Detailed information for compound 1139530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.359 | Formula: C23H14F6N2O3
  • H donors: 2 H acceptors: 1 LogP: 6.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc2c1oc(c2)c1cccc(c1)C(F)(F)F)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C23H14F6N2O3/c24-22(25,26)15-5-1-3-13(11-15)19-12-14-4-2-6-18(20(14)33-19)31-21(32)30-16-7-9-17(10-8-16)34-23(27,28)29/h1-12H,(H2,30,31,32)
  • InChiKey: VKPRDKFASUKURC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.2474 0.9242
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0111 0.0416
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0111 0.0416
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0634 0.0824
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0413 0.0537
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0413 0.1542
Brugia malayi jmjC domain containing protein 0.0058 0.0522 0.1949
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0413 0.0413
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0015 0.0048 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0111 0.0416
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0164 0.1712 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0111 0.0145
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0015 0.0048 0.0048
Echinococcus granulosus histone acetyltransferase KAT2B 0.0151 0.1568 0.2038
Schistosoma mansoni peptidase Clp (S14 family) 0.025 0.2677 0.348
Echinococcus multilocularis thyroid hormone receptor alpha 0.0283 0.3049 0.3049
Echinococcus multilocularis peptidase Clp (S14 family) 0.0164 0.1712 0.1712
Echinococcus multilocularis phd:f box containing protein 0.0015 0.0048 0.0048
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.019 0.0541
Echinococcus multilocularis JmjC domain containing protein 4 0.0015 0.0048 0.0048
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0111 0.0145
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0522 0.0678
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0111 0.0416
Schistosoma mansoni microtubule-associated protein tau 0.0696 0.7691 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0111 0.0416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0111 0.0416
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0522 0.0678
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0634 0.0824
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0248 0.0323
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0248 0.0762
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0111 0.0145
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0111 0.0145
Schistosoma mansoni coup transcription factor 0.0021 0.0111 0.0145
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0111 0.0145
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0065 0.0084
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0155 0.1617 0.1617
Echinococcus granulosus GPCR family 2 0.0017 0.0065 0.0084
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0111 0.0111
Schistosoma mansoni thyroid hormone receptor 0.0283 0.3049 0.3965
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0474 0.1772
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0387 0.1292
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0017 0.0017
Schistosoma mansoni gabp alpha 0.0076 0.0726 0.0944
Echinococcus multilocularis lysine specific demethylase 6a 0.0015 0.0048 0.0048
Echinococcus granulosus GA binding protein alpha chain 0.0076 0.0726 0.0944
Echinococcus granulosus phd:f box containing protein 0.0015 0.0048 0.0062
Brugia malayi nuclear receptor NHR-88 0.0021 0.0111 0.0416
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.025 0.2677 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0065 0.0065
Schistosoma mansoni hypothetical protein 0.0017 0.0065 0.0084
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0474 0.1772
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0248 0.0323
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0111 0.0145
Schistosoma mansoni hypothetical protein 0.0262 0.2814 0.3658
Brugia malayi Pre-SET motif family protein 0.0232 0.2474 0.9242
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0111 0.0145
Schistosoma mansoni jumonji domain containing protein 0.0015 0.0048 0.0062
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.025 0.2677 0.348
Brugia malayi Fli-1 protein 0.023 0.2458 0.9181
Schistosoma mansoni hypothetical protein 0.0017 0.0065 0.0084
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0111 0.0111
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0111 0.0145
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0065 0.0065
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0111 0.0145
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.019 0.0541
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0285 0.1064
Onchocerca volvulus 0.0033 0.0248 0.0503
Brugia malayi jmjC domain containing protein 0.0015 0.0048 0.0178
Loa Loa (eye worm) hypothetical protein 0.0017 0.0065 0.0242
Brugia malayi Probable ClpP-like protease 0.025 0.2677 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.019 0.0541
Brugia malayi steroid hormone receptor 0.0021 0.0111 0.0416
Brugia malayi acetyltransferase, GNAT family protein 0.0155 0.1617 0.6039
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0111 0.0145
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0111 0.0145
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0111 0.0416
Loa Loa (eye worm) fli-1 protein 0.023 0.2458 0.9181
Loa Loa (eye worm) hypothetical protein 0.025 0.2677 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0164 0.1712 0.4744
Echinococcus granulosus microtubule associated protein 2 0.0696 0.7691 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.019 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0111 0.0416
Brugia malayi jmjC domain containing protein 0.0015 0.0048 0.0178
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0111 0.0416
Brugia malayi hypothetical protein 0.0028 0.019 0.071
Schistosoma mansoni hypothetical protein 0.0017 0.0065 0.0084
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.071
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0081 0.078 1
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0111 0.0416
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0111 0.0416
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0111 0.0416
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0164 0.1712 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.019 1
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0111 0.0145
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0248 0.0323
Echinococcus multilocularis GPCR, family 2 0.0017 0.0065 0.0065
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0387 0.1292
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0522 0.1949
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0017 0.0022
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0522 0.0678
Loa Loa (eye worm) hypothetical protein 0.0015 0.0048 0.0178
Loa Loa (eye worm) hypothetical protein 0.0053 0.0474 0.1772
Loa Loa (eye worm) hypothetical protein 0.0065 0.0603 0.2251
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0111 0.0416
