Detailed information for compound 1766156

Basic information

Technical information
  • TDR Targets ID: 1766156
  • Name: 3-[(4-fluorophenyl)methyl]-1-[[1-[(3-methylph enyl)methyl]piperidin-4-yl]methyl]urea
  • MW: 369.476 | Formula: C22H28FN3O
  • H donors: 2 H acceptors: 1 LogP: 3.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)F)NCC1CCN(CC1)Cc1cccc(c1)C
  • InChi: 1S/C22H28FN3O/c1-17-3-2-4-20(13-17)16-26-11-9-19(10-12-26)15-25-22(27)24-14-18-5-7-21(23)8-6-18/h2-8,13,19H,9-12,14-16H2,1H3,(H2,24,25,27)
  • InChiKey: SKANDUSJGOYGJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(4-fluorophenyl)methyl]-1-[[1-[(3-methylphenyl)methyl]-4-piperidyl]methyl]urea
  • 3-[(4-fluorophenyl)methyl]-1-[[1-[(3-methylphenyl)methyl]-4-piperidinyl]methyl]urea
  • 3-(4-fluorobenzyl)-1-[[1-(3-methylbenzyl)-4-piperidyl]methyl]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 histone deacetylase 6 0.0868 0.0421 0.0078
Toxoplasma gondii histone deacetylase HDAC2 0.1001 0.0634 1
Leishmania major histone deacetylase, putative 0.1001 0.0634 1
Echinococcus granulosus histone deacetylase 6 0.0868 0.0421 0.0078
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.2298 0.2712 1
Plasmodium falciparum histone deacetylase 1 0.1001 0.0634 1
Brugia malayi Histone deacetylase family protein 0.082 0.0345 0.1273
Toxoplasma gondii histone deacetylase HDAC3 0.1001 0.0634 1
Brugia malayi histone deacetylase 1 (HD1) 0.1001 0.0634 0.2338
Toxoplasma gondii histone deacetylase HDAC1 0.082 0.0345 0.5445
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.2298 0.2712 0.2451
Echinococcus multilocularis histone deacetylase 8 0.6847 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1001 0.0634 0.5
Plasmodium vivax histone deacetylase 1, putative 0.1001 0.0634 1
Trypanosoma cruzi histone deacetylase 1, putative 0.1001 0.0634 1
Plasmodium vivax histone deacetylase 2, putative 0.082 0.0345 0.5445
Echinococcus granulosus histone deacetylase 3 0.1001 0.0634 0.0299
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Trypanosoma brucei histone deacetylase 3 0.082 0.0345 0.5445
Plasmodium vivax histone deacetylase, putative 0.082 0.0345 0.5445
Echinococcus granulosus histone deacetylase 1 0.1001 0.0634 0.0299
Schistosoma mansoni histone deacetylase 4 5 0.082 0.0345 0.0345
Leishmania major histone deacetylase, putative 0.1001 0.0634 1
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Schistosoma mansoni histone deacetylase 4 5 0.082 0.0345 0.0345
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1001 0.0634 0.5
Schistosoma mansoni histone deacetylase hda2 0.0868 0.0421 0.0421
Brugia malayi Histone deacetylase 1 0.1001 0.0634 0.2338
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Brugia malayi Histone deacetylase family protein 0.082 0.0345 0.1273
Trypanosoma brucei histone deacetylase 4 0.082 0.0345 0.5445
Echinococcus multilocularis histone deacetylase 3 0.1001 0.0634 0.0299
Schistosoma mansoni histone deacetylase 0.1001 0.0634 0.0634
Schistosoma mansoni twik family of potassium channels-related 0.2298 0.2712 0.2712
Loa Loa (eye worm) histone deacetylase 1 0.1001 0.0634 0.2338
Trypanosoma cruzi histone deacetylase, putative 0.082 0.0345 0.5445
Loa Loa (eye worm) hypothetical protein 0.2298 0.2712 1
Giardia lamblia Histone deacetylase 0.1001 0.0634 0.5
Entamoeba histolytica histone deacetylase, putative 0.1001 0.0634 0.5
Schistosoma mansoni histone deacetylase 1 2 3 0.6847 1 1
Loa Loa (eye worm) hypothetical protein 0.1001 0.0634 0.2338
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Echinococcus multilocularis histone deacetylase 1 0.1001 0.0634 0.0299
Schistosoma mansoni histone deacetylase 0.1001 0.0634 0.0634
Loa Loa (eye worm) hypothetical protein 0.2298 0.2712 1
Loa Loa (eye worm) histone deacetylase 3 0.1001 0.0634 0.2338
Brugia malayi histone deacetylase 3 (HD3) 0.1001 0.0634 0.2338
Onchocerca volvulus Histone deacetylase 10 homolog 0.0605 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.1001 0.0634 0.5
Echinococcus granulosus Two pore potassium channel protein sup 9 0.2298 0.2712 0.2451
Trypanosoma cruzi histone deacetylase, putative 0.082 0.0345 0.5445
Loa Loa (eye worm) hypothetical protein 0.2159 0.249 0.9183
Trypanosoma cruzi histone deacetylase 1, putative 0.1001 0.0634 1
Trypanosoma cruzi histone deacetylase, putative 0.082 0.0345 0.5445
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1001 0.0634 0.5
Trypanosoma brucei histone deacetylase, putative 0.082 0.0345 0.5445
Trypanosoma brucei histone deacetylase 1 0.1001 0.0634 1
Loa Loa (eye worm) histone deacetylase 0.082 0.0345 0.1273
Loa Loa (eye worm) histone deacetylase 7A 0.082 0.0345 0.1273

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 5.6 % Inhibition of recombinant His-tagged SIRT3 (unknown origin) using Fluor de Lys acetylated KI179 as substrate at 200 uM incubated for 5 mins followed by enzyme addition measured after 1 hr by fluorescence assay relative to control ChEMBL. 23562596

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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