Detailed information for compound 1316439

Basic information

Technical information
  • TDR Targets ID: 1316439
  • Name: ZINC01146330
  • MW: 463.509 | Formula: C23H21N5O4S
  • H donors: 3 H acceptors: 5 LogP: 3.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C23H21N5O4S/c1-15(29)24-16-10-12-19(13-11-16)33(30,31)28-23-22(25-17-6-5-7-18(14-17)32-2)26-20-8-3-4-9-21(20)27-23/h3-14H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
  • InChiKey: GYBJTZXRQMQZIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • T0510-4063

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0093 0.2756 0.2559
Toxoplasma gondii hypothetical protein 0.0191 0.6162 0.4615
Brugia malayi hypothetical protein 0.0097 0.2874 0.268
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.6646 0.6596
Echinococcus multilocularis voltage gated potassium channel 0.003 0.0532 0.0275
Loa Loa (eye worm) multidrug resistance protein 3 0.0301 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0301 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0301 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0097 0.2874 0.0307
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0022 0.0265 0.0218
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.2874 0.2839
Schistosoma mansoni voltage-gated potassium channel 0.0096 0.2866 0.2759
Leishmania major ABC-thiol transporter 0.0109 0.3306 0.0894
Leishmania major p-glycoprotein 0.0301 1 1
Trichomonas vaginalis abcb9, putative 0.0301 1 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0301 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0097 0.2874 0.0162
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0301 1 1
Trichomonas vaginalis abcb9, putative 0.0301 1 1
Entamoeba histolytica P-glycoprotein-1 0.0301 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0097 0.2874 0.5
Plasmodium falciparum multidrug resistance protein 1 0.0301 1 1
Leishmania major p-glycoprotein e 0.0109 0.3306 0.0894
Entamoeba histolytica P-glycoprotein-2 0.0301 1 1
Entamoeba histolytica P-glycoprotein 6, putative 0.0097 0.2874 0.0162
Entamoeba histolytica ATP-binding cassette protein, putative 0.0109 0.3306 0.0759
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.3188 0.3155
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0078 0.2216 0.2004
Trichomonas vaginalis ABC transporter, putative 0.0301 1 1
Brugia malayi ABC transporter family protein 0.0097 0.2874 0.268
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0109 0.3306 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0109 0.3306 0.0894
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0097 0.2874 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.003 0.0532 0.0275
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0097 0.2874 0.0307
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0097 0.2874 0.2766
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0109 0.3306 0.0894
Brugia malayi ABC transporter 0.0097 0.2874 0.268
Echinococcus granulosus ATP binding cassette sub family B 0.0097 0.2874 0.268
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0109 0.3306 1
Echinococcus granulosus ATP binding cassette sub family B 0.0093 0.2756 0.2559
Brugia malayi MH2 domain containing protein 0.0144 0.4534 0.4385
Leishmania major pentamidine resistance protein 1 0.0109 0.3306 0.0894
Schistosoma mansoni multidrug resistance protein 0.0301 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Echinococcus multilocularis 0.0097 0.2874 0.268
Schistosoma mansoni multidrug resistance protein 0.0093 0.2756 0.2647
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0207 0.6742 0.6653
Trichomonas vaginalis ABC transporter, putative 0.0301 1 1
Trichomonas vaginalis ABC transporter, putative 0.0301 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0207 0.6742 0.6653
Schistosoma mansoni multidrug resistance protein 0.0301 1 1
Schistosoma mansoni multidrug resistance protein 0.0109 0.3306 0.3205
Echinococcus granulosus geminin 0.0205 0.6646 0.6555
Loa Loa (eye worm) hypothetical protein 0.003 0.0532 0.0487
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Onchocerca volvulus 0.0301 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4534 0.4508
Trichomonas vaginalis ABC transporter, putative 0.0301 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0301 1 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0109 0.3306 1
Schistosoma mansoni smdr1 0.0097 0.2874 0.2766
Echinococcus multilocularis ATP binding cassette sub family B 0.0097 0.2874 0.268
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.003 0.0532 0.0275
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0022 0.0265 0.0218
Loa Loa (eye worm) hypothetical protein 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0297 0.9882 0.9882
Echinococcus multilocularis ATP binding cassette sub family B 0.0297 0.9882 0.9879
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0109 0.3306 0.3274
Loa Loa (eye worm) hypothetical protein 0.0191 0.6162 0.6144
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.003 0.0532 0.0275
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.009 0.2648 0.2448
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0301 1 1
Brugia malayi ABC transporter family protein 0.0097 0.2874 0.268
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0265 0.0119
Trichomonas vaginalis taga, putative 0.0301 1 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0301 1 1
Brugia malayi ABC transporter 0.0093 0.2756 0.2559
Loa Loa (eye worm) hypothetical protein 0.0022 0.0265 0.0218
Echinococcus multilocularis multidrug resistance associated protein 1 0.0109 0.3306 0.3124
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0301 1 1
Schistosoma mansoni multidrug resistance protein 0.0097 0.2874 0.2766
Schistosoma mansoni hypothetical protein 0.0205 0.6646 0.6596
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0097 0.2874 0.5
Echinococcus granulosus sodium channel protein 0.009 0.2648 0.2448
Echinococcus granulosus multidrug resistance associated protein 7 0.0109 0.3306 0.3124
Brugia malayi ABC transporter family protein 0.0097 0.2874 0.268
Loa Loa (eye worm) ABC transporter 0.0097 0.2874 0.2839
Entamoeba histolytica ATP-binding cassette protein, putative 0.0109 0.3306 0.0759
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0097 0.2874 0.0307
Giardia lamblia Multidrug resistance-associated protein 1 0.0109 0.3306 1
Echinococcus granulosus multidrug resistance protein 1 0.0301 1 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0301 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0089 0.2599 0.2563
