Detailed information for compound 1419111

Basic information

Technical information
  • TDR Targets ID: 1419111
  • Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(phenylmeth yl)piperidin-1-yl]methyl]benzonitrile
  • MW: 414.546 | Formula: C25H30N6
  • H donors: 0 H acceptors: 4 LogP: 4.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(c1nnnn1C(C)(C)C)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C25H30N6/c1-25(2,3)31-24(27-28-29-31)23(22-11-7-10-21(17-22)18-26)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h4-11,17,20,23H,12-16H2,1-3H3
  • InChiKey: DUCPTHPSRONHLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(1-tert-butyltetrazol-5-yl)-[4-(phenylmethyl)-1-piperidyl]methyl]benzonitrile
  • 3-[(1-tert-butyl-5-tetrazolyl)-[4-(phenylmethyl)-1-piperidinyl]methyl]benzonitrile
  • 3-[[4-(benzyl)-1-piperidyl]-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile
  • 3-[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-[4-(phenylmethyl)piperidin-1-yl]methyl]benzonitrile
  • SMR000008222
  • MLS000889536
  • 3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
  • ASN 07879680
  • MLS000069103

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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 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
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0205 0.3543 0.7161
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0812 0.2446
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.0401 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0401 0.5
Echinococcus granulosus tar DNA binding protein 0.0193 0.332 0.332
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0812 0.0812
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0989 0.2
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0401 0.0401
Brugia malayi Calcitonin receptor-like protein seb-1 0.0205 0.3543 0.7161
Echinococcus multilocularis GPCR, family 2 0.0065 0.0989 0.0989
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0812 0.1642
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0401 0.1207
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0401 0.0401
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0401 1
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0989 0.2
Chlamydia trachomatis DNA topoisomerase I 0.0011 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0989 0.0989
Chlamydia trachomatis SWIB complex protein 0.0011 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0193 0.332 0.332
Loa Loa (eye worm) TAR-binding protein 0.0193 0.332 0.6711
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0283 0.4947 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0401 0.5
Onchocerca volvulus 0.0011 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.3597 1
Schistosoma mansoni tar DNA-binding protein 0.0193 0.332 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0989 0.2
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0812 0.0812
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0033 0.0401 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0989 0.0989
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0401 0.0401
Loa Loa (eye worm) RNA binding protein 0.0193 0.332 0.6711
Schistosoma mansoni tar DNA-binding protein 0.0193 0.332 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0812 0.0812
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0401 0.0401
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0033 0.0401 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0989 0.0989
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0812 0.0812
Brugia malayi follicle stimulating hormone receptor 0.0283 0.4947 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0033 0.0401 1
Loa Loa (eye worm) hypothetical protein 0.014 0.2361 0.4772
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0401 0.081
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0812 0.1642
Schistosoma mansoni hypothetical protein 0.0065 0.0989 0.298
Brugia malayi RNA recognition motif domain containing protein 0.0193 0.332 0.6711
Schistosoma mansoni tar DNA-binding protein 0.0193 0.332 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0205 0.3543 0.7161
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0812 0.2446
Schistosoma mansoni hypothetical protein 0.0065 0.0989 0.298
Brugia malayi isocitrate dehydrogenase 0.0033 0.0401 0.081
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0401 0.0401
Echinococcus granulosus neuropeptide receptor A26 0.056 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.3704 0.7486
Echinococcus multilocularis neuropeptide receptor A26 0.056 1 1
Schistosoma mansoni hypothetical protein 0.014 0.2361 0.7111
Brugia malayi RNA binding protein 0.0193 0.332 0.6711
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0401 1
Echinococcus granulosus GPCR family 2 0.0065 0.0989 0.0989
Brugia malayi latrophilin 2 splice variant baaae 0.014 0.2361 0.4772
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0401 0.5
Echinococcus multilocularis neuropeptide s receptor 0.056 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0401 0.5
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.3704 0.7486
Schistosoma mansoni hypothetical protein 0.0065 0.0989 0.298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0812 0.2446
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0193 0.332 0.6711
Loa Loa (eye worm) hypothetical protein 0.0205 0.3543 0.7161
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0989 0.2
Schistosoma mansoni tar DNA-binding protein 0.0193 0.332 1
Brugia malayi TAR-binding protein 0.0193 0.332 0.6711
Schistosoma mansoni hypothetical protein 0.0065 0.0989 0.298
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0989 0.0989
Schistosoma mansoni tar DNA-binding protein 0.0193 0.332 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0401 0.081
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0401 0.0401

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 2.6169 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae ChEMBL23
Homo sapiens ChEMBL23

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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