Detailed information for compound 1454556

Basic information

Technical information
  • TDR Targets ID: 1454556
  • Name: N-(4-methylphenyl)-4,5,6,7-tetrahydro-3H-azep in-2-amine hydrochloride
  • MW: 238.756 | Formula: C13H19ClN2
  • H donors: 1 H acceptors: 0 LogP: 2.95 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC1=NCCCCC1.Cl
  • InChi: 1S/C13H18N2.ClH/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13;/h6-9H,2-5,10H2,1H3,(H,14,15);1H
  • InChiKey: PDVMCFVZTZDFSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(p-tolyl)-4,5,6,7-tetrahydro-3H-azepin-2-amine hydrochloride
  • p-tolyl-(4,5,6,7-tetrahydro-3H-azepin-2-yl)amine hydrochloride
  • SMR000155573
  • ST5451394
  • T0505-1757
  • MLS000536669

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0286 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0067 0.0316 0.0037
Schistosoma mansoni hypothetical protein 0.0274 0.2488 0.273
Schistosoma mansoni hypothetical protein 0.0274 0.2488 0.273
Schistosoma mansoni tar DNA-binding protein 0.0333 0.3106 0.3497
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0274 0.2488 0.273
Brugia malayi isocitrate dehydrogenase 0.0065 0.0286 0.0286
Loa Loa (eye worm) Smad1 0.0067 0.0316 0.0316
Brugia malayi MH1 domain containing protein 0.0067 0.0316 0.0316
Schistosoma mansoni tar DNA-binding protein 0.0333 0.3106 0.3497
Toxoplasma gondii isocitrate dehydrogenase 0.0065 0.0286 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0065 0.0286 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0067 0.0316 0.0037
Loa Loa (eye worm) MH2 domain-containing protein 0.0991 1 1
Loa Loa (eye worm) hypothetical protein 0.0868 0.8708 0.8708
Schistosoma mansoni smad1 5 8 and 0.0067 0.0316 0.0037
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0065 0.0286 0.5
Schistosoma mansoni hypothetical protein 0.0274 0.2488 0.273
Schistosoma mansoni smad1 5 8 and 0.0067 0.0316 0.0037
Loa Loa (eye worm) RNA binding protein 0.0333 0.3106 0.3106
Loa Loa (eye worm) MH1 domain-containing protein 0.0067 0.0316 0.0316
Toxoplasma gondii isocitrate dehydrogenase 0.0065 0.0286 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.835 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0065 0.0286 0.0286
Echinococcus granulosus Smad4 0.0067 0.0316 0.0037
Schistosoma mansoni tar DNA-binding protein 0.0333 0.3106 0.3497
Echinococcus granulosus mothers against decapentaplegic 5 0.0067 0.0316 0.0037
Brugia malayi RNA recognition motif domain containing protein 0.0333 0.3106 0.3106
Echinococcus multilocularis tar DNA binding protein 0.0333 0.3106 0.3497
Brugia malayi RNA binding protein 0.0333 0.3106 0.3106
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0065 0.0286 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0274 0.2488 0.273
Brugia malayi TAR-binding protein 0.0333 0.3106 0.3106
Schistosoma mansoni Smad4 0.0067 0.0316 0.0037
Echinococcus granulosus microtubule associated protein 2 0.0833 0.835 1
Brugia malayi MH2 domain containing protein 0.0067 0.0316 0.0316
Echinococcus multilocularis mothers against decapentaplegic 5 0.0067 0.0316 0.0037
Brugia malayi MH1 domain containing protein 0.0067 0.0316 0.0316
Brugia malayi Isocitrate dehydrogenase 0.0065 0.0286 0.0286
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0333 0.3106 0.3106
Schistosoma mansoni tar DNA-binding protein 0.0333 0.3106 0.3497
Brugia malayi Calcitonin receptor-like protein seb-1 0.0868 0.8708 0.8708
Loa Loa (eye worm) hypothetical protein 0.0593 0.5829 0.5829
Loa Loa (eye worm) TAR-binding protein 0.0333 0.3106 0.3106
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0065 0.0286 0.5
Echinococcus multilocularis smad 0.0067 0.0316 0.0037
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0286 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0065 0.0286 0.5
Brugia malayi MH2 domain containing protein 0.0067 0.0316 0.0316
Loa Loa (eye worm) MH2 domain-containing protein 0.0067 0.0316 0.0316
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.835 1
Echinococcus multilocularis GPCR, family 2 0.0274 0.2488 0.273
Schistosoma mansoni tar DNA-binding protein 0.0333 0.3106 0.3497
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0274 0.2488 0.273
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0067 0.0316 0.0037
Brugia malayi latrophilin 2 splice variant baaae 0.0593 0.5829 0.5829
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0274 0.2488 0.273
Echinococcus granulosus GPCR family 2 0.0274 0.2488 0.273
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0065 0.0286 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0868 0.8708 0.8708
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0274 0.2488 0.2488
Schistosoma mansoni smad1 5 8 and 0.0067 0.0316 0.0037
Echinococcus granulosus tar DNA binding protein 0.0333 0.3106 0.3497
Schistosoma mansoni smad 0.0067 0.0316 0.0037
Echinococcus multilocularis Smad4 0.0067 0.0316 0.0037
Brugia malayi Latrophilin receptor protein 2 0.0274 0.2488 0.2488
Brugia malayi Smad1 0.0067 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0274 0.2488 0.2488
Schistosoma mansoni hypothetical protein 0.0593 0.5829 0.6874
Loa Loa (eye worm) transcription factor SMAD2 0.0991 1 1
Schistosoma mansoni hypothetical protein 0.0274 0.2488 0.273
Echinococcus granulosus smad 0.0067 0.0316 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0868 0.8708 0.8708
Loa Loa (eye worm) latrophilin receptor protein 2 0.0274 0.2488 0.2488

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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