Detailed information for compound 1591273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.392 | Formula: C22H17F3N4O
  • H donors: 2 H acceptors: 2 LogP: 4.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc([nH]c1c1ccccc1)C(F)(F)F)N1CCc2c(C1)[nH]c1c2cccc1
  • InChi: 1S/C22H17F3N4O/c23-22(24,25)21-27-18(13-6-2-1-3-7-13)19(28-21)20(30)29-11-10-15-14-8-4-5-9-16(14)26-17(15)12-29/h1-9,26H,10-12H2,(H,27,28)
  • InChiKey: DFZARXBAEBGSHM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
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
Loa Loa (eye worm) hypothetical protein 0.0128 0.0439 0.0439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0241 0.09 0.09
Schistosoma mansoni retinoic acid receptor RXR 0.1334 0.5322 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi nuclear receptor RXR 0.0114 0.0384 0.0384
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0114 0.0384 0.0384
Onchocerca volvulus Bile acid receptor homolog 0.249 1 1
Brugia malayi nuclear receptor NHR-88 0.0114 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0128 0.0439 0.0439
Schistosoma mansoni coup transcription factor 0.0241 0.09 0.1691
Loa Loa (eye worm) nuclear hormone receptor 0.0114 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Onchocerca volvulus Protein ultraspiracle homolog 0.0241 0.09 0.0537
Brugia malayi tailless protein 0.0114 0.0384 0.0384
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.049 0.437
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.09 0.09
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0091 0.0814
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0114 0.0384 0.0799
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.1122 1
Echinococcus granulosus FTZ F1 alpha 0.0241 0.09 0.1691
Brugia malayi nuclear receptor RXR 0.0128 0.0439 0.0439
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.09 0.1873
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0241 0.09 0.1691
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0241 0.09 0.1691
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0296 0.1122 1
Brugia malayi Nuclear hormone receptor E75 0.0114 0.0384 0.0384
Echinococcus granulosus thyroid hormone receptor alpha 0.0114 0.0384 0.0721
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0241 0.09 0.1873
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Brugia malayi conserved hypotetical protein 0.0114 0.0384 0.0384
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0091 0.0814
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0128 0.0439 0.0825
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0114 0.0384 0.0799
Brugia malayi nuclear receptor NHR-67 0.0114 0.0384 0.0384
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0241 0.09 0.1691
Schistosoma mansoni nuclear hormone receptor 0.0114 0.0384 0.0721
Schistosoma mansoni nuclear hormone receptor 0.0241 0.09 0.1691
Brugia malayi ecdysone receptor 0.0114 0.0384 0.0384
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.049 0.437
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0128 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.249 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi hypothetical protein 0.0182 0.0661 0.0661
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0241 0.09 0.09
Brugia malayi Nuclear hormone receptor E75 0.0114 0.0384 0.0384
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0241 0.09 0.1691
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0091 0.0814
Brugia malayi Steroid receptor seven-up type 2 0.0241 0.09 0.09
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0241 0.09 0.09
Schistosoma mansoni nuclear receptor 0.0114 0.0384 0.0721
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0114 0.0384 0.0721
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.09 0.09
Echinococcus granulosus ecdysone induced protein 78C 0.0241 0.09 0.1691
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.1122 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0241 0.09 0.09
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0091 0.0814
Schistosoma mansoni nuclear receptor 0.0114 0.0384 0.0721
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.09 0.1691
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.09 0.09
Brugia malayi hypothetical protein 0.0128 0.0439 0.0439
Brugia malayi nuclear hormone receptor family member odr-7 0.0114 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0241 0.09 0.09
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.049 0.437
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0241 0.09 0.1691
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1206 0.4806 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0241 0.09 0.1691
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0128 0.0439 0.0825
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0166 0.0166
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0241 0.09 0.09
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0114 0.0384 0.0721
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0166 0.0166
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0128 0.1143
Brugia malayi Nuclear hormone receptor-like 1 0.0128 0.0439 0.0439
Loa Loa (eye worm) nuclear receptor NHR-67 0.0114 0.0384 0.0384
