Detailed information for compound 1447611

Basic information

Technical information
  • TDR Targets ID: 1447611
  • Name: MLS001003903
  • MW: 287.314 | Formula: C15H17N3O3
  • H donors: 0 H acceptors: 4 LogP: 3.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)C(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
  • InChi: 1S/C15H17N3O3/c1-9-5-6-13(10(2)7-9)14(19)8-17-12(4)15(18(20)21)11(3)16-17/h5-7H,8H2,1-4H3
  • InChiKey: SRHUZRLOTWRWID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000377617
  • ZINC02622862
  • T5262355

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1071 0.927 1
Brugia malayi GSG2 0.0646 0.5443 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0646 0.5443 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0171 0.0313
Onchocerca volvulus 0.0081 0.036 0.1283
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0171 0.0315
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0116 0.0678 0.1236
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0104 0.0568 0.1034
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0116 0.0678 0.9563
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0646 0.5443 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0503 0.4161 0.7645
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Echinococcus multilocularis dual specificity 0.0503 0.4161 0.7632
Echinococcus granulosus serine:threonine protein kinase haspin 0.0646 0.5443 1
Plasmodium falciparum conserved protein, unknown function 0.012 0.0708 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0081 0.036 0.4871
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Onchocerca volvulus Putative endochitinase 0.0085 0.0391 0.2052
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus multilocularis serine:threonine protein kinase NLK 0.0116 0.0678 0.1198
Leishmania major UDP-galactopyranose mutase 0.0081 0.036 0.08
Echinococcus multilocularis dual specificity 0.0503 0.4161 0.7632
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Entamoeba histolytica protein kinase, putative 0.0503 0.4161 1
Loa Loa (eye worm) haspin protein kinase 0.0651 0.5487 1
Loa Loa (eye worm) hypothetical protein 0.012 0.0708 0.129
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Brugia malayi endochitinase 0.0085 0.0391 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis serine/threonine kinase, putative 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Leishmania major chitinase 0.0075 0.0309 0.0676
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.0678 0.157
Echinococcus granulosus serine:threonine protein kinase haspin 0.0646 0.5443 1
Echinococcus granulosus dual specificity 0.0503 0.4161 0.7632
Trypanosoma cruzi UDP-galactopyranose mutase 0.0081 0.036 0.08
Giardia lamblia Kinase, CMGC DYRK 0.0503 0.4161 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0081 0.036 0.4871
Mycobacterium tuberculosis Possible oxidoreductase 0.0081 0.036 0.0167
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Schistosoma mansoni immunophilin 0.0044 0.0029 0.0054
Echinococcus granulosus lysine specific histone demethylase 1A 0.0081 0.036 0.061
Echinococcus granulosus dual specificity 0.0503 0.4161 0.7632
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Brugia malayi endochitinase 0.0075 0.0309 0.0567
Loa Loa (eye worm) FKBP5 protein 0.0044 0.0029 0.0054
Loa Loa (eye worm) chitinase I 0.0075 0.0309 0.0562
Giardia lamblia Kinase, CAMK CAMKL 0.0116 0.0678 0.157
Mycobacterium ulcerans monoamine oxidase 0.0081 0.036 0.0331
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0116 0.0678 0.9563
Schistosoma mansoni immunophilin 0.0044 0.0029 0.0054
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0081 0.036 0.4871
Giardia lamblia Kinase, CAMK CAMKL 0.0116 0.0678 0.157
Entamoeba histolytica cell division protein kinase 2, putative 0.0116 0.0678 0.157
Schistosoma mansoni hypothetical protein 0.0646 0.5443 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0524 0.0954
Echinococcus granulosus Pfam-B_8186 domain containing protein 0.0112 0.0634 0.1117
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0081 0.036 0.5
Echinococcus granulosus Cell division cycle 2 protein kinase 0.0116 0.0678 0.1198
Trichomonas vaginalis G protein-coupled receptor kinase, putative 0.0116 0.0678 0.157
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0044 0.0029 0.0054
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Onchocerca volvulus 0.012 0.0708 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus dual specificity 0.0503 0.4161 0.7632
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0568 0.1043
Entamoeba histolytica protein kinase domain containing protein 0.0503 0.4161 1
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.012 0.0708 0.13
Mycobacterium ulcerans oxidoreductase 0.0081 0.036 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1152 1 1
Brugia malayi Endochitinase 0.0085 0.0391 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.012 0.0708 0.1253
Onchocerca volvulus 0.012 0.0708 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0044 0.0029 0.0054
Entamoeba histolytica protein kinase, putative 0.0104 0.0568 0.1302
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Trypanosoma brucei protein kinase, putative 0.0116 0.0678 0.157
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0503 0.4161 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0081 0.036 0.061
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.012 0.0708 0.1253
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Plasmodium vivax hypothetical protein, conserved 0.0081 0.036 0.4871
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0678 0.157
Onchocerca volvulus Putative endochitinase 0.0085 0.0391 0.2052
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Entamoeba histolytica chitinase, putative 0.0075 0.0309 0.0676
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Brugia malayi cyclin-dependent kinase 7 homolog 0.0116 0.0678 0.1246
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0503 0.4161 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Entamoeba histolytica protein kinase domain containing protein 0.0104 0.0568 0.1302
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0081 0.036 0.0331
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0612 0.5141 0.9442
