Detailed information for compound 1456021

Basic information

Technical information
  • TDR Targets ID: 1456021
  • Name: 3-(phenylmethyl)-1,3-diazaspiro[4.6]undecane- 2,4-dione
  • MW: 272.342 | Formula: C16H20N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2(C(=O)N1Cc1ccccc1)CCCCCC2
  • InChi: 1S/C16H20N2O2/c19-14-16(10-6-1-2-7-11-16)17-15(20)18(14)12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,17,20)
  • InChiKey: RTAGDXIFOILFEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(benzyl)-1,3-diazaspiro[4.6]undecane-2,4-quinone
  • ZINC03313643
  • T0512-6196

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 serine/threonine-protein kinase, putative,protein kinase, putative 0.0267 0.2227 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0267 0.2227 1
Entamoeba histolytica protein kinase, putative 0.0267 0.2227 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0131 0.0065 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0.3744 0.3744
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0759 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0131 0.0065 0.0065
Plasmodium vivax protein kinase Crk2 0.0131 0.0065 0.5
Giardia lamblia Kinase, CMGC CDK 0.0131 0.0065 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0267 0.2227 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0267 0.2227 1
Trichomonas vaginalis CMGC family protein kinase 0.0131 0.0065 0.5
Entamoeba histolytica hypothetical protein 0.0267 0.2227 1
Echinococcus granulosus dual specificity 0.0267 0.2227 0.2176
Entamoeba histolytica protein kinase domain containing protein 0.0267 0.2227 1
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.2227 0.2176
Loa Loa (eye worm) hypothetical protein 0.0759 1 1
Entamoeba histolytica protein kinase, putative 0.0267 0.2227 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0131 0.0065 0.0065
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0759 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0131 0.0065 0.5
Giardia lamblia Kinase, CMGC CDK 0.0131 0.0065 0.5
Plasmodium falciparum protein kinase 5 0.0131 0.0065 0.5
Brugia malayi hypothetical protein 0.0363 0.3744 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0267 0.2227 0.2227
Trichomonas vaginalis CMGC family protein kinase 0.0131 0.0065 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 0.3744 0.3744
Brugia malayi Protein kinase domain containing protein 0.0267 0.2227 0.5877
Loa Loa (eye worm) hypothetical protein 0.0263 0.2162 0.2162
Echinococcus multilocularis dual specificity 0.0267 0.2227 0.2176
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0131 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0263 0.2162 0.2162

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 70.7946 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) 89.1251 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

Species name Source Reference Is orphan
Plasmodium falciparum 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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