Detailed information for compound 1505067

Basic information

Technical information
  • TDR Targets ID: 1505067
  • Name: 1-hydroxy-2,2-dimethyl-3-(4-methylphenyl)-4-o xido-1-aza-4-azoniaspiro[4.5]dec-3-en-10-one
  • MW: 302.368 | Formula: C17H22N2O3
  • H donors: 1 H acceptors: 3 LogP: 2.1 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1=[N+]([O-])C2(N(C1(C)C)O)CCCCC2=O
  • InChi: 1S/C17H22N2O3/c1-12-7-9-13(10-8-12)15-16(2,3)19(22)17(18(15)21)11-5-4-6-14(17)20/h7-10,22H,4-6,11H2,1-3H3
  • InChiKey: VZOBEMZKLQZTSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • STOCK3S-63176
  • 4-Hydroxy-3,3-dimethyl-1-oxy-2-p-tolyl-1,4-diaza-spiro[4.5]dec-1-en-6-one
  • MLS000556404
  • SMR000147721

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
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
Trichomonas vaginalis set domain proteins, putative 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
Trypanosoma cruzi ribonuclease inhibitor, putative 0.003 0.0349 0.5
Echinococcus granulosus Pleckstrin y 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0241 0.8305 0.8784
Onchocerca volvulus 0.0036 0.0561 0.0219
Entamoeba histolytica filopodin, putative 0.003 0.0349 0.5
Echinococcus multilocularis talin 2 0.003 0.0349 0.037
Echinococcus granulosus FERM central domain 0.0034 0.0489 0.0517
Brugia malayi Ferm domain (protein4.1-ezrin-radixin-moesin) family protein 4-like 0.0034 0.0489 0.0153
Echinococcus multilocularis 0.0052 0.115 0.1216
Echinococcus multilocularis FERM domain containing protein 5 0.0052 0.115 0.1216
Echinococcus multilocularis protein tyrosine phosphatase, non receptor type 0.0034 0.0489 0.0517
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.0052 0.115 0.1216
Onchocerca volvulus 0.0052 0.115 0.0829
Echinococcus multilocularis FERM domain containing protein 3 0.0034 0.0489 0.0517
Brugia malayi Moesin/ezrin/radixin homolog 1 0.0272 0.9455 1
Echinococcus granulosus merlin:moesin:ezrin:radixin 0.0052 0.115 0.1216
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0561 0.0593
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0167 0.5517 0.5836
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0511 0.054
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0561 0.0593
Schistosoma mansoni hypothetical protein 0.0039 0.0661 0.0699
Onchocerca volvulus 0.0052 0.115 0.0829
Brugia malayi FERM domain 0.0052 0.115 0.0879
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0561 0.0593
Echinococcus granulosus protein tyrosine phosphatase non receptor type 0.0034 0.0489 0.0517
Brugia malayi Ferm domain 0.0052 0.115 0.0879
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0052 0.115 0.1216
Onchocerca volvulus Putative 4.1 G protein 0.0052 0.115 0.0829
Schistosoma mansoni Band 4.1-like protein 0.0052 0.115 0.1216
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8689 0.9159
Echinococcus multilocularis SPRY domain containing protein 0.0052 0.115 0.1216
Schistosoma mansoni talin 2 0.003 0.0349 0.037
Echinococcus multilocularis talin 0.003 0.0349 0.037
Loa Loa (eye worm) hypothetical protein 0.0036 0.0561 0.0232
Loa Loa (eye worm) hypothetical protein 0.0052 0.115 0.0879
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0052 0.115 0.1216
Brugia malayi Pre-SET motif family protein 0.0251 0.8689 0.9159
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0561 0.0593
Brugia malayi Pre-SET motif family protein 0.0036 0.0561 0.0232
Trypanosoma cruzi ribonuclease inhibitor, putative 0.003 0.0349 0.5
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0561 0.0593
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0561 0.5
Loa Loa (eye worm) GRP1 binding protein 0.0039 0.0661 0.0342
Echinococcus multilocularis FERM domain containing protein 3 0.0052 0.115 0.1216
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0561 0.0593
