Detailed information for compound 1200499

Basic information

Technical information
  • TDR Targets ID: 1200499
  • Name: 3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dia zaspiro[4.5]decane-2,4-dione
  • MW: 326.314 | Formula: C16H17F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC2(C(=O)N1Cc1cccc(c1)C(F)(F)F)CCCCC2
  • InChi: 1S/C16H17F3N2O2/c17-16(18,19)12-6-4-5-11(9-12)10-21-13(22)15(20-14(21)23)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2,(H,20,23)
  • InChiKey: URSLTNDBAKWHBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[3-(trifluoromethyl)benzyl]-1,3-diazaspiro[4.5]decane-2,4-quinone
  • T5367160
  • MLS000771788
  • SMR000376477
  • ZINC03505623

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis survival motor neuron protein 1 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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0267 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0025 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0348 0.1264
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0091
Schistosoma mansoni apoferritin-2 0.001 0.0025 0.0041
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0267 0.0241
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0091
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.003 0.0084
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.003 0.0024
Loa Loa (eye worm) paired box protein 0.002 0.0118 0.0091
Onchocerca volvulus Retinal homeobox protein Rx homolog 0.002 0.0118 0.0089
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0025 0.5
Onchocerca volvulus 0.0058 0.0492 0.0463
Trichomonas vaginalis ferritin, putative 0.001 0.0025 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1364 0.134
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0267 0.4579
Echinococcus multilocularis paired box protein pax 6 0.002 0.0118 0.0118
Schistosoma mansoni regulator of G protein signaling 0.0011 0.003 0.0051
Echinococcus granulosus GPCR family 2 0.0213 0.1998 0.7385
Onchocerca volvulus 0.0034 0.0254 0.0225
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0267 0.0276
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.003 0.0024
Echinococcus granulosus paired box protein pax 6 0.002 0.0118 0.0413
Schistosoma mansoni hypothetical protein 0.0213 0.1998 0.4529
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0267 1
Loa Loa (eye worm) hypothetical protein 0.046 0.4402 0.4387
Schistosoma mansoni hypothetical protein 0.0205 0.1915 0.4341
Brugia malayi Calcitonin receptor-like protein seb-1 0.0673 0.6474 0.6465
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0213 0.1998 0.2108
Schistosoma mansoni hypothetical protein 0.0043 0.0348 0.0775
Brugia malayi CXXC zinc finger family protein 0.0034 0.0254 0.0229
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0213 0.1998 0.7385
Entamoeba histolytica hypothetical protein 0.0043 0.0348 0.5
Brugia malayi hypothetical protein 0.0026 0.0183 0.0157
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0267 0.4579
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0267 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.003 0.0084
Onchocerca volvulus Huntingtin homolog 0.0148 0.1364 0.1338
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.003 0.0003
Brugia malayi Gooseberry protein 0.002 0.0118 0.0093
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.003 0.0004
Brugia malayi N-terminal motif family protein 0.0218 0.2045 0.2025
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0254 0.0228
Brugia malayi latrophilin 2 splice variant baaae 0.046 0.4402 0.4388
Echinococcus granulosus geminin 0.0205 0.1915 0.708
Onchocerca volvulus 0.002 0.0118 0.0089
Schistosoma mansoni dishevelled 0.0011 0.003 0.0051
Brugia malayi hypothetical protein 0.0148 0.1364 0.1342
Echinococcus granulosus tar DNA binding protein 0.0267 0.2521 0.9329
Schistosoma mansoni tar DNA-binding protein 0.0267 0.2521 0.5721
Schistosoma mansoni ferritin light chain 0.001 0.0025 0.0041
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0267 0.0276
Schistosoma mansoni hypothetical protein 0.046 0.4402 1
Echinococcus multilocularis cpg binding protein 0.0036 0.0273 0.0282
Brugia malayi Latrophilin receptor protein 2 0.0213 0.1998 0.1977
Brugia malayi hypothetical protein 0.0043 0.0348 0.0323
Loa Loa (eye worm) hypothetical protein 0.0011 0.003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0286 0.2702 0.2682
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.003 0.0004
Brugia malayi 'Paired box' domain containing protein 0.002 0.0118 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0267 0.2521 0.5721
Echinococcus multilocularis paired box protein pax 1 0.002 0.0118 0.0118
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0267 1
Echinococcus multilocularis ferritin 0.001 0.0025 0.0019
Onchocerca volvulus Huntingtin homolog 0.0148 0.1364 0.1338
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0267 1
Schistosoma mansoni dep domain containing protein 0.0011 0.003 0.0051
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0492 0.0467
Loa Loa (eye worm) pax transcription factor protein 2 0.1036 1 1
Brugia malayi RNA binding protein 0.0267 0.2521 0.2502
Loa Loa (eye worm) hypothetical protein 0.0673 0.6474 0.6465
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.0549 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0267 0.0276
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0267 1
Schistosoma mansoni tar DNA-binding protein 0.0267 0.2521 0.5721
Schistosoma mansoni ferritin 0.001 0.0025 0.0041
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.003 0.0024
Brugia malayi TAR-binding protein 0.0267 0.2521 0.2502
Loa Loa (eye worm) hypothetical protein 0.0026 0.0183 0.0156
Schistosoma mansoni dishevelled 0.0011 0.003 0.0051
Schistosoma mansoni hypothetical protein 0.0205 0.1915 0.4341
Entamoeba histolytica hypothetical protein 0.0043 0.0348 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.003 0.0084
Loa Loa (eye worm) TAR-binding protein 0.0267 0.2521 0.2501
Brugia malayi DIX domain containing protein 0.0011 0.003 0.0004
