Detailed information for compound 1392176

Basic information

Technical information
  • TDR Targets ID: 1392176
  • Name: 6-bromo-2-(3-phenylprop-2-enylsulfanyl)-1H-im idazo[4,5-b]pyridine
  • MW: 346.245 | Formula: C15H12BrN3S
  • H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1c[nH]c2c(c1)nc(n2)SC/C=C/c1ccccc1
  • InChi: 1S/C15H12BrN3S/c16-12-9-13-14(17-10-12)19-15(18-13)20-8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2,(H,17,18,19)/b7-4+
  • InChiKey: AEIVAAMPXAJSBF-QPJJXVBHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-bromo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-imidazo[4,5-b]pyridine
  • 6-bromo-2-[[(E)-3-phenylprop-2-enyl]thio]-1H-imidazo[4,5-b]pyridine
  • 6-bromo-2-(3-phenylprop-2-enylthio)-1H-imidazo[4,5-b]pyridine
  • 6-Bromo-2-((E)-3-phenyl-allylsulfanyl)-3H-imidazo[4,5-b]pyridine
  • MLS000333318
  • SMR000436638
  • ZINC05249160

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus heat shock factor 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi HSF-type DNA-binding domain containing protein Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Onchocerca volvulus Heat shock factor protein 2 homolog Get druggable targets OG5_129203 All targets in OG5_129203
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129203 All targets in OG5_129203
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.6499 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4868 0.9791
Loa Loa (eye worm) RNA binding protein 0.0076 0.4868 0.4868
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4868 0.7489
Loa Loa (eye worm) hypothetical protein 0.012 0.8147 0.8147
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0107 0.0796
Brugia malayi Bromodomain containing protein 0.003 0.1335 0.1335
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0107 0.0796
Giardia lamblia PHD finger protein 15 0.003 0.1335 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0722 0.5386
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.1813 0.3647
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.6499 1
Echinococcus multilocularis serine protein kinase ATM 0.003 0.1341 0.2063
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4868 0.4868
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.1335 0.2055
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Loa Loa (eye worm) hypothetical protein 0.003 0.1335 0.1335
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0722 0.0722
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4868 0.9791
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0722 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0722 0.0722
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.1341 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4868 0.4868
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1867 0.2872
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0722 0.4987
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0722 0.1111
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0722 0.1453
Brugia malayi RNA binding protein 0.0076 0.4868 0.4868
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Brugia malayi PHD-finger family protein 0.003 0.1335 0.1335
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0722 0.5386
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0722 0.0722
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.1813 0.3647
Brugia malayi HSF-type DNA-binding domain containing protein 0.012 0.8147 0.8147
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4868 0.4868
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.1335 0.9956
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Echinococcus multilocularis peregrin 0.003 0.1335 0.2055
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.8147 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.1335 0.2686
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4868 0.9791
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1867 0.3755
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0722 0.1111
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Echinococcus granulosus serine protein kinase ATM 0.003 0.1341 0.2063
Echinococcus granulosus tar DNA binding protein 0.0076 0.4868 0.7489
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.1022 0.7623
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.1341 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0722 0.5386
Plasmodium vivax hypothetical protein, conserved 0.003 0.1335 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0722 0.4987
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0722 0.5386
Echinococcus granulosus peregrin 0.003 0.1335 0.2055
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4868 0.9791
Echinococcus granulosus jumonji domain containing protein 0.0042 0.2224 0.3422
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.1813 0.279
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0722 0.0722
Entamoeba histolytica hypothetical protein 0.003 0.1341 0.1646
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni hypothetical protein 0.003 0.1335 0.2686
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Entamoeba histolytica hypothetical protein 0.0037 0.1867 0.2291
Entamoeba histolytica hypothetical protein 0.0037 0.1867 0.2291
Schistosoma mansoni jumonji domain containing protein 0.0078 0.4971 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.2224 0.3422
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Entamoeba histolytica hypothetical protein 0.0037 0.1867 0.2291
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.1813 0.279
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.1335 0.9956
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.8147 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0722 0.5386
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0722 0.4987
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1867 0.2872
Loa Loa (eye worm) PHD-finger family protein 0.003 0.1335 0.1335
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0725 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.0722 0.0886
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Loa Loa (eye worm) hypothetical protein 0.0014 0.0107 0.0107
Brugia malayi TAR-binding protein 0.0076 0.4868 0.4868
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.1813 0.1813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.1335 0.2055
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.1341 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.3752 0.3752
Loa Loa (eye worm) hypothetical protein 0.0026 0.1022 0.1022
Brugia malayi hypothetical protein 0.0037 0.1867 0.1867
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.8147 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0722 0.1453
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.0722 0.0886
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0722 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Schistosoma mansoni hypothetical protein 0.0037 0.1867 0.3755
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4868 0.9791
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0722 0.1111
Brugia malayi jmjC domain containing protein 0.0098 0.6499 0.6499
Entamoeba histolytica hypothetical protein 0.0037 0.1867 0.2291
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.1341 0.1341
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0722 0.1111
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0722 0.4987
Toxoplasma gondii FATC domain-containing protein 0.003 0.1341 1
Brugia malayi jmjC domain containing protein 0.0036 0.1813 0.1813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Loa Loa (eye worm) hypothetical protein 0.0051 0.2957 0.2957
Onchocerca volvulus Heat shock factor protein 2 homolog 0.012 0.8147 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0725 0.541
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.1341 0.2697
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0722 0.5386
Plasmodium falciparum phd finger protein, putative 0.003 0.1335 0.5

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) = 20.77 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) = 1.374 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.0929 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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