Echinococcus granulosus FERM domain containing protein 3 0.0052 0.115 0.1216
Echinococcus multilocularis Pleckstrin y 0.0052 0.115 0.1216
Echinococcus granulosus SPRY domain containing protein 0.0052 0.115 0.1216
Loa Loa (eye worm) hypothetical protein 0.0052 0.115 0.0879
Echinococcus multilocularis merlin:moesin:ezrin:radixin 0.0052 0.115 0.1216
Brugia malayi hypothetical protein 0.0104 0.3137 0.3062
Brugia malayi GRP1 binding protein 0.0052 0.115 0.0879
Echinococcus granulosus protein 4.1 0.0052 0.115 0.1216
Echinococcus multilocularis SPRY domain containing protein 0.0052 0.115 0.1216
Echinococcus granulosus FERM domain containing protein 5 0.0034 0.0489 0.0517
Loa Loa (eye worm) hypothetical protein 0.0052 0.115 0.0879
Echinococcus multilocularis H17g protein, tegumental antigen 0.0272 0.9455 1
Loa Loa (eye worm) moesin 0.0272 0.9455 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0561 0.0593
Echinococcus multilocularis FERM central domain 0.0034 0.0489 0.0517
Brugia malayi neurofibromatosis homolog protein 1 0.0156 0.5087 0.5203
Echinococcus multilocularis FERM and pleckstrin domain containing protein 0.0052 0.115 0.1216
Plasmodium vivax SET domain protein, putative 0.0036 0.0561 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0489 0.0153
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0034 0.0489 0.0517
Echinococcus granulosus radixin 0.015 0.4857 0.5137
Echinococcus granulosus FERM and pleckstrin domain containing protein 0.0052 0.115 0.1216
Brugia malayi protein-tyrosine-phosphatase 0.0034 0.0489 0.0153
Echinococcus granulosus SPRY domain containing protein 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.0052 0.115 0.1216
Brugia malayi hypothetical protein 0.0034 0.0489 0.0153
Echinococcus multilocularis radixin 0.015 0.4857 0.5137
Schistosoma mansoni hypothetical protein 0.0034 0.0489 0.0517
Echinococcus granulosus talin 2 0.003 0.0349 0.037
Echinococcus granulosus SPRY domain containing protein 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Echinococcus granulosus talin 0.003 0.0349 0.037
Echinococcus multilocularis Ezrin radixin moesin ERM 0.0052 0.115 0.1216
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Schistosoma mansoni hypothetical protein 0.0039 0.0661 0.0699
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0272 0.9455 1
Echinococcus granulosus ezrin 0.015 0.4857 0.5137
Echinococcus granulosus FERM domain containing protein 5 0.0052 0.115 0.1216
Schistosoma mansoni talin 0.003 0.0349 0.037
Echinococcus multilocularis FERM domain containing protein 5 0.0034 0.0489 0.0517
Echinococcus granulosus FERM domain containing protein 3 0.0034 0.0489 0.0517
Onchocerca volvulus 0.0052 0.115 0.0829
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Loa Loa (eye worm) hypothetical protein 0.0104 0.3137 0.3062
Echinococcus granulosus Ezrin radixin moesin ERM 0.0052 0.115 0.1216
Trypanosoma cruzi hypothetical protein 0.003 0.0349 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.115 0.0879
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0052 0.115 0.1216
Brugia malayi hypothetical protein 0.0052 0.115 0.0879
Loa Loa (eye worm) hypothetical protein 0.0104 0.3137 0.3062
Schistosoma mansoni hypothetical protein 0.003 0.0349 0.037
Echinococcus multilocularis ezrin 0.015 0.4857 0.5137
Echinococcus granulosus H17g protein tegumental antigen 0.0272 0.9455 1
Schistosoma mansoni Radixin 0.0034 0.0489 0.0517
Brugia malayi Ferm domain 0.0052 0.115 0.0879
Loa Loa (eye worm) hypothetical protein 0.0052 0.115 0.0879

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 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) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 79.4328 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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