Detailed information for compound 275359

Basic information

Technical information
  • TDR Targets ID: 275359
  • Name: 3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-a mine
  • MW: 248.364 | Formula: C15H24N2O
  • H donors: 1 H acceptors: 0 LogP: 1.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCOc1cccc(c1)CN1CCCCC1
  • InChi: 1S/C15H24N2O/c16-8-5-11-18-15-7-4-6-14(12-15)13-17-9-2-1-3-10-17/h4,6-7,12H,1-3,5,8-11,13,16H2
  • InChiKey: VQSXCZMVUMSITD-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[3-(1-piperidylmethyl)phenoxy]propan-1-amine
  • 3-[3-(1-piperidylmethyl)phenoxy]-1-propanamine
  • 3-[3-(piperidinomethyl)phenoxy]propylamine

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
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0053 1 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0053 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0053 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0053 1 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0053 1 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0053 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0053 1 1
Brugia malayi Cytochrome P450 family protein 0.0053 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0053 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0053 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0053 1 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0053 1 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0051 0 0.5
Schistosoma mansoni hypothetical protein 0.0053 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0053 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0051 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0053 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0053 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0053 1 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0051 0 0.5
Leishmania major cytochrome p450-like protein 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0053 1 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0053 1 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0053 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0053 1 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0053 1 1
Trypanosoma brucei cytochrome P450, putative 0.0053 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0053 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0053 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0053 1 0.5
Schistosoma mansoni cytochrome P450 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0053 1 1
Brugia malayi cytochrome P450 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0053 1 1
Onchocerca volvulus 0.0051 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0053 1 1
Plasmodium vivax polyprenol reductase, putative 0.0051 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0053 1 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0053 1 1
Leishmania major cytochrome p450-like protein 0.0053 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0053 1 0.5
Leishmania major cytochrome p450-like protein 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0053 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0053 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0053 1 0.5
Loa Loa (eye worm) cytochrome P450 0.0053 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 1 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0053 1 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0053 1 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0053 1 1
Echinococcus multilocularis 0.0053 1 1
Plasmodium falciparum polyprenol reductase, putative 0.0051 0 0.5
Giardia lamblia Synaptic glycoprotein SC2 0.0051 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0053 1 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0053 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0051 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0051 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0053 1 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0053 1 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0051 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0053 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0053 1 1
Brugia malayi Cytochrome P450 family protein 0.0053 1 1
Entamoeba histolytica hypothetical protein 0.0051 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0053 1 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0053 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0051 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0053 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 1 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0053 1 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0053 1 1

Activities

Activity type Activity value Assay description Source Reference
-Log KB (functional) = 5.19 % In vitro Histamine H2 receptor antagonist activity in the histamine-stimulated guinea pig right atrium ChEMBL. 2894467
-Log KB (functional) = 5.19 % In vitro Histamine H2 receptor antagonist activity in the histamine-stimulated guinea pig right atrium ChEMBL. 2894467
Kb (functional) = 6800 nM Antagonist activity at guinea pig H2R-Gsalpha fusion protein expressed in sf9 cells by GTPase assay ChEMBL. 16730977
Kb (functional) = 15000 nM Antagonist activity at human H2R-Gsalpha fusion protein expressed in sf9 cells by GTPase assay ChEMBL. 16730977
Kb (functional) > 30 uM Antagonist activity at human recombinant H1R expressed in sf9 cells assessed as inhibition of histamine-stimulated GTP hydrolysis ChEMBL. 16730977
Kb (functional) > 30 uM Antagonist activity at human recombinant H1R expressed in sf9 cells assessed as inhibition of histamine-stimulated GTP hydrolysis ChEMBL. 16730977
Ratio (functional) = 2.2 Ratio of antagonist activity at human H2R-Gsalpha fusion protein to guinea pig H2R-Gsalpha fusion protein expressed in sf9 cells ChEMBL. 16730977

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

2 literature references were collected for this gene.

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