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0109 0.3306 0.0759
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0207 0.6742 0.6653
Echinococcus multilocularis ATP binding cassette sub family B 0.0097 0.2874 0.268
Echinococcus multilocularis sodium channel protein 0.009 0.2648 0.2448
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4534 0.4508
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0301 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0089 0.2599 0.2397
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0109 0.3306 0.0894
Loa Loa (eye worm) ABC transporter 0.0097 0.2874 0.2839
Schistosoma mansoni smdr2 0.0301 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.0097 0.2874 0.268
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0301 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0301 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.2756 0.2559
Schistosoma mansoni multidrug resistance protein 0.0109 0.3306 0.3205
Entamoeba histolytica hypothetical protein 0.0109 0.3306 0.0759
Brugia malayi P-glycoprotein-like protein 0.0097 0.2874 0.268
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0078 0.2216 0.2004
Schistosoma mansoni multidrug resistance protein 0.0301 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0109 0.3306 0.0759
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.0093 0.2756 0.2647
Trichomonas vaginalis abcb9, putative 0.0301 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0207 0.6742 0.6653
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0301 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0265 0.0119
Echinococcus granulosus multidrug resistance protein 1 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.6162 0.6144
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0093 0.2756 0.2559
Schistosoma mansoni multidrug resistance protein 0.0109 0.3306 0.3205
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0097 0.2874 0.2874
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0301 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.2874 0.268
Echinococcus granulosus voltage gated potassium channel 0.003 0.0532 0.0275
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2756 0.2721
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0097 0.2874 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0301 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0109 0.3306 0.3124
Giardia lamblia Multidrug resistance-associated protein 1 0.0106 0.3188 0.786
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Entamoeba histolytica P-glycoprotein-5 0.0301 1 1
Schistosoma mansoni voltage-gated potassium channel 0.003 0.0532 0.039
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.3306 0.3274
Brugia malayi ABC transporter transmembrane region family protein 0.0093 0.2756 0.2559
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0301 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0097 0.2874 0.2874
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0301 1 1
Echinococcus granulosus ATP binding cassette sub family B 0.0097 0.2874 0.268
Entamoeba histolytica ABC transporter, putative 0.0109 0.3306 0.0759
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0109 0.3306 0.0607
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0097 0.2874 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0109 0.3306 0.0894
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0301 1 1
Brugia malayi multidrug resistance related protein 1 0.0109 0.3306 0.3124
Brugia malayi ABC transporter transmembrane region family protein 0.0109 0.3306 0.3124
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0297 0.9882 0.9879
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.6162 0.6144
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0109 0.3306 1
Entamoeba histolytica P-glycoprotein-2 0.0301 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0265 0.0119
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0022 0.0265 0.0119
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0093 0.2756 0.2559
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0022 0.0265 0.0119
Echinococcus multilocularis geminin 0.0205 0.6646 0.6555
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0301 1 1
Brugia malayi ABC transporter family protein 0.0301 1 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0301 1 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0097 0.2874 0.5
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0097 0.2874 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0097 0.2874 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0301 1 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0301 1 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0191 0.6162 0.6144
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0097 0.2874 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0301 1 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0109 0.3306 0.3124
Echinococcus multilocularis multidrug resistance protein 1 0.0301 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0089 0.2599 0.2397
Echinococcus multilocularis multidrug resistance protein 1 0.0301 1 1
Schistosoma mansoni voltage-gated potassium channel 0.003 0.0532 0.039
Trypanosoma brucei p-glycoprotein 0.0109 0.3306 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0097 0.2874 0.268
Loa Loa (eye worm) hypothetical protein 0.0078 0.2214 0.2177
Giardia lamblia ABC transporter, putative 0.0109 0.3306 1
Schistosoma mansoni multidrug resistance protein 0.0109 0.3306 0.3205
Trypanosoma brucei multidrug resistance protein E 0.0109 0.3306 1
Giardia lamblia MRP-like ABC transporter 0.0109 0.3306 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0097 0.2874 0.268
Loa Loa (eye worm) hypothetical protein 0.0109 0.3306 0.3274
Entamoeba histolytica multidrug resistance protein, putative 0.0109 0.3306 0.0759
Giardia lamblia Multidrug resistance-associated protein 1 0.0109 0.3306 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0109 0.3306 1
Entamoeba histolytica P-glyco protein 6, putative 0.0301 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0265 0.0119
Loa Loa (eye worm) ABC transporter 0.0097 0.2874 0.2839
Schistosoma mansoni voltage-gated potassium channel 0.0096 0.2866 0.2759
Echinococcus multilocularis ATP binding cassette sub family B 0.0097 0.2874 0.268
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0089 0.2599 0.2397

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.0158 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

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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