Detailed information for compound 339958

Basic information

Technical information
  • TDR Targets ID: 339958
  • Name: 4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]oxy benzonitrile
  • MW: 260.331 | Formula: C15H20N2O2
  • H donors: 1 H acceptors: 2 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(N1CCC(CC1)Oc1ccc(cc1)C#N)C
  • InChi: 1S/C15H20N2O2/c1-12(11-18)17-8-6-15(7-9-17)19-14-4-2-13(10-16)3-5-14/h2-5,12,15,18H,6-9,11H2,1H3
  • InChiKey: KTXJUWSJXFIXHL-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[1-(2-hydroxy-1-methyl-ethyl)-4-piperidyl]oxy]benzonitrile
  • 4-[[1-(2-hydroxy-1-methylethyl)-4-piperidinyl]oxy]benzonitrile
  • 4-[1-(1-hydroxypropan-2-yl)piperidin-4-yl]oxybenzenecarbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 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 0.0183 0.83 0.8267
Loa Loa (eye worm) hypothetical protein 0.0052 0.1229 0.1044
Onchocerca volvulus Neuropeptide F receptor homolog 0.0033 0.0207 0.0638
Schistosoma mansoni hypothetical protein 0.0052 0.1229 0.3371
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0033 0.0207 0.0638
Brugia malayi hypothetical protein 0.0037 0.0439 0.0237
Brugia malayi Sema domain containing protein 0.0037 0.0439 0.0237
Onchocerca volvulus 0.0033 0.0207 0.0638
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Onchocerca volvulus 0.0033 0.0207 0.0638
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Onchocerca volvulus 0.0033 0.0207 0.0638
Loa Loa (eye worm) hypothetical protein 0.0089 0.3239 0.3098
Schistosoma mansoni semaphorin 5-related 0.0037 0.0439 0.0764
Onchocerca volvulus 0.0089 0.3239 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Echinococcus multilocularis hypothetical protein 0.0037 0.0439 0.0592
Loa Loa (eye worm) plexin A 0.0106 0.412 0.3998
Brugia malayi Sema domain containing protein 0.0037 0.0439 0.0237
Echinococcus granulosus plexin a4 0.0106 0.412 1
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Echinococcus multilocularis semaphorin 5B 0.0037 0.0439 0.0592
Loa Loa (eye worm) TK/ALK protein kinase 0.0214 0.9996 1
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Brugia malayi Plexin repeat family protein 0.0089 0.3239 0.3097
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Onchocerca volvulus 0.0033 0.0207 0.0638
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Onchocerca volvulus 0.0033 0.0207 0.0638
Brugia malayi plexin A 0.0106 0.412 0.3996
Schistosoma mansoni hypothetical protein 0.0037 0.0439 0.0764
Onchocerca volvulus 0.0033 0.0207 0.0638
Echinococcus multilocularis plexin a4 0.0106 0.412 1
Onchocerca volvulus 0.0037 0.0439 0.1354
Loa Loa (eye worm) sema domain-containing protein 0.0037 0.0439 0.0237
Echinococcus granulosus semaphorin 5B 0.0037 0.0439 0.0592
Schistosoma mansoni hypothetical protein 0.0037 0.0439 0.0764
Schistosoma mansoni plexin 0.0089 0.3239 1
Brugia malayi hypothetical protein 0.0037 0.0439 0.0237
Loa Loa (eye worm) hypothetical protein 0.0037 0.0439 0.0237
Loa Loa (eye worm) sema domain-containing protein 0.0037 0.0439 0.0237
Schistosoma mansoni plexin 0.0052 0.1229 0.3371
Echinococcus granulosus semaphorin 1A 0.0037 0.0439 0.0592

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.12 Mean binding affinity for human H3 receptor ChEMBL. 15771465
Log Ki (binding) = 6.12 Mean binding affinity for human H3 receptor ChEMBL. 15771465

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.