Detailed information for compound 216604

Basic information

Technical information
  • TDR Targets ID: 216604
  • Name: 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1- yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-meth oxyphenyl)urea
  • MW: 477.57 | Formula: C28H32FN3O3
  • H donors: 3 H acceptors: 2 LogP: 4.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(c(c1)CN1CCC(CC1)Cc1ccc(cc1)F)NC(=O)Nc1cccc(c1)OC
  • InChi: 1S/C28H32FN3O3/c1-35-26-4-2-3-25(17-26)30-28(34)31-27-10-7-22(19-33)16-23(27)18-32-13-11-21(12-14-32)15-20-5-8-24(29)9-6-20/h2-10,16-17,21,33H,11-15,18-19H2,1H3,(H2,30,31,34)
  • InChiKey: DWMDOQUSAMOMIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[[4-[(4-fluorophenyl)methyl]-1-piperidyl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
  • 1-[2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
  • 1-[2-[[4-(4-fluorobenzyl)piperidino]methyl]-4-methylol-phenyl]-3-(3-methoxyphenyl)urea
  • 1-[2-[[4-(4-fluorobenzyl)-1-piperidyl]methyl]-4-methylol-phenyl]-3-(3-methoxyphenyl)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
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0084 0.2235 0.2235
Onchocerca volvulus 0.0084 0.2235 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0084 0.2235 0.2235
Brugia malayi hypothetical protein 0.0084 0.2235 0.2235
Onchocerca volvulus 0.0084 0.2235 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0149 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine protein kinase Src64B 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0149 1 1
Schistosoma mansoni tyrosine kinase 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0149 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0149 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0149 1 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.013 0.7765 0.7765
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Schistosoma mansoni serine/threonine protein kinase 0.0083 0.2038 0.2038
Echinococcus granulosus tyrosine protein kinase Lyn 0.0149 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0149 1 1
Onchocerca volvulus 0.0084 0.2235 1
Brugia malayi Protein kinase domain containing protein 0.0084 0.2235 0.2235
Loa Loa (eye worm) SRC-1 0.0149 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Loa Loa (eye worm) hypothetical protein 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine protein kinase Blk 0.0084 0.2235 0.2235
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Onchocerca volvulus 0.0084 0.2235 1
Brugia malayi Protein kinase domain containing protein 0.0084 0.2235 0.2235
Brugia malayi SRC-1 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0149 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Schistosoma mansoni tyrosine kinase 0.0149 1 1
Echinococcus granulosus growth factor receptor bound protein 2 0.013 0.7765 0.7765
Echinococcus granulosus tyrosine protein kinase Fyn 0.0149 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.013 0.7765 0.7765
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0149 1 1
Schistosoma mansoni adapter molecule crk 0.013 0.7765 0.7765
Brugia malayi Protein kinase domain containing protein 0.0084 0.2235 0.2235
Brugia malayi protein-tyrosine kinase 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0149 1 1
Echinococcus granulosus c src tyrosine kinase 0.0149 1 1
Schistosoma mansoni tyrosine kinase 0.0084 0.2235 0.2235
Brugia malayi SH2 domain containing protein 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0084 0.2235 0.2235
Schistosoma mansoni growth factor receptor-bound protein 0.013 0.7765 0.7765
Echinococcus multilocularis tyrosine kinase 0.0084 0.2235 0.2235
Schistosoma mansoni tyrosine kinase 0.0149 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0149 1 1
Brugia malayi Variant SH3 domain containing protein 0.013 0.7765 0.7765
Echinococcus granulosus tyrosine protein kinase Src42A 0.0149 1 1
Brugia malayi Protein kinase domain containing protein 0.0084 0.2235 0.2235
Echinococcus granulosus NCK adaptor protein 0.013 0.7765 0.7765
Echinococcus granulosus tyrosine kinase 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine protein kinase Fyn 0.0149 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0084 0.2235 0.2235
Schistosoma mansoni tyrosine kinase 0.0149 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.013 0.7765 0.7765
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0149 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0084 0.2235 0.2235
Brugia malayi SH2 domain containing protein 0.0084 0.2235 0.2235
Schistosoma mansoni tyrosine kinase 0.0084 0.2235 0.2235
Brugia malayi Sex muscle abnormal protein 5 0.013 0.7765 0.7765
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0084 0.2235 1
Loa Loa (eye worm) TK protein kinase 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine kinase 0.0084 0.2235 0.2235
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Brugia malayi Protein kinase domain containing protein 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0084 0.2235 0.2235
Onchocerca volvulus 0.0084 0.2235 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.013 0.7765 0.7765
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0149 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Echinococcus granulosus tyrosine protein kinase shark 0.0084 0.2235 0.2235
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Echinococcus multilocularis c src tyrosine kinase 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.013 0.7765 0.7765
Schistosoma mansoni growth factor receptor-bound protein 0.013 0.7765 0.7765
Brugia malayi Variant SH3 domain containing protein 0.013 0.7765 0.7765
Echinococcus multilocularis tyrosine protein kinase Blk 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0149 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0084 0.2235 0.2235
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Echinococcus multilocularis tyrosine protein kinase Abl 0.0149 1 1
Echinococcus multilocularis NCK adaptor protein 0.013 0.7765 0.7765
Loa Loa (eye worm) TK/FER protein kinase 0.0084 0.2235 0.2235
Schistosoma mansoni nck2/grb4 0.013 0.7765 0.7765
Onchocerca volvulus 0.0084 0.2235 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.047 uM Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells ChEMBL. 12166951
IC50 (binding) = 0.047 uM Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells ChEMBL. 12166951

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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