Detailed information for compound 1227709

Basic information

Technical information
  • TDR Targets ID: 1227709
  • Name: N-[(4-methoxyphenyl)methyl]-1-(phenylmethyl)p iperidin-4-amine
  • MW: 310.433 | Formula: C20H26N2O
  • H donors: 1 H acceptors: 0 LogP: 3.35 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C20H26N2O/c1-23-20-9-7-17(8-10-20)15-21-19-11-13-22(14-12-19)16-18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3
  • InChiKey: YIMSPZSPOCILQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-methoxyphenyl)methyl]-1-(phenylmethyl)-4-piperidinamine
  • [1-(benzyl)-4-piperidyl]-(4-methoxybenzyl)amine
  • MLS000974719
  • SMR000496434
  • Oprea1_335136
  • 1-benzyl-N-(4-methoxybenzyl)-4-piperidinamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone deacetylase hda2 0.0150259 0.0947655 0.0685702
Entamoeba histolytica histone deacetylase, putative 0.0346007 0.432474 1
Trypanosoma cruzi histone deacetylase, putative 0.0493755 0.687371 1
Echinococcus multilocularis histone deacetylase 6 0.0503317 0.703867 0.695298
Loa Loa (eye worm) histone deacetylase 11 0.0150259 0.0947655 0.0947655
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Loa Loa (eye worm) histone deacetylase 3 0.0346007 0.432474 0.432474
Trypanosoma cruzi histone deacetylase 1, putative 0.0346007 0.432474 0.56987
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0346007 0.432474 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0346007 0.432474 1
Loa Loa (eye worm) histone deacetylase 1 0.0346007 0.432474 0.432474
Onchocerca volvulus Histone deacetylase 10 homolog 0.0150259 0.0947655 0.5
Echinococcus granulosus histone deacetylase 6 0.0493755 0.687371 0.678324
Toxoplasma gondii histone deacetylase HDAC1 0.0493755 0.687371 1
Echinococcus granulosus histone deacetylase 8 0.0150259 0.0947655 0.0685702
Brugia malayi Histone deacetylase 1 0.0346007 0.432474 0.56987
Mycobacterium ulcerans epoxide hydrolase EphA 0.0365482 0.466072 1
Echinococcus multilocularis histone deacetylase 1 0.0346007 0.432474 0.416051
Echinococcus granulosus histone deacetylase 7 0.0493755 0.687371 0.678324
Leishmania major histone deacetylase, putative 0.0493755 0.687371 1
Echinococcus granulosus histone deacetylase 0.0493755 0.687371 0.678324
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0231038 0.234127 0.235167
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0231038 0.234127 0.235167
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0674966 1 1
Echinococcus multilocularis histone deacetylase 6 0.0493755 0.687371 0.678324
Plasmodium vivax histone deacetylase 1, putative 0.0346007 0.432474 0.56987
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0231038 0.234127 0.235167
Loa Loa (eye worm) hypothetical protein 0.0150259 0.0947655 0.0947655
Echinococcus granulosus histone deacetylase 6 0.0493755 0.687371 0.678324
Brugia malayi Histone deacetylase family protein 0.0493755 0.687371 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0231038 0.234127 0.235167
Loa Loa (eye worm) hypothetical protein 0.0231038 0.234127 0.234127
Loa Loa (eye worm) hypothetical protein 0.0353057 0.444636 0.444636
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0231038 0.234127 0.235167
Echinococcus granulosus histone deacetylase 1 0.0346007 0.432474 0.416051
Brugia malayi histone deacetylase 3 (HD3) 0.0346007 0.432474 0.56987
Trypanosoma cruzi histone deacetylase 1, putative 0.0346007 0.432474 0.56987
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0346007 0.432474 1
Plasmodium vivax histone deacetylase, putative 0.0493755 0.687371 1
Loa Loa (eye worm) hypothetical protein 0.0343495 0.42814 0.42814
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0365482 0.466072 1
Plasmodium falciparum histone deacetylase 2 0.0493755 0.687371 1
Echinococcus multilocularis histone deacetylase 6 0.0493755 0.687371 0.678324
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Giardia lamblia Histone deacetylase 0.0346007 0.432474 0.5
Brugia malayi hypothetical protein 0.031595 0.380618 0.482366
Loa Loa (eye worm) hypothetical protein 0.0346007 0.432474 0.432474
Schistosoma mansoni histone deacetylase 4 5 0.0493755 0.687371 0.678324
Echinococcus multilocularis histone deacetylase 8 0.0150259 0.0947655 0.0685702
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0150259 0.0947655 0.0685702
Loa Loa (eye worm) histone deacetylase 7A 0.0493755 0.687371 0.687371
Schistosoma mansoni histone deacetylase 0.0346007 0.432474 0.416051
Trypanosoma brucei histone deacetylase 3 0.0493755 0.687371 1
Brugia malayi Histone deacetylase family protein 0.0493755 0.687371 1
Trypanosoma brucei histone deacetylase 4 0.0493755 0.687371 1
Echinococcus multilocularis histone deacetylase 7 0.0493755 0.687371 0.678324
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Plasmodium vivax histone deacetylase 2, putative 0.0493755 0.687371 1
Loa Loa (eye worm) hypothetical protein 0.0111631 0.0281237 0.0281237
Echinococcus multilocularis histone deacetylase 3 0.0346007 0.432474 0.416051
Schistosoma mansoni histone deacetylase hda2 0.0503317 0.703867 0.695298
Plasmodium falciparum histone deacetylase, putative 0.0493755 0.687371 1
Leishmania major histone deacetylase, putative 0.0346007 0.432474 0.437616
Trypanosoma cruzi histone deacetylase, putative 0.0493755 0.687371 1
Toxoplasma gondii histone deacetylase HDAC3 0.0346007 0.432474 0.56987
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0674966 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0253626 0.273095 0.168009
Leishmania major histone deacetylase, putative 0.0493755 0.687371 1
Echinococcus granulosus histone deacetylase 3 0.0346007 0.432474 0.416051
Trypanosoma brucei histone deacetylase, putative 0.0493755 0.687371 1
Trypanosoma cruzi histone deacetylase, putative 0.0493755 0.687371 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0674966 1 1
Echinococcus granulosus histone deacetylase 6 0.0503317 0.703867 0.695298
Schistosoma mansoni histone deacetylase 0.0346007 0.432474 0.416051
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0674966 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0346007 0.432474 0.56987
Leishmania major histone deacetylase, putative 0.0346007 0.432474 0.437616
Trypanosoma brucei histone deacetylase 1 0.0346007 0.432474 0.56987
Echinococcus multilocularis histone deacetylase 0.0493755 0.687371 0.678324
Schistosoma mansoni histone deacetylase 4 5 0.0493755 0.687371 0.678324
Loa Loa (eye worm) histone deacetylase 0.0493755 0.687371 0.687371
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Trichomonas vaginalis histone deacetylase, putative 0.0346007 0.432474 1
Brugia malayi histone deacetylase 1 (HD1) 0.0346007 0.432474 0.56987

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1300 nM Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by firefly luciferase reporter gene assay ChEMBL. 20547797
Potency (functional) 0.0093 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20547797

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

No literature references available for this target.

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