Detailed information for compound 76755

Basic information

Technical information
  • TDR Targets ID: 76755
  • Name: 1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(3-cyan ophenyl)urea
  • MW: 390.521 | Formula: C24H30N4O
  • H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)NC(=O)NCCCCN1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C24H30N4O/c25-19-22-9-6-10-23(18-22)27-24(29)26-13-4-5-14-28-15-11-21(12-16-28)17-20-7-2-1-3-8-20/h1-3,6-10,18,21H,4-5,11-17H2,(H2,26,27,29)
  • InChiKey: HPLOYQYERAKCCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(4-benzyl-1-piperidyl)butyl]-3-(3-cyanophenyl)urea
  • 1-[4-(4-benzyl-1-piperidinyl)butyl]-3-(3-cyanophenyl)urea
  • 1-(3-cyanophenyl)-3-[4-[4-(phenylmethyl)piperidin-1-yl]butyl]urea
  • 1-[4-(4-benzylpiperidino)butyl]-3-(3-cyanophenyl)urea
  • 3-(3-cyanophenyl)-1-[4-[4-(phenylmethyl)piperidin-1-yl]butyl]urea
  • 3-(3-cyanophenyl)-1-[4-[4-(phenylmethyl)-1-piperidyl]butyl]urea
  • 3-(3-cyanophenyl)-1-[4-[4-(phenylmethyl)-1-piperidinyl]butyl]urea
  • 1-[4-[4-(benzyl)-1-piperidyl]butyl]-3-(3-cyanophenyl)urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 tyrosine kinase 0.0171 0.4883 0.485
Schistosoma mansoni tyrosine kinase 0.0171 0.4883 0.485
Loa Loa (eye worm) TK/INSR protein kinase 0.0105 0.2725 0.2779
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0105 0.2725 0.2732
Echinococcus granulosus insulin receptor 0.0105 0.2725 0.2732
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0175 0.4991 0.5057
Echinococcus multilocularis aurora kinase A 0.0123 0.3319 0.3341
Loa Loa (eye worm) hypothetical protein 0.004 0.0648 0.0661
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0123 0.3319 1
Leishmania major protein kinase, putative 0.0123 0.3319 1
Brugia malayi serine/threonine kinase 12 0.0123 0.3319 0.3319
Echinococcus granulosus ryanodine receptor 44f 0.0267 0.7974 0.8119
Echinococcus multilocularis 0.01 0.2572 0.2574
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0123 0.3319 0.5
Loa Loa (eye worm) AUR protein kinase 0.0123 0.3319 0.3385
Brugia malayi Protein kinase domain containing protein 0.0105 0.2725 0.2725
Echinococcus granulosus epidermal growth factor receptor 0.0175 0.4991 0.5057
Loa Loa (eye worm) hypothetical protein 0.0208 0.6077 0.6197
Trichomonas vaginalis AGC family protein kinase 0.0123 0.3319 1
Loa Loa (eye worm) MIR domain-containing protein 0.0022 0.0064 0.0065
Trypanosoma brucei aurora B kinase 0.0123 0.3319 1
Schistosoma mansoni ryanodine receptor related 0.033 1 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0123 0.3319 1
Brugia malayi Furin-like cysteine rich region family protein 0.0324 0.9806 0.9806
Echinococcus granulosus aurora kinase A 0.0123 0.3319 0.3341
Giardia lamblia Aurora kinase 0.0123 0.3319 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0324 0.9806 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0324 0.9806 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0123 0.3319 1
Echinococcus multilocularis ryanodine receptor 44f 0.0267 0.7974 0.8119
Brugia malayi serine/threonine protein kinase 6 0.0123 0.3319 0.3319
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0123 0.3319 0.3341
Loa Loa (eye worm) ryanodine receptor 0.0123 0.3329 0.3395
Echinococcus multilocularis insulin receptor 0.0105 0.2725 0.2732
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0105 0.2725 0.2732
Schistosoma mansoni tyrosine kinase 0.0175 0.4991 0.4959
Schistosoma mansoni protein kinase 0.0123 0.3319 0.3276
Schistosoma mansoni tyrosine kinase 0.0171 0.4883 0.485
Echinococcus multilocularis ryanodine receptor 44f 0.0208 0.6077 0.6172
Schistosoma mansoni tyrosine kinase 0.0105 0.2725 0.2678
Trypanosoma cruzi aurora B kinase, putative 0.0123 0.3319 1
Entamoeba histolytica protein kinase, putative 0.0123 0.3319 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1294 0.1319
Schistosoma mansoni hypothetical protein 0.0081 0.1977 0.1925
Trichomonas vaginalis AGC family protein kinase 0.0123 0.3319 1
Echinococcus granulosus ryanodine receptor 44f 0.0208 0.6077 0.6172
Schistosoma mansoni tyrosine kinase 0.0105 0.2725 0.2678
Schistosoma mansoni serine/threonine protein kinase 0.0123 0.3319 0.3276
Toxoplasma gondii aurora kinase 0.0123 0.3319 0.5
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0038 0.058 0.0519
Loa Loa (eye worm) AUR protein kinase 0.0123 0.3319 0.3385
Loa Loa (eye worm) hypothetical protein 0.0063 0.1377 0.1405
Brugia malayi cation channel family protein 0.0141 0.3904 0.3904
Entamoeba histolytica protein kinase , putative 0.0123 0.3319 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0123 0.3319 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0324 0.9806 1
Echinococcus multilocularis epidermal growth factor receptor 0.0175 0.4991 0.5057
Entamoeba histolytica protein kinase, putative 0.0123 0.3319 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0123 0.3319 0.3341
Trichomonas vaginalis AGC family protein kinase 0.0123 0.3319 1
Onchocerca volvulus 0.0022 0.0064 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0123 0.3319 1
Brugia malayi MIR domain containing protein 0.0022 0.0064 0.0064
Brugia malayi serine/threonine-protein kinase 6 0.0123 0.3319 0.3319
Loa Loa (eye worm) ryanodine receptor 0.0078 0.1864 0.1901
Loa Loa (eye worm) AUR protein kinase 0.0123 0.3319 0.3385
Trichomonas vaginalis AGC family protein kinase 0.0123 0.3319 1
Schistosoma mansoni tyrosine kinase 0.0324 0.9806 0.9805
Schistosoma mansoni inositol 145-trisphosphate receptor 0.004 0.0648 0.0588
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0101 0.2607 0.2559
Schistosoma mansoni tyrosine kinase 0.0175 0.4991 0.4959

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin ChEMBL. 12067561
IC50 (binding) = 0.5 uM In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin ChEMBL. 12067561

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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