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0041 0.0036
Schistosoma mansoni hypothetical protein 0.0213 0.1998 0.4529
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0213 0.1998 0.1977
Onchocerca volvulus 0.002 0.0118 0.0089
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0091
Schistosoma mansoni hypothetical protein 0.0213 0.1998 0.4529
Brugia malayi RNA recognition motif domain containing protein 0.0267 0.2521 0.2502
Schistosoma mansoni paired box protein pax-1-related 0.002 0.0118 0.0253
Brugia malayi vab-3 gene. 0.002 0.0118 0.0093
Onchocerca volvulus 0.1036 1 1
Brugia malayi 'Paired box' domain containing protein 0.002 0.0118 0.0093
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.003 0.0024
Echinococcus granulosus paired box protein pax 6 0.002 0.0118 0.0413
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.003 0.0024
Brugia malayi paired box protein 0.002 0.0118 0.0093
Echinococcus multilocularis geminin 0.0205 0.1915 0.2021
Echinococcus multilocularis GPCR, family 2 0.0213 0.1998 0.2108
Schistosoma mansoni ferritin 0.001 0.0025 0.0041
Schistosoma mansoni paired box protein pax-6 0.002 0.0118 0.0253
Loa Loa (eye worm) RNA binding protein 0.0267 0.2521 0.2501
Schistosoma mansoni paired box protein pax-6 0.002 0.0118 0.0253
Schistosoma mansoni cpg binding protein 0.0036 0.0273 0.0605
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0267 0.0592
Entamoeba histolytica hypothetical protein 0.0043 0.0348 0.5
Echinococcus granulosus cpg binding protein 0.0036 0.0273 0.0987
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0348 0.0775
Loa Loa (eye worm) hypothetical protein 0.0011 0.003 0.0003
Brugia malayi hypothetical protein 0.0011 0.003 0.0004
Brugia malayi hypothetical protein 0.0011 0.003 0.0004
Schistosoma mansoni apoferritin-2 0.001 0.0025 0.0041
Schistosoma mansoni paired box protein pax-6 0.002 0.0118 0.0253
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.003 0.0051
Brugia malayi 'Paired box' domain containing protein 0.002 0.0118 0.0093
Schistosoma mansoni hypothetical protein 0.0012 0.0041 0.0077
Brugia malayi hypothetical protein 0.0017 0.0092 0.0066
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.003 0.0084
Echinococcus granulosus paired box protein pax 1 0.002 0.0118 0.0413
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.2045 0.2022
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0267 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0348 0.0361
Brugia malayi isocitrate dehydrogenase 0.0035 0.0267 0.0242
Echinococcus multilocularis paired box protein pax 6 0.002 0.0118 0.0118
Schistosoma mansoni survival motor neuron protein 0.0058 0.0492 0.1103
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0267 0.0276
Loa Loa (eye worm) hypothetical protein 0.002 0.0118 0.0091
Loa Loa (eye worm) hypothetical protein 0.0213 0.1998 0.1976
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0673 0.6474 0.6465
Schistosoma mansoni tar DNA-binding protein 0.0267 0.2521 0.5721
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0213 0.1998 0.2108
Loa Loa (eye worm) vab-3 0.002 0.0118 0.0091
Loa Loa (eye worm) latrophilin receptor protein 2 0.0213 0.1998 0.1976
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0025 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2702 0.2855
Schistosoma mansoni cpg binding protein 0.0036 0.0273 0.0605
Schistosoma mansoni ferritin 0.001 0.0025 0.0041
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0041 0.0125
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9448 1
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0025 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.003 0.0003
Echinococcus granulosus expressed protein 0.001 0.0025 0.0066
Schistosoma mansoni cpg binding protein 0.0034 0.0254 0.0563
Brugia malayi paired box pox-meso protein 0.002 0.0118 0.0093
Schistosoma mansoni hypothetical protein 0.0058 0.0492 0.1103
Schistosoma mansoni tar DNA-binding protein 0.0267 0.2521 0.5721
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0025 0.5
Echinococcus granulosus ferritin 0.001 0.0025 0.0066
Schistosoma mansoni ferritin light chain 0.001 0.0025 0.0041
Schistosoma mansoni ferritin 0.001 0.0025 0.0041
Schistosoma mansoni hypothetical protein 0.0213 0.1998 0.4529
Loa Loa (eye worm) hypothetical protein 0.0148 0.1364 0.134
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.0623 0.1402
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0267 0.0276
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0267 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0673 0.6474 0.6465
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.003 0.0004
Brugia malayi hypothetical protein 0.0286 0.2702 0.2683
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.003 0.0051
Loa Loa (eye worm) hypothetical protein 0.0218 0.2045 0.2024
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2702 1
Echinococcus multilocularis expressed protein 0.001 0.0025 0.0019
Echinococcus multilocularis paired box protein pax 6 0.002 0.0118 0.0118
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0267 0.0966
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0267 0.2521 0.2501
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.003 0.0003
Echinococcus multilocularis tar DNA binding protein 0.0267 0.2521 0.2663
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0213 0.1998 0.7385
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0027 0.0021
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.003 0.0084
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0027 0.0074
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0183 0.2949
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0267 0.0242
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.002 0.0118 0.0413

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.1962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 9.285 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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
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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