Detailed information for compound 1708553

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.958 | Formula: C20H26ClF3N4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(=O)NC1CCCCC1)CN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C20H26ClF3N4O4S/c21-17-7-6-15(12-16(17)20(22,23)24)33(31,32)28-10-8-27(9-11-28)13-18(29)26-19(30)25-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H2,25,26,29,30)
  • InChiKey: KWDVFMTXGMXNLG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633

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
Schistosoma mansoni intermediate filament proteins 0.003 0.2312 0.2432
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0757 0.0907
Loa Loa (eye worm) hypothetical protein 0.0045 0.4516 0.4848
Echinococcus granulosus lamin dm0 0.003 0.2312 0.2989
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6722 0.7217
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.1502 0.172
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.2625 0.481
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0757 0.0907
Echinococcus multilocularis musashi 0.003 0.2312 0.2989
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.4509 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3961 0.3769
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.3747 0.4909
Schistosoma mansoni hypothetical protein 0.0019 0.0757 0.0407
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.5317 0.701
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.2354 0.4659
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.2068 0.222
Mycobacterium ulcerans thioesterase TesA 0.0025 0.1627 0.2064
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0757 0.0907
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.5317 0.6345
Echinococcus multilocularis zinc finger protein 0.0022 0.1129 0.1405
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.2625 0.533
Echinococcus granulosus GPCR family 2 0.0019 0.0757 0.0907
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.2625 0.481
Schistosoma mansoni hypothetical protein 0.0019 0.0757 0.0407
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0726 0.0366
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.2625 1
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.1299 0.1394
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.156 0.2692
Loa Loa (eye worm) hypothetical protein 0.006 0.6722 0.7217
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.5317 0.5168
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0757 0.0463
Echinococcus multilocularis lamin 0.003 0.2312 0.2989
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2354 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2354 0.4065
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0824 0.0884
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.4509 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0757 0.0463
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0726 0.0865
Trypanosoma cruzi ISWI complex protein 0.0017 0.0445 0.5
Brugia malayi Bromodomain containing protein 0.0042 0.4126 0.3939
Schistosoma mansoni lamin 0.003 0.2312 0.2432
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.1604 0.2041
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.1502 0.172
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.2625 0.481
Echinococcus granulosus lamin 0.003 0.2312 0.2989
Mycobacterium ulcerans thioesterase 0.0025 0.1627 0.2064
Trypanosoma cruzi ISWI complex protein 0.0017 0.0445 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.2354 0.2111
Mycobacterium ulcerans polyketide synthase 0.003 0.2354 0.4065
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.2312 0.2068
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.2354 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.2354 0.4659
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.2625 0.481
Onchocerca volvulus 0.0052 0.5581 0.9285
Echinococcus multilocularis GPCR, family 2 0.0019 0.0757 0.0907
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.4509 1
Trypanosoma brucei ISWI complex protein 0.0017 0.0445 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.2233 0.2398
Loa Loa (eye worm) hypothetical protein 0.0041 0.3961 0.4253
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.2354 0.4065
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.2625 0.533
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6722 0.6618
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.222 0.4328
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.222 0.4328
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.7551 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0823 0.2574
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.5317 0.701
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0726 0.0865
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.1604 0.2041
Loa Loa (eye worm) hypothetical protein 0.0047 0.4822 0.5176
Onchocerca volvulus 0.003 0.2312 0.0647
Schistosoma mansoni bromodomain containing protein 0.007 0.8124 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0757 0.0813
Schistosoma mansoni hypothetical protein 0.0023 0.1299 0.1112
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.4509 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.4137 0.4441
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.2625 0.481
Loa Loa (eye worm) hypothetical protein 0.0051 0.5317 0.5707
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0726 0.0366
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.2312 0.2482
Schistosoma mansoni hypothetical protein 0.0019 0.0757 0.0407
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.5317 0.701
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0308 0.0331
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2354 0.4065
Loa Loa (eye worm) hypothetical protein 0.0014 0.0079 0.0085
Onchocerca volvulus 0.003 0.2312 0.0647
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.1627 0.2064
Mycobacterium ulcerans polyketide synthase 0.0032 0.2625 0.481
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.1502 0.172
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.6256 0.6137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.5317 0.6345
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0757 0.0813
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.7551 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.2354 0.4659
Schistosoma mansoni zinc finger protein 0.0022 0.1129 0.0891
Leishmania major hypothetical protein, conserved 0.0017 0.0445 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.9315 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.1098 0.3708
Loa Loa (eye worm) hypothetical protein 0.0019 0.0726 0.0779
Schistosoma mansoni hypothetical protein 0.0041 0.3961 0.4579
Echinococcus granulosus zinc finger protein 0.0022 0.1129 0.1405
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.2068 0.395
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.2625 0.533
Schistosoma mansoni lamin 0.003 0.2312 0.2432
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0757 0.0907
Loa Loa (eye worm) fatty acid synthase 0.003 0.2296 0.2465
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0726 0.0865
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.5317 0.701
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.1627 0.2859
Echinococcus granulosus intermediate filament protein 0.003 0.2312 0.2989
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0726 0.0366
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6722 0.6618
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.5317 0.6345
Brugia malayi intermediate filament protein 0.003 0.2312 0.2068
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.5851 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0438 0.047
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.2354 0.4065
Echinococcus multilocularis lamin dm0 0.003 0.2312 0.2989
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1127 0.1618
Schistosoma mansoni hypothetical protein 0.0019 0.0757 0.0407
Loa Loa (eye worm) hypothetical protein 0.003 0.2312 0.2482
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.3747 0.4909
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0726 0.0865
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.1604 0.151
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0726 0.0366
Brugia malayi AMP-binding enzyme family protein 0.0028 0.2068 0.1815
Brugia malayi PHD-finger family protein 0.0028 0.1983 0.1728
Loa Loa (eye worm) intermediate filament protein 0.003 0.2312 0.2482
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.5317 0.5708

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.5 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 37.1 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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