Schistosoma mansoni serine/threonine kinase 0.0116 0.0678 0.1246
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus mitogen activated protein kinase 15 0.0116 0.0678 0.1198
Plasmodium vivax hypothetical protein, conserved 0.0081 0.036 0.4871
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0081 0.036 0.061
Loa Loa (eye worm) microfilarial chitinase 0.0073 0.0291 0.0529
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Trypanosoma cruzi UDP-galactopyranose mutase 0.0081 0.036 0.08
Onchocerca volvulus Putative endochitinase 0.0085 0.0391 0.2052
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0503 0.4161 1
Trichomonas vaginalis protein kinase atmrk1, putative 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Schistosoma mansoni hypothetical protein 0.0112 0.0634 0.1165
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0044 0.0029 0.0054
Echinococcus multilocularis hypothetical protein 0.0112 0.0634 0.1117
Schistosoma mansoni protein kinase 0.0116 0.0678 0.1246
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0081 0.036 0.0661
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus lysine specific histone demethylase 1A 0.0081 0.036 0.061
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) hypothetical protein 0.012 0.0708 0.129
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0568 0.1302
Echinococcus multilocularis cyclin dependent kinase 9 0.0116 0.0678 0.1198
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus dual specificity 0.0104 0.0568 0.0994
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Mycobacterium tuberculosis Conserved hypothetical protein 0.0081 0.036 0.0167
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) cuticular endochitinase 0.0075 0.0309 0.0562
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0503 0.4161 1
Brugia malayi hypothetical protein 0.0646 0.5443 1
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) hypothetical protein 0.006 0.0171 0.0313
Echinococcus multilocularis dual specificity 0.0104 0.0568 0.0994
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0081 0.036 0.0661
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0044 0.0029 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0104 0.0568 0.1302
Echinococcus multilocularis dual specificity 0.0503 0.4161 0.7632
Echinococcus granulosus cyclin dependent kinase 9 0.0116 0.0678 0.1198
Entamoeba histolytica hypothetical protein 0.0112 0.0634 0.1464
Brugia malayi SWIRM domain containing protein 0.0081 0.036 0.0661
Toxoplasma gondii hypothetical protein 0.012 0.0708 0.0915
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Mycobacterium ulcerans chitinase/cellulase 0.0064 0.0209 0.018
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0116 0.0678 0.157
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.0116 0.0678 0.1236
Brugia malayi amine oxidase, flavin-containing family protein 0.0081 0.036 0.0661
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0081 0.036 0.4871
Loa Loa (eye worm) haspin protein kinase 0.0646 0.5443 0.992
Plasmodium falciparum MO15-related protein kinase 0.0116 0.0678 0.9563
Plasmodium falciparum protoporphyrinogen oxidase 0.0081 0.036 0.4871
Schistosoma mansoni hypothetical protein 0.012 0.0708 0.13
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.0678 0.1246
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Schistosoma mansoni amine oxidase 0.0081 0.036 0.0661
Brugia malayi Protein kinase domain containing protein 0.0116 0.0678 0.1246
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) haspin protein kinase 0.0646 0.5443 0.992
Leishmania major serine/threonine kinase-like protein, putative 0.0116 0.0678 0.157
Loa Loa (eye worm) hypothetical protein 0.0099 0.0524 0.0954
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0104 0.0568 0.1302
Echinococcus granulosus serine:threonine protein kinase NLK 0.0116 0.0678 0.1198
Plasmodium vivax hypothetical protein, conserved 0.012 0.0708 1
Brugia malayi Protein kinase domain containing protein 0.0104 0.0568 0.1043
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0116 0.0678 0.157
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0044 0.0029 0.0054
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.0116 0.0678 0.1198
Entamoeba histolytica protein kinase, putative 0.0104 0.0568 0.1302
Trichomonas vaginalis CMGC family protein kinase 0.0503 0.4161 1
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus multilocularis 0.0081 0.036 0.061
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0104 0.0568 0.1302
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0116 0.0678 0.157
Brugia malayi hypothetical protein 0.0081 0.036 0.0661
Loa Loa (eye worm) hypothetical protein 0.0064 0.0209 0.038
Schistosoma mansoni amine oxidase 0.0081 0.036 0.0661
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Entamoeba histolytica hypothetical protein 0.0104 0.0568 0.1302
Mycobacterium ulcerans chitinase/cellulase 0.0064 0.0209 0.018
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Chlamydia trachomatis protoporphyrinogen oxidase 0.0081 0.036 0.5
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0503 0.4161 0.7583
Brugia malayi Cell division protein kinase 2 0.0116 0.0678 0.1246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0171 0.0315
Schistosoma mansoni serine/threonine protein kinase 0.0503 0.4161 0.7645
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Echinococcus granulosus tm gpcr rhodopsin 0.0612 0.5141 0.9442
Giardia lamblia Kinase, CAMK CAMKL 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Loa Loa (eye worm) hypothetical protein 0.0081 0.036 0.0656
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Mycobacterium ulcerans dehydrogenase 0.0081 0.036 0.0331
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0646 0.5443 1
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157
Trichomonas vaginalis CAMK family protein kinase 0.0116 0.0678 0.157

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.7157 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) 20.5878 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 (binding) = 39.8107 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 for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 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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