Detailed information for compound 313268

Basic information

Technical information
  • TDR Targets ID: 313268
  • Name: 1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-yl piperidin-1-yl)butyl]-3-(3,4-difluorophenyl)u rea
  • MW: 539.488 | Formula: C27H34Cl2F2N4O
  • H donors: 2 H acceptors: 1 LogP: 5.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(c(c1)F)F)NCC(c1ccc(c(c1)Cl)Cl)CCN1CCC(CC1)N1CCCCC1
  • InChi: 1S/C27H34Cl2F2N4O/c28-23-6-4-19(16-24(23)29)20(18-32-27(36)33-21-5-7-25(30)26(31)17-21)8-13-34-14-9-22(10-15-34)35-11-2-1-3-12-35/h4-7,16-17,20,22H,1-3,8-15,18H2,(H2,32,33,36)
  • InChiKey: HWPHQPMZIHYQFM-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[2-(3,4-dichlorophenyl)-4-[4-(1-piperidyl)-1-piperidyl]butyl]-3-(3,4-difluorophenyl)urea
  • 1-[2-(3,4-dichlorophenyl)-4-[4-(1-piperidyl)-1-piperidinyl]butyl]-3-(3,4-difluorophenyl)urea
  • 1-[2-(3,4-dichlorophenyl)-4-(4-piperidinopiperidino)butyl]-3-(3,4-difluorophenyl)urea
  • 1-[2-(3,4-dichlorophenyl)-4-(4-piperidino-1-piperidyl)butyl]-3-(3,4-difluorophenyl)urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melanin-concentrating hormone receptor 1 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
Giardia lamblia Hypothetical protein 0.0127 0.1056 0.5287
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0127 0.1056 0.1041
Loa Loa (eye worm) hypothetical protein 0.014 0.1277 0.6409
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0674 1 1
Onchocerca volvulus 0.0063 0.0016 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.014 0.1277 0.1262
Loa Loa (eye worm) hypothetical protein 0.0183 0.1983 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.014 0.1277 0.6409
Echinococcus multilocularis chromatin regulatory protein sir2 0.0127 0.1056 0.1041
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0183 0.1983 1
Schistosoma mansoni chromatin regulatory protein sir2 0.014 0.1277 0.6409
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0127 0.1056 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0127 0.1056 0.5287
Mycobacterium tuberculosis Possible exported protein 0.0499 0.7148 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0183 0.1983 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0127 0.1056 0.1041
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 0.1983 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0183 0.1983 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.012 0.095 0.475
Echinococcus granulosus chromatin regulatory protein sir2 0.0127 0.1056 0.1041
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0183 0.1983 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0063 0.0016 0.0156
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 0.1983 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.014 0.1277 0.6409
Schistosoma mansoni chromatin regulatory protein sir2 0.0127 0.1056 0.5287
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0127 0.1056 0.5287
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0183 0.1983 1
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0063 0.0016 0.0156
Trypanosoma brucei hypothetical protein, conserved 0.0063 0.0016 0.0156
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0063 0.0016 0.0156
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0127 0.1056 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0183 0.1983 0.1969
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0063 0.0016 0.0156
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.014 0.1277 0.1262
Toxoplasma gondii hypothetical protein 0.012 0.095 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0063 0.0016 0.0156
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.014 0.1277 0.6409
Loa Loa (eye worm) transcriptional regulator 0.0127 0.1056 0.5287
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.014 0.1277 0.6409
Giardia lamblia Rab geranylgeranyltransferase 0.0183 0.1983 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0127 0.1056 0.5287
Schistosoma mansoni chromatin regulatory protein sir2 0.0127 0.1056 0.5287
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0063 0.0016 0.0156
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.0016 0.0156
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.014 0.1277 0.6409
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0127 0.1056 0.5287
Leishmania major silent information regulator 2, putative 0.0127 0.1056 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0127 0.1056 0.5287
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0127 0.1056 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0183 0.1983 0.1969
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0127 0.1056 0.5287
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0183 0.1983 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0744 0.37
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0183 0.1983 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.014 0.1277 0.6409
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.0016 0.0156

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 240 nM Inhibitiory constant towards Human melanin-concentrating hormone receptor ChEMBL. 15953726
Ki (binding) = 240 nM Inhibitiory constant towards Human melanin-concentrating hormone receptor ChEMBL. 15953726

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.