Detailed information for compound 1309540

Basic information

Technical information
  • TDR Targets ID: 1309540
  • Name: 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-y l)thiourea
  • MW: 276.357 | Formula: C13H16N4OS
  • H donors: 2 H acceptors: 1 LogP: 2.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)NC(=Nc1n[nH]c(c1)C)S
  • InChi: 1S/C13H16N4OS/c1-3-18-11-6-4-10(5-7-11)14-13(19)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,19)
  • InChiKey: YGFOEKOWSQLWCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC00528816
  • STK179856
  • ST074356
  • MLS000683950
  • N-(4-ethoxyphenyl)-N'-(3-methyl-1H-pyrazol-5-yl)thiourea
  • SMR000295706

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens mannose phosphate isomerase Starlite/ChEMBL No references
Homo sapiens lamin A/C 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
Plasmodium knowlesi mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO Get druggable targets OG5_127555 All targets in OG5_127555
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania mexicana phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus multilocularis mannose 6 phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Plasmodium vivax mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Loa Loa (eye worm) mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01809 mannose-6-phosphate isomerase [EC5.3.1.8], putative Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi mannose-6-phosphate isomerase, class I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma cruzi phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans mannose-6-phosphate isomerase capable of functionally substituting for S. cerevisiae PMI40 (YER003C) Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus mannose 6 phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii phosphomannose isomerase type I protein Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Babesia bovis phosphomannose isomerase type I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Trypanosoma cruzi phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Neospora caninum hypothetical protein Get druggable targets OG5_127555 All targets in OG5_127555
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho Get druggable targets OG5_127555 All targets in OG5_127555
Theileria parva mannose-6-phosphate isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi mannose-6-phosphate isomerase, class I family protein Get druggable targets OG5_127555 All targets in OG5_127555
Candida albicans mannose-6-phosphate isomerase capable of functionally substituting for S. cerevisiae PMI40 (YER003C) Get druggable targets OG5_127555 All targets in OG5_127555
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense phosphomannose isomerase, putative Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) mannose-6-phosphate isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii Phosphomannose isomerase type I, putative Get druggable targets OG5_127555 All targets in OG5_127555
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani phosphomannose isomerase Get druggable targets OG5_127555 All targets in OG5_127555
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0328 1 1
Echinococcus multilocularis musashi 0.0033 0.0539 0.1657
Leishmania major phosphomannose isomerase 0.0117 0.3252 1
Schistosoma mansoni mannose-6-phosphate isomerase 0.0117 0.3252 0.2977
Brugia malayi intermediate filament protein 0.0033 0.0539 0.0486
Onchocerca volvulus 0.0033 0.0539 0.0154
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1842 0.5664
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1842 0.5664
Echinococcus granulosus transmembrane protease serine 3 0.0028 0.0391 0.1202
Brugia malayi Trypsin family protein 0.0028 0.0391 0.0337
Brugia malayi Trypsin family protein 0.0028 0.0391 0.0337
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1842 0.151
Echinococcus granulosus intermediate filament protein 0.0033 0.0539 0.1657
Schistosoma mansoni intermediate filament proteins 0.0033 0.0539 0.0154
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0117 0.3252 0.3214
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 0.3252 0.5
Echinococcus granulosus mannose 6 phosphate isomerase 0.0117 0.3252 1
Loa Loa (eye worm) trypsin family protein 0.0028 0.0391 0.0391
Echinococcus multilocularis Mastin 0.0028 0.0391 0.1202
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0539 0.0486
Echinococcus granulosus glycoprotein Antigen 5 0.0028 0.0391 0.1202
Loa Loa (eye worm) hypothetical protein 0.0028 0.0391 0.0391
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0055 0.0055
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0328 1 1
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 0.3252 0.3252
Echinococcus granulosus Mastin 0.0028 0.0391 0.1202
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1842 0.5072
Echinococcus multilocularis glycoprotein Antigen 5 0.0028 0.0391 0.1202
Trypanosoma cruzi phosphomannose isomerase, putative 0.0117 0.3252 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1842 0.5072
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0117 0.3252 0.5
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0117 0.3252 1
Toxoplasma gondii phosphomannose isomerase type I protein 0.0117 0.3252 1
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0117 0.3252 0.5
Brugia malayi Trypsin family protein 0.0028 0.0391 0.0337
Onchocerca volvulus 0.0328 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0028 0.0391 0.1202
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0028 0.0391 0.1202
Loa Loa (eye worm) hypothetical protein 0.0032 0.052 0.052
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0028 0.0391 0.1202
Onchocerca volvulus 0.0301 0.9107 0.907
Echinococcus granulosus lamin dm0 0.0033 0.0539 0.1657
Loa Loa (eye worm) hypothetical protein 0.0028 0.0391 0.0391
Entamoeba histolytica phosphomannose isomerase, putative 0.0117 0.3252 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0117 0.3252 1
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.0064 0.1533 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1842 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0539 0.0539
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0117 0.3252 0.3214
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0028 0.0391 0.1202
Echinococcus granulosus lamin 0.0033 0.0539 0.1657
Echinococcus multilocularis lamin dm0 0.0033 0.0539 0.1657
Echinococcus multilocularis lamin 0.0033 0.0539 0.1657
Loa Loa (eye worm) hypothetical protein 0.0328 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0539 0.0539
Echinococcus multilocularis transmembrane protease serine 3 0.0028 0.0391 0.1202
Echinococcus multilocularis enteropeptidase 0.0028 0.0391 0.1202
Trypanosoma brucei phosphomannose isomerase 0.0117 0.3252 0.5
Schistosoma mansoni lamin 0.0033 0.0539 0.0154
Loa Loa (eye worm) hypothetical protein 0.0028 0.0391 0.0391
Brugia malayi hypothetical protein 0.0028 0.0391 0.0337
Schistosoma mansoni lamin 0.0033 0.0539 0.0154
Loa Loa (eye worm) hypothetical protein 0.0028 0.0391 0.0391
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1842 0.5072
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0539 0.0539
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0117 0.3252 0.3252
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0328 1 1
Onchocerca volvulus 0.0033 0.0539 0.0154
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1842 0.151
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0117 0.3252 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0028 0.0391 0.0337
Echinococcus granulosus enteropeptidase 0.0028 0.0391 0.1202
Brugia malayi Trypsin-like protease protein 5 0.0028 0.0391 0.0337
Loa Loa (eye worm) hypothetical protein 0.0028 0.0391 0.0391

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.4115 um PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ] ChEMBL. No reference
IC50 (binding) > 50 uM PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521] ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) = 14.1254 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) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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