Detailed information for compound 1290438

Basic information

Technical information
  • TDR Targets ID: 1290438
  • Name: 1-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)m ethyl]piperidine-4-carboxamide hydrochloride
  • MW: 442.942 | Formula: C22H27ClN6O2
  • H donors: 1 H acceptors: 4 LogP: 2.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(c1nnnn1Cc1ccccc1)N1CCC(CC1)C(=O)N.Cl
  • InChi: 1S/C22H26N6O2.ClH/c1-30-19-10-6-5-9-18(19)20(27-13-11-17(12-14-27)21(23)29)22-24-25-26-28(22)15-16-7-3-2-4-8-16;/h2-10,17,20H,11-15H2,1H3,(H2,23,29);1H
  • InChiKey: PRJOJQUUBHDNPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(1-benzyl-5-tetrazolyl)-(2-methoxyphenyl)methyl]-4-piperidinecarboxamide hydrochloride
  • 1-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]isonipecotamide hydrochloride
  • 1-[(2-methoxyphenyl)-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]piperidine-4-carboxamide hydrochloride
  • 1-[(1-Benzyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-piperidine-4-carboxylic acid amide
  • MLS000122088
  • SMR000119492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0051 0.0739 0.0739
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.0739 0.0739
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.0739 0.5
Schistosoma mansoni hypothetical protein 0.0069 0.1465 1
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.0739 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.2728 0.2728
Toxoplasma gondii isocitrate dehydrogenase 0.0051 0.0739 0.5
Brugia malayi MH2 domain containing protein 0.0237 0.8066 0.8066
Schistosoma mansoni hypothetical protein 0.0058 0.1035 0.7062
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.0739 0.5
Onchocerca volvulus 0.0153 0.4783 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.4783 0.4783
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.2728 0.2728
Brugia malayi Isocitrate dehydrogenase 0.0051 0.0739 0.0739
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.2728 0.2728
Schistosoma mansoni survival motor neuron protein 0.0058 0.1035 0.7062
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0051 0.0739 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0051 0.0739 0.504
Brugia malayi isocitrate dehydrogenase 0.0051 0.0739 0.0739
Loa Loa (eye worm) hypothetical protein 0.0069 0.1465 0.1465
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0051 0.0739 0.0739
Loa Loa (eye worm) isocitrate dehydrogenase 0.0051 0.0739 0.0739
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0051 0.0739 0.5
Brugia malayi hypothetical protein 0.0153 0.4783 0.4783
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.0739 0.0739
Echinococcus multilocularis isocitrate dehydrogenase 0.0051 0.0739 0.0739
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0051 0.0739 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0051 0.0739 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0051 0.0739 0.0739
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0051 0.0739 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1035 0.1035
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1465 0.1465
Loa Loa (eye worm) transcription factor SMAD2 0.0237 0.8066 0.8066
Loa Loa (eye worm) MH2 domain-containing protein 0.0237 0.8066 0.8066
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.2728 0.2728
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0051 0.0739 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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