Detailed information for compound 268792

Basic information

Technical information
  • TDR Targets ID: 268792
  • Name: 3-(4-benzylpiperazin-1-yl)-1-cyclopentyl-1-hy droxy-1-phenylpropan-2-one
  • MW: 392.534 | Formula: C25H32N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccccc1)(C1CCCC1)O)CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C25H32N2O2/c28-24(25(29,23-13-7-8-14-23)22-11-5-2-6-12-22)20-27-17-15-26(16-18-27)19-21-9-3-1-4-10-21/h1-6,9-12,23,29H,7-8,13-20H2
  • InChiKey: HLLLGKYQEQQFSS-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-benzylpiperazin-1-yl)-1-cyclopentyl-1-hydroxy-1-phenyl-propan-2-one
  • 3-(4-benzyl-1-piperazinyl)-1-cyclopentyl-1-hydroxy-1-phenyl-2-propanone
  • 1-cyclopentyl-1-hydroxy-1-phenyl-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-one
  • 3-(4-benzylpiperazino)-1-cyclopentyl-1-hydroxy-1-phenyl-acetone
  • 1-cyclopentyl-1-hydroxy-1-phenyl-3-[4-(phenylmethyl)-1-piperazinyl]propan-2-one
  • 3-[4-(benzyl)piperazin-1-yl]-1-cyclopentyl-1-hydroxy-1-phenyl-acetone

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
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0687 0.4947 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0262 0.131 0.044
Trypanosoma brucei Polypeptide deformylase 1 0.0488 0.3243 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Trypanosoma cruzi Peptide deformylase 2, putative 0.0488 0.3243 0.5
Onchocerca volvulus Matrilysin homolog 0.0215 0.0909 0.0149
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1279 1 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.131 0.1899
Trypanosoma cruzi Peptide deformylase 2, putative 0.0488 0.3243 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0215 0.0909 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0262 0.131 0.044
Brugia malayi Angiotensin-converting enzyme family protein 0.0701 0.5061 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Loa Loa (eye worm) matrixin family protein 0.0476 0.3145 0.5863
Brugia malayi Matrixin family protein 0.0215 0.0909 0.0081
Onchocerca volvulus 0.0215 0.0909 0.0149
Brugia malayi Matrixin family protein 0.0426 0.2711 0.4386
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Mycobacterium ulcerans peptide deformylase 0.1279 1 1
Brugia malayi Peptidase family M13 containing protein 0.0215 0.0909 0.0081
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0262 0.131 0.1037
Brugia malayi Matrixin family protein 0.0215 0.0909 0.0081
Onchocerca volvulus Matrix metalloproteinase homolog 0.0476 0.3145 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Onchocerca volvulus Matrilysin homolog 0.0476 0.3145 1
Plasmodium falciparum peptide deformylase 0.1279 1 0.5
Brugia malayi Matrixin family protein 0.0215 0.0909 0.0081
Loa Loa (eye worm) matrix metalloproteinase 0.0215 0.0909 0.1035
Loa Loa (eye worm) matrixin family protein 0.0426 0.2711 0.4926
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0687 0.4947 1
Schistosoma mansoni hypothetical protein 0.0211 0.0876 0.9629
Brugia malayi Matrixin family protein 0.0215 0.0909 0.0081
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0488 0.3243 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0215 0.0909 1
Plasmodium vivax peptide deformylase, putative 0.1279 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.0909 0.1035
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0488 0.3243 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0215 0.0909 0.0081
Mycobacterium ulcerans hydrolase 0.0262 0.131 0.044
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0701 0.5061 1
Leishmania major polypeptide deformylase-like protein, putative 0.0488 0.3243 0.5
Trypanosoma brucei Peptide deformylase 2 0.0488 0.3243 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.0462 0.0069
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1279 1 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1279 1 0.5
Toxoplasma gondii hypothetical protein 0.1279 1 1
Treponema pallidum polypeptide deformylase (def) 0.1279 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.19 mg kg-1 In vivo antimuscarinic activity in guinea pig cystometrogram (CMG) model ChEMBL. 8496940
ED50 (functional) = 0.19 mg kg-1 In vivo antimuscarinic activity in guinea pig cystometrogram (CMG) model ChEMBL. 8496940
ED50 (functional) = 9.7 mg kg-1 In vivo antimuscarinic activity evaulated for its liability to cause mydriasis in guinea pig ChEMBL. 8496940
ED50 (functional) = 9.7 mg kg-1 In vivo antimuscarinic activity evaulated for its liability to cause mydriasis in guinea pig ChEMBL. 8496940
ID50 (functional) = 0.24 mg kg-1 In vivo antimuscarinic activity to decrease carbachol-stimulated salivation in guinea pig ChEMBL. 8496940
ID50 (functional) = 0.24 mg kg-1 In vivo antimuscarinic activity to decrease carbachol-stimulated salivation in guinea pig ChEMBL. 8496940
Kb (functional) = 2.6 nM Antagonist activity against muscarinic M3 receptor from guinea pig ileum ChEMBL. 8496940
Kb (functional) = 2.6 nM Antagonist activity against muscarinic M3 receptor from guinea pig ileum ChEMBL. 8496940
Kb (functional) = 11 nM Antagonist activity against muscarinic M1 receptor from rabbit vas deferens ChEMBL. 8496940
Kb (functional) = 11 nM Antagonist activity against muscarinic M1 receptor from rabbit vas deferens ChEMBL. 8496940
Kb (functional) = 78 nM Antagonist activity against muscarinic M2 receptor from guinea pig atria ChEMBL. 8496940
Kb (functional) = 78 nM Antagonist activity against muscarinic M2 receptor from guinea pig atria ChEMBL. 8496940

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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