Detailed information for compound 1618991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 220.251 | Formula: C9H8N4OS
  • H donors: 1 H acceptors: 2 LogP: 1.1 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c2c1c1nc[nH]c(=O)c1s2)C
  • InChi: 1S/C9H8N4OS/c1-4-5-6-7(8(14)11-3-10-6)15-9(5)13(2)12-4/h3H,1-2H3,(H,10,11,14)
  • InChiKey: YCVWBBWJVCFSQB-UHFFFAOYSA-N  


Substructure search Similarity search

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 Pim-3 proto-oncogene, serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B Starlite/ChEMBL No references
Homo sapiens CDC-like kinase 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serine/threonine-protein kinase Pim-3 Get druggable targets OG5_134863 All targets in OG5_134863
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Onchocerca volvulus Serine\/threonine protein kinase homolog Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_134863 All targets in OG5_134863
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Loa Loa (eye worm) CAMK/PIM protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis proto oncogene serine:threonine protein kinase Get druggable targets OG5_134863 All targets in OG5_134863
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative Get druggable targets OG5_134863 All targets in OG5_134863
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) Pim-3 proto-oncogene, serine/threonine kinase 326 aa 296 aa 29.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0514 0.3251 0.4323
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0972 0.752 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0419 0.2364 0.3144
Trichomonas vaginalis conserved hypothetical protein 0.02 0.0311 0.5
Onchocerca volvulus 0.0619 0.4228 0.4251
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0685 0.4844 0.6288
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.0255 0.0294
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0194 0.0255 1
Onchocerca volvulus Fatty acid synthase homolog 0.1194 0.96 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.1739 0.2007
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0419 0.2364 0.2768
Mycobacterium ulcerans polyketide synthase Pks9 0.0419 0.2364 0.3144
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0268 0.0949 0.0885
Giardia lamblia Methyltransferase like 2 0.02 0.0311 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0619 0.4228 0.5433
Mycobacterium ulcerans polyketide synthase 0.0644 0.446 0.5931
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0644 0.446 0.5755
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0644 0.446 0.446
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0194 0.0255 0.0294
Mycobacterium ulcerans Type I modular polyketide synthase 0.0644 0.446 0.5931
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.043 0.2461 0.508
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0642 0.4445 0.5734
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0685 0.4844 0.6442
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0644 0.446 0.5708
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0335 0.1574 0.3249
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0685 0.4844 0.6247
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0204 0.0349 0.0053
Mycobacterium ulcerans polyketide synthase 0.0685 0.4844 0.6442
Brugia malayi AMP-binding enzyme family protein 0.0619 0.4228 0.4228
Mycobacterium ulcerans Type I modular polyketide synthase 0.0644 0.446 0.5931
Brugia malayi AMP-binding enzyme family protein 0.0204 0.0349 0.0349
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0377 0.1964 0.2294
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0644 0.446 0.5755
Toxoplasma gondii type I fatty acid synthase, putative 0.0685 0.4844 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0476 0.2892 0.358
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0552 0.3603 0.4506
Mycobacterium ulcerans thioesterase 0.0552 0.3603 0.4791
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0644 0.446 0.5755
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0514 0.3251 0.4323
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0523 0.3333 0.4191
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.0255 0.8197
Mycobacterium leprae Probable polyketide synthase Pks1 0.0685 0.4844 0.6247
Mycobacterium ulcerans Type I modular polyketide synthase 0.0644 0.446 0.5931
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0685 0.4844 0.6288
Mycobacterium ulcerans fatty acid synthase Fas 0.0208 0.0391 0.0519
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0642 0.4445 0.5734
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0972 0.752 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0619 0.4228 0.4878
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0209 0.04 0.0123
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0685 0.4844 0.6442
Mycobacterium leprae Polyketide synthase Pks13 0.0972 0.752 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0204 0.0349 0.0465
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0644 0.446 0.5708
Loa Loa (eye worm) fatty acid synthase 0.0654 0.4552 0.5252
Schistosoma mansoni methyltransferase-related 0.02 0.0311 1
Mycobacterium ulcerans thioesterase TesA 0.0552 0.3603 0.4791
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0208 0.0391 0.011
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0194 0.0255 0.0255
Onchocerca volvulus 0.1153 0.9216 0.9589
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0194 0.0255 1
Leishmania major hypothetical protein, conserved 0.02 0.0311 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0552 0.3603 0.4566
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0514 0.3251 0.4012
Mycobacterium ulcerans polyketide synthase Pks13 0.0972 0.752 1
Brugia malayi Methyltransferase-like protein 4 0.02 0.0311 0.0311
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0685 0.4844 0.6247
Loa Loa (eye worm) acyl carrier protein 0.0305 0.1292 0.1491
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0644 0.446 0.5931
Loa Loa (eye worm) hypothetical protein 0.1094 0.8667 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0685 0.4844 0.6288
Toxoplasma gondii type I fatty acid synthase, putative 0.0472 0.2851 0.5886
Brugia malayi Protein kinase domain containing protein 0.0194 0.0255 0.0255

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1 ChEMBL. No reference
Ki (functional) > 4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3 ChEMBL. No reference
Ki (functional) = 4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA ChEMBL. No reference
Ki (functional) > 4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3 ChEMBL. No reference
Ki (functional) = 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1 ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2 ChEMBL. No reference
Ki (functional) = 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5 ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1 ChEMBL. No reference
Ki (functional) > 4.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1 ChEMBL. No reference
Ki (functional) > 4.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R ChEMBL. No reference
Ki (functional) > 4.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6 ChEMBL. No reference
Ki (functional) > 4.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9 ChEMBL. No reference
Ki (functional) = 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A ChEMBL. No reference
Ki (functional) > 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1 ChEMBL. No reference
Ki (functional) = 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3 ChEMBL. No reference
Ki (functional) = 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1 ChEMBL. No reference
Ki (functional) > 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR ChEMBL. No reference
Ki (functional) = 4.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA ChEMBL. No reference
Ki (functional) > 4.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4 ChEMBL. No reference
Ki (functional) = 4.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN ChEMBL. No reference
Ki (functional) = 4.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B ChEMBL. No reference
Ki (functional) > 4.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET ChEMBL. No reference
Ki (functional) = 4.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1 ChEMBL. No reference
Ki (functional) = 4.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A ChEMBL. No reference
Ki (functional) = 4.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8 ChEMBL. No reference
Ki (functional) = 4.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B ChEMBL. No reference
Ki (functional) = 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4 ChEMBL. No reference
Ki (functional) = 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3 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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