Detailed information for compound 450853

Basic information

Technical information
  • TDR Targets ID: 450853
  • Name: 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4 -(3,5-difluorobenzoyl)piperazin-2-one; formic acid
  • MW: 515.549 | Formula: C27H31F2N3O5
  • H donors: 1 H acceptors: 4 LogP: 3.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(F)cc(c1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)OC1CCN(CC1)C1CCC1.OC=O
  • InChi: 1S/C26H29F2N3O3.CH2O2/c27-19-14-18(15-20(28)16-19)26(33)30-12-13-31(25(32)17-30)22-4-6-23(7-5-22)34-24-8-10-29(11-9-24)21-2-1-3-21;2-1-3/h4-7,14-16,21,24H,1-3,8-13,17H2;1H,(H,2,3)
  • InChiKey: HTCLEEXSMMUUES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[(1-cyclobutyl-4-piperidyl)oxy]phenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one; formic acid
  • 1-[4-[(1-cyclobutyl-4-piperidinyl)oxy]phenyl]-4-[(3,5-difluorophenyl)-oxomethyl]-2-piperazinone; formic acid
  • 1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorophenyl)carbonyl-piperazin-2-one; methanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
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
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0183 0.0486 1
Brugia malayi Alpha-L-fucosidase family protein 0.0794 0.5933 0.5933
Trichomonas vaginalis alpha-glucosidase, putative 0.0183 0.0486 0.2478
Schistosoma mansoni alpha glucosidase 0.0183 0.0486 0.0052
Schistosoma mansoni alpha-l-fucosidase 0.0794 0.5933 0.6054
Schistosoma mansoni alpha-glucosidase 0.1196 0.9514 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.1251 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0183 0.0486 0.0486
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0794 0.5933 0.5898
Echinococcus multilocularis neutral alpha glucosidase AB 0.0183 0.0486 0.0402
Echinococcus granulosus neutral alpha glucosidase AB 0.0183 0.0486 0.0402
Loa Loa (eye worm) hypothetical protein 0.0138 0.0087 0.0087
Trichomonas vaginalis sucrase-isomaltase, putative 0.0183 0.0486 0.2478
Trypanosoma brucei glucosidase, putative 0.0183 0.0486 1
Leishmania major alpha glucosidase II subunit, putative 0.0183 0.0486 1
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0138 0.0087 0.0087
Trichomonas vaginalis maltase-glucoamylase, putative 0.0183 0.0486 0.2478
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0138 0.0087 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0794 0.5933 0.5898
Trichomonas vaginalis alpha-glucosidase, putative 0.0183 0.0486 0.2478
Loa Loa (eye worm) alpha-L-fucosidase 0.0794 0.5933 0.5933
Trichomonas vaginalis alpha-glucosidase, putative 0.0183 0.0486 0.2478
Echinococcus granulosus lysosomal alpha glucosidase 0.1251 1 1
Onchocerca volvulus 0.09 0.6875 1
Trypanosoma cruzi hypothetical protein, conserved 0.0183 0.0486 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0348 0.196 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1251 1 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0138 0.0087 0.0442
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0183 0.0486 0.2478
Entamoeba histolytica glycogen debranching enzyme, putative 0.0138 0.0087 0.1783
Schistosoma mansoni alpha-glucosidase 0.1196 0.9514 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0183 0.0486 0.2478
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0138 0.0087 0.0442
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0183 0.0486 1
Trypanosoma cruzi hypothetical protein, conserved 0.0183 0.0486 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.1251 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0183 0.0486 0.2478
Mycobacterium ulcerans alpha-L-fucosidase 0.0794 0.5933 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0348 0.196 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0183 0.0486 0.2478
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0183 0.0486 0.0486
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0183 0.0486 1
Schistosoma mansoni amine GPCR 0.0211 0.0739 0.0331

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < -4.2 Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells ChEMBL. 18052318
Ki (functional) = -9.1 Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding ChEMBL. 18052318
Ki (functional) < -6.1 Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Ki (functional) < -5.8 Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization ChEMBL. 18052318
Ki (functional) < -5.7 Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log D = 0.99 Partition coefficient, log D of the compound at pH 7.4 ChEMBL. 18052318
Log IC50 (binding) < 4.2 Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells ChEMBL. 18052318
Log Ki (functional) < 5.7 Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) < 5.8 Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) < 6.1 Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) = 9.1 Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding ChEMBL. 18052318

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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