-3-methylbutan-1-one
  • 1-[4-(benzylsulfonylmethyl)-4-hydroxy-1-piperidyl]-3-methyl-butan-1-one
  • 1-[4-hydroxy-4-(phenylmethylsulfonylmethyl)piperidin-1-yl]-3-methyl-butan-1-one
  • 1-{4-[(benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
  • MLS000547323
  • SMR000180421
  • ZINC01386609
  • 3X-0231

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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
Echinococcus granulosus neuroendocrine convertase 2 0.0415 0.4087 0.0526
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0402 0.3758 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0402 0.3758 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.0415 0.4087 0.1038
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0661 1 1
Loa Loa (eye worm) endoprotease bli-4 0.0661 1 1
Brugia malayi celfurPC protein 0.0533 0.6922 0.4795
Echinococcus granulosus furin 0.0661 1 1
Giardia lamblia High cysteine membrane protein Group 2 0.0246 0 0.5
Echinococcus multilocularis 0.0533 0.6922 1
Loa Loa (eye worm) hypothetical protein 0.0661 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 6.5131 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) 44.6684 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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