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0111 0.0416
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0065 0.0242
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0111 0.0416
Leishmania major hypothetical protein, conserved 0.0028 0.019 0.243
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0111 0.0145
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.019 0.0541
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0081 0.078 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0111 0.0416
Schistosoma mansoni phosphatidylserine receptor 0.0015 0.0048 0.0062
Brugia malayi jmjC domain containing protein 0.0015 0.0048 0.0178
Brugia malayi Ets-domain containing protein 0.0076 0.0726 0.2712
Schistosoma mansoni phd/f-box containing protein 0.0015 0.0048 0.0062
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.025 0.2677 0.2677
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 1
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0111 0.0145
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0065 0.0242
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0262 0.2814 0.3658
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0474 0.1772
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0634 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0155 0.1617 0.2102
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0048 0.0178
Brugia malayi jmjC domain containing protein 0.0058 0.0522 0.1949
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Echinococcus granulosus lysine specific demethylase 6a 0.0015 0.0048 0.0062
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.025 0.2677 1
Brugia malayi ecdysteroid receptor 0.0021 0.0111 0.0416
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0413 0.1542
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.025 0.2677 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0234 0.0305
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0111 0.0416
Loa Loa (eye worm) hypothetical protein 0.0015 0.0048 0.0178
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0345 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0076 0.0726 0.0726
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0111 0.0145
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0634 0.2228
Echinococcus granulosus jumonji domain containing 1A 0.0015 0.0048 0.0062
Echinococcus multilocularis microtubule associated protein 2 0.0696 0.7691 0.7691
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0048 0.0178
Onchocerca volvulus 0.0264 0.2833 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0634 0.0824
Loa Loa (eye worm) hypothetical protein 0.0036 0.0285 0.1064
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0413 0.0537
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0111 0.0145
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0015 0.0048 0.0062
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.025 0.2677 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0248 0.0927
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.025 0.2677 1
Brugia malayi hypothetical protein 0.0018 0.0079 0.0293
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0111 0.0416
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0111 0.0111
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0522 0.0678
Loa Loa (eye worm) hypothetical protein 0.0081 0.078 0.2914
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0111 0.0416
Echinococcus granulosus JmjC domain containing protein 4 0.0015 0.0048 0.0062
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0065 0.0084
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0522 0.0522
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0111 0.0145
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0387 0.1292
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.019 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0111 0.0145
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0111 0.0416
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0111 0.0111
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0248 0.0248
Schistosoma mansoni protein phosphatase 2C 0.0015 0.0048 0.0062
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0413 0.0537
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0111 0.0416
Loa Loa (eye worm) hypothetical protein 0.0021 0.0111 0.0416
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0248 0.0323
Loa Loa (eye worm) hypothetical protein 0.0015 0.0048 0.0178
Brugia malayi Ets-domain containing protein 0.0076 0.0726 0.2712
Brugia malayi jmjC domain containing protein 0.0015 0.0048 0.0178
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0111 0.0145
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0634 0.0634
Brugia malayi nuclear hormone receptor 0.0021 0.0111 0.0416
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0387 0.0504
Brugia malayi Pre-SET motif family protein 0.0033 0.0248 0.0927
Plasmodium vivax SET domain protein, putative 0.0033 0.0248 0.0762
Schistosoma mansoni hypothetical protein 0.0013 0.0017 0.0022
Echinococcus granulosus peptidase Clp S14 family 0.0164 0.1712 0.2226
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0111 0.0111
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0111 0.0416
Loa Loa (eye worm) acetyltransferase 0.0155 0.1617 0.6039
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0413 0.0537
Schistosoma mansoni thyroid hormone receptor 0.0283 0.3049 0.3965
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0841 0.3015
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0048 0.0178
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0262 0.2814 0.2814
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0345 0.113
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0248 0.0248
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0522 0.0678
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0841 0.3015
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0413 0.0413
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0413 0.0537
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0248 0.0323
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0522 0.0522
Toxoplasma gondii hypothetical protein 0.0086 0.0841 0.3015
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0065 0.0242
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0111 0.0111
Schistosoma mansoni hypothetical protein 0.0017 0.0065 0.0084
Echinococcus multilocularis jumonji domain containing 1A 0.0015 0.0048 0.0048
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0076 0.0726 0.2712
Trichomonas vaginalis set domain proteins, putative 0.0264 0.2833 1
Schistosoma mansoni hypothetical protein 0.0036 0.0285 0.037
Schistosoma mansoni ets-related 0.023 0.2458 0.3196
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0111 0.0416
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0111 0.0111
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0111 0.0416

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 uM Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay ChEMBL. 20542694

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

1 literature reference was collected for this gene.

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