Detailed information for compound 1444394

Basic information

Technical information
  • TDR Targets ID: 1444394
  • Name: (2R,3R)-2,3,6,6-tetramethyl-6-azoniaspiro[4.5 ]decane iodide
  • MW: 323.257 | Formula: C13H26IN
  • H donors: 0 H acceptors: 0 LogP: 3.95 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC2(C[C@H]1C)CCCC[N+]2(C)C.[I-]
  • InChi: 1S/C13H26N.HI/c1-11-9-13(10-12(11)2)7-5-6-8-14(13,3)4;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1/t11-,12-;/m1./s1
  • InChiKey: CFBAITDUOLAEJG-MNMPKAIFSA-M  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R)-2,3,6,6-tetramethyl-6-azoniaspiro[4.5]decane
  • MLS000727495
  • SMR000306192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens APOBEC3A and APOBEC3B deletion hybrid 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 vesicular acetylcholine transporter 0.0647 0.6475 0.6475
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0712 0.7162 1
Loa Loa (eye worm) hypothetical protein 0.0712 0.7162 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0647 0.6475 1
Onchocerca volvulus 0.0365 0.3487 0.5386
Onchocerca volvulus 0.0286 0.2651 0.4094
Echinococcus granulosus vesicular acetylcholine transporter 0.0647 0.6475 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0712 0.7162 0.5
Brugia malayi hypothetical protein 0.0286 0.2645 0.3694
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2651 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0712 0.7162 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0235 0.0363
Schistosoma mansoni vesicular acetylcholine transporter 0.0647 0.6475 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2645 0.4086
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0712 0.7162 0.5
Brugia malayi hypothetical protein 0.0365 0.3487 0.4869
Loa Loa (eye worm) hypothetical protein 0.0364 0.3474 0.485
Brugia malayi Pre-SET motif family protein 0.0251 0.2282 0.3187
Schistosoma mansoni hypothetical protein 0.0058 0.0235 0.0363
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2282 0.3187
Brugia malayi vesicular acetylcholine transporter unc-17 0.0647 0.6475 0.9041
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0647 0.6475 0.9041
Loa Loa (eye worm) hypothetical protein 0.0286 0.2645 0.3694
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2645 0.2645
Loa Loa (eye worm) hypothetical protein 0.0365 0.3487 0.4869
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0235 0.0329
Onchocerca volvulus 0.0058 0.0235 0.0363

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.61 uM PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
IC50 (functional) = 3.7 uM PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
Potency (functional) 0.9196 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 11.2202 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) = 12.5893 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 JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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