Detailed information for compound 1431106

Basic information

Technical information
  • TDR Targets ID: 1431106
  • Name: [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-methylphenoxy)acetate
  • MW: 332.781 | Formula: C17H17ClN2O3
  • H donors: 1 H acceptors: 1 LogP: 3.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(O/N=C(/Cc1ccc(cc1)Cl)\N)COc1ccc(cc1)C
  • InChi: 1S/C17H17ClN2O3/c1-12-2-8-15(9-3-12)22-11-17(21)23-20-16(19)10-13-4-6-14(18)7-5-13/h2-9H,10-11H2,1H3,(H2,19,20)
  • InChiKey: RMXODHSIBMGBRN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methylphenoxy)acetic acid [[1-amino-2-(4-chlorophenyl)ethylidene]amino] ester
  • [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-methylphenoxy)ethanoate
  • MLS000556012
  • SMR000147529
  • STK100038

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Saccharomyces cerevisiae protein transporter TIM10 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva mitochondrial import inner membrane translocase subunit tim10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein trans. across mito. Intermembrane space Get druggable targets OG5_128839 All targets in OG5_128839
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 Get druggable targets OG5_128839 All targets in OG5_128839
Loa Loa (eye worm) transport to inner mitochondrial membrane family member Get druggable targets OG5_128839 All targets in OG5_128839
Toxoplasma gondii TIM10 family protein, putative Get druggable targets OG5_128839 All targets in OG5_128839
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 Get druggable targets OG5_128839 All targets in OG5_128839
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Echinococcus granulosus expressed protein Get druggable targets OG5_128839 All targets in OG5_128839
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum Tim10/DDP family zinc finger containing protein, putative Get druggable targets OG5_128839 All targets in OG5_128839
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis expressed protein Get druggable targets OG5_128839 All targets in OG5_128839
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium yoelii small zinc finger-like protein-related Get druggable targets OG5_128839 All targets in OG5_128839
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Mitochondrial import inner membrane translocase subunit Tim10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans protein trans. across mito. Intermembrane space Get druggable targets OG5_128839 All targets in OG5_128839
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium berghei mitochondrial import inner membrane translocase subunit TIM10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Babesia bovis mitochondrial transport complex Tim10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium knowlesi mitochondrial import inner membrane translocase subunit TIM10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative Get druggable targets OG5_128839 All targets in OG5_128839
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Neospora caninum mitochondrial import inner membrane translocase subunit tim10, putative Get druggable targets OG5_128839 All targets in OG5_128839
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
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0058 0.2803 0.2803
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.9845 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.9845 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.9845 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0925 0.0939
Echinococcus granulosus expressed protein 0.0058 0.2803 0.2803
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.5557 0.5644
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Echinococcus granulosus transcription factor Dp 1 0.0046 0.1365 0.1365
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.5557 0.5644
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1721 0.1721
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.5557 0.5557
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0058 0.2803 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0058 0.2803 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.9845 0.9845
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.9845 0.9845
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.9845 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.5557 0.5557
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0925 0.0925
Giardia lamblia Kinase, PLK 0.0114 0.9845 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Toxoplasma gondii TIM10 family protein, putative 0.0058 0.2803 1
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0058 0.2803 0.2847
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Brugia malayi jmjC domain containing protein 0.0043 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.006 0.314 0.3189
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.468 0.4754
Schistosoma mansoni kinase 0.0058 0.2842 0.2887
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.9845 1
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0058 0.2803 0.2847
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1721 0.1721
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.1365 0.1365
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.5557 0.5557
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.9845 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7041 0.7152
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0925 0.0939
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0925 0.0939
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0058 0.2803 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.9845 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.9845 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.9845 0.9845
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.9845 1
Echinococcus multilocularis expressed protein 0.0058 0.2803 0.2803
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0925 0.0925

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.57 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 9.22 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
IC50 (functional) = 20.43 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 34.22 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 56.7 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003] ChEMBL. No reference
IC50 (functional) = 61.9 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003] ChEMBL. No reference
Potency (functional) 0.2617 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) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6679 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 35.4813 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 for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 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
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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