Detailed information for compound 1426828

Basic information

Technical information
  • TDR Targets ID: 1426828
  • Name: 3-[2-(4-methoxyphenyl)ethyl]-1-[1-(phenylmeth yl)piperidin-4-yl]thiourea
  • MW: 383.55 | Formula: C22H29N3OS
  • H donors: 1 H acceptors: 0 LogP: 4.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCN=C(NC1CCN(CC1)Cc1ccccc1)S
  • InChi: 1S/C22H29N3OS/c1-26-21-9-7-18(8-10-21)11-14-23-22(27)24-20-12-15-25(16-13-20)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,23,24,27)
  • InChiKey: DVXAOTCGCJNNQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-(4-methoxyphenyl)ethyl]-1-[1-(phenylmethyl)-4-piperidyl]thiourea
  • 3-[2-(4-methoxyphenyl)ethyl]-1-[1-(phenylmethyl)-4-piperidinyl]thiourea
  • 1-[1-(benzyl)-4-piperidyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
  • T0520-1967
  • MLS001017786
  • SMR000354071

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens snurportin 1 No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis snurportin 1 0.0372 0.1438 0.1414
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0101 0.0305 0.0278
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0134 0.0107
Brugia malayi SCP-2 sterol transfer family protein 0.0078 0.021 0.0182
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.068 0.2728 1
Schistosoma mansoni hypothetical protein 0.0041 0.0054 0.0027
Loa Loa (eye worm) hypothetical protein 0.2417 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0134 0.0107
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.068 0.2728 1
Brugia malayi sterol carrier protein 0.0078 0.021 0.0182
Onchocerca volvulus 0.0086 0.0242 0.0118
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.068 0.2728 1
Brugia malayi maoC like domain containing protein 0.02 0.0718 0.0693
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0101 0.0305 0.0278
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0179 0.0633 0.2241
Loa Loa (eye worm) hypothetical protein 0.0078 0.021 0.0182
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0054 0.0027
Loa Loa (eye worm) hypothetical protein 0.0041 0.0054 0.0027
Mycobacterium ulcerans hypothetical protein 0.0079 0.0211 0.0005
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.068 0.2728 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.068 0.2728 1
Brugia malayi hypothetical protein 0.0286 0.1077 0.1053
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.1438 0.1414
Echinococcus multilocularis L aminoadipate semialdehyde 0.2417 1 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.0211 0.0005
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.068 0.2728 1
Brugia malayi RNA, U transporter 1 0.0099 0.0296 0.027
Mycobacterium ulcerans hypothetical protein 0.0079 0.0211 0.0005
Leishmania major phosphopantetheinyl transferase-like protein 0.068 0.2728 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.0211 0.0005
Loa Loa (eye worm) hypothetical protein 0.02 0.0718 0.0693
Schistosoma mansoni hypothetical protein 0.0372 0.1438 0.1414
Echinococcus granulosus snurportin 1 0.0372 0.1438 0.1414
Schistosoma mansoni survival motor neuron protein 0.0058 0.0126 0.0098
Loa Loa (eye worm) hypothetical protein 0.0286 0.1077 0.1053
Loa Loa (eye worm) hypothetical protein 0.006 0.0134 0.0107
Trypanosoma brucei hypothetical protein, conserved 0.068 0.2728 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0101 0.0305 0.0374
Treponema pallidum 4'-phosphopantetheinyl transferase 0.068 0.2728 0.5
Mycobacterium ulcerans dehydratase 0.02 0.0718 0.2021
Mycobacterium leprae conserved hypothetical protein 0.068 0.2728 1
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.02 0.0718 0.2017
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0134 0.0107
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.068 0.2728 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1077 0.1053
Entamoeba histolytica hypothetical protein 0.068 0.2728 1
Schistosoma mansoni hypothetical protein 0.0058 0.0126 0.0098
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0086 0.0242 0.0215
Trichomonas vaginalis importin beta-1, putative 0.0028 0 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0 0.5
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.02 0.0718 0.2017
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0126 0.0098
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0101 0.0305 0.0378
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.2417 1 1
Onchocerca volvulus 0.2417 1 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.068 0.2728 0.5
Mycobacterium ulcerans hypothetical protein 0.02 0.0718 0.2021
Toxoplasma gondii MaoC family domain-containing protein 0.0121 0.0389 0.134
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadA 0.0079 0.0211 0.0005
Mycobacterium ulcerans (3R)-hydroxyacyl-ACP dehydratase subunit HadC 0.0079 0.0211 0.0005
Loa Loa (eye worm) SCP-2 sterol transfer family protein 0.0078 0.021 0.0182
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.068 0.2728 1
Loa Loa (eye worm) oxidoreductase 0.0086 0.0242 0.0215
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0101 0.0305 0.0378
Echinococcus granulosus L aminoadipate semialdehyde 0.2417 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1077 0.1053

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0032 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 6.5733 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.3973 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 39.8107 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

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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