Detailed information for compound 62684

Basic information

Technical information
  • TDR Targets ID: 62684
  • Name: 1-(3-cyanophenyl)-3-[3-[4-[(4-fluorophenyl)me thyl]piperidin-1-yl]propyl]urea
  • MW: 394.485 | Formula: C23H27FN4O
  • H donors: 2 H acceptors: 2 LogP: 3.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)NC(=O)NCCCN1CCC(CC1)Cc1ccc(cc1)F
  • InChi: 1S/C23H27FN4O/c24-21-7-5-18(6-8-21)15-19-9-13-28(14-10-19)12-2-11-26-23(29)27-22-4-1-3-20(16-22)17-25/h1,3-8,16,19H,2,9-15H2,(H2,26,27,29)
  • InChiKey: JHJVGMKZQAABON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3-cyanophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]urea
  • 1-(3-cyanophenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]propyl]urea
  • 1-(3-cyanophenyl)-3-[3-[4-(4-fluorobenzyl)piperidino]propyl]urea
  • 3-(3-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
  • 3-(3-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidyl]propyl]urea
  • 3-(3-cyanophenyl)-1-[3-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]propyl]urea
  • 3-(3-cyanophenyl)-1-[3-[4-(4-fluorobenzyl)-1-piperidyl]propyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens chemokine (C-C motif) receptor 3 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 serine/threonine protein kinase 0.0195 1 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0145 0.387 1
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0164 0.613 0.613
Schistosoma mansoni serine/threonine protein kinase 0.0195 1 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0195 1 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0195 1 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0145 0.387 0.387
Echinococcus granulosus G protein coupled receptor kinase 1 0.0164 0.613 0.613

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]-eotaxin. ChEMBL. 15026042
IC50 (binding) = 20 nM Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]-eotaxin. ChEMBL. 15026042
IC50 (binding) = 0.02 uM In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin ChEMBL. 12067561
IC50 (binding) = 0.02 uM In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin ChEMBL. 12067561
IC50 (functional) = 0.08 uM In vitro C-C chemokine receptor type 3 activity of compound by using eotaxin induced human eosinophil chemotaxis assay ChEMBL. 12067561
IC50 (functional) = 0.08 uM In vitro C-C chemokine receptor type 3 activity of compound by using eotaxin induced human eosinophil chemotaxis assay ChEMBL. 12067561
Ki (binding) = 167 nM Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor ChEMBL. 15026042
Ki (binding) = 167 nM Inhibition of [125I]-eotaxin binding to serotonin 5-hydroxytryptamine 2A receptor ChEMBL. 15026042

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

2 literature references were collected for this gene.

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