Echinococcus multilocularis microtubule associated protein 2 0.0677 0.2662 0.5539
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0128 0.0439 0.0439
Onchocerca volvulus 0.0241 0.09 0.0537
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0241 0.09 0.1873
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi hypothetical protein 0.0114 0.0384 0.0384
Echinococcus multilocularis nuclear receptor nhr 48 0.0114 0.0384 0.0799
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi hypothetical protein 0.0128 0.0439 0.0439
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0241 0.09 0.1873
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Loa Loa (eye worm) DR-78 0.0114 0.0384 0.0384
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0241 0.09 0.1691
Schistosoma mansoni nuclear hormone receptor 0.0114 0.0384 0.0721
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0089 0.0089
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0241 0.09 0.09
Mycobacterium ulcerans hypothetical protein 0.0156 0.0554 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0114 0.0384 0.0721
Onchocerca volvulus 0.0182 0.0661 0.0289
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0114 0.0384 0.0799
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0114 0.0384 0.0799
Brugia malayi photoreceptor-specific nuclear receptor 0.0241 0.09 0.09
Schistosoma mansoni RAR-like nuclear receptor 0.0241 0.09 0.1691
Brugia malayi orphan nuclear receptor NR2E1 0.0114 0.0384 0.0384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0241 0.09 0.1873
Loa Loa (eye worm) hypothetical protein 0.0128 0.0439 0.0439
Schistosoma mansoni microtubule-associated protein tau 0.0677 0.2662 0.5002
Loa Loa (eye worm) steroid hormone receptor 0.0241 0.09 0.09
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0241 0.09 0.1691
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0241 0.09 0.1691
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0241 0.09 0.09
Schistosoma mansoni thyroid hormone receptor 0.0241 0.09 0.1691
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Brugia malayi nuclear hormone receptor 0.0114 0.0384 0.0384
Schistosoma mansoni steroid hormone receptor ad4bp 0.0241 0.09 0.1691
Echinococcus multilocularis ecdysone induced protein 78C 0.0241 0.09 0.1873
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0241 0.09 0.09
Echinococcus granulosus microtubule associated protein 2 0.0677 0.2662 0.5002
Loa Loa (eye worm) hypothetical protein 0.006 0.0166 0.0166
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0114 0.0384 0.0721
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1334 0.5322 1
Toxoplasma gondii hypothetical protein 0.0048 0.0116 1
Brugia malayi nuclear hormone receptor 0.0241 0.09 0.09
Brugia malayi nuclear receptor NHR-88 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0041 0.0089 0.0089
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0241 0.09 0.09
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0241 0.09 0.0537
Echinococcus multilocularis FTZ F1 alpha 0.0241 0.09 0.1873
Brugia malayi hypothetical protein 0.0114 0.0384 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0241 0.09 0.09
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0241 0.09 0.09
Schistosoma mansoni hypothetical protein 0.0041 0.0089 0.0168
Schistosoma mansoni zinc finger protein 0.0114 0.0384 0.0721
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0128 0.0439 0.0825
Schistosoma mansoni nuclear receptor nhr-48 0.0114 0.0384 0.0721
Leishmania major mitochondrial DNA polymerase beta 0.0296 0.1122 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0241 0.09 0.1873
Brugia malayi Nuclear hormone receptor-like 1 0.0128 0.0439 0.0439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0241 0.09 0.09
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0241 0.09 0.09
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0128 0.0439 0.0914
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0241 0.09 0.1691
Loa Loa (eye worm) hypothetical protein 0.0128 0.0439 0.0439
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0166 0.0166
Brugia malayi steroid hormone receptor 0.0241 0.09 0.09
Loa Loa (eye worm) hypothetical protein 0.0182 0.0661 0.0661
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384
Brugia malayi nuclear hormone receptor family member nhr-6 0.0114 0.0384 0.0384
Schistosoma mansoni thyroid hormone receptor 0.0241 0.09 0.1691
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.0554 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0241 0.09 0.09
Echinococcus multilocularis thyroid hormone receptor alpha 0.0241 0.09 0.1873
Echinococcus granulosus Nuclear hormone receptor HR96 0.0114 0.0384 0.0721
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0114 0.0384 0.0721
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0241 0.09 0.1691
Echinococcus granulosus Nuclear hormone receptor HR96 0.0114 0.0384 0.0721
Loa Loa (eye worm) hypothetical protein 0.0241 0.09 0.09
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0114 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0114 0.0384 0.0384

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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