Detailed information for compound 1298240

Basic information

Technical information
  • TDR Targets ID: 1298240
  • Name: N-[2,5-diethoxy-4-(thiophene-2-carbonylamino) phenyl]furan-2-carboxamide
  • MW: 400.448 | Formula: C20H20N2O5S
  • H donors: 2 H acceptors: 2 LogP: 3.68 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(NC(=O)c2cccs2)c(cc1NC(=O)c1ccco1)OCC
  • InChi: 1S/C20H20N2O5S/c1-3-25-16-12-14(22-20(24)18-8-6-10-28-18)17(26-4-2)11-13(16)21-19(23)15-7-5-9-27-15/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24)
  • InChiKey: AGWFGPCZMMBBOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2,5-diethoxy-4-[[oxo-(2-thienyl)methyl]amino]phenyl]-2-furancarboxamide
  • N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]-2-furamide
  • N-[2,5-diethoxy-4-(thiophen-2-ylcarbonylamino)phenyl]furan-2-carboxamide
  • ZINC01223642
  • Furan-2-carboxylic acid {2,5-diethoxy-4-[(thiophene-2-carbonyl)-amino]-phenyl}-amide
  • MLS000528029
  • SMR000120603
  • Oprea1_698683
  • ASN 03019219

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens RecQ helicase-like Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Giardia lamblia U5 small nuclear ribonucleoprotein 200 kDa helicase, putative RecQ helicase-like 649 aa 521 aa 19.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.5056 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0013 0.045 0.053
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.5056 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.045 0.5
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0024 0.5056 1
Loa Loa (eye worm) RecQ helicase 0.0024 0.5056 0.4959
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.045 0.5
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0024 0.5056 1
Schistosoma mansoni DNA helicase recq1 0.0024 0.5056 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.4835 0.4734
Echinococcus granulosus bloom syndrome protein 0.0024 0.5056 1
Echinococcus multilocularis bloom syndrome protein 0.0024 0.5056 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.5056 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.4835 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.045 0.053
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.045 0.5
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.5056 0.4823
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.045 0.5
Schistosoma mansoni cytochrome P450 0.0013 0.045 0.089
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.045 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.4835 0.4734
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.045 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0024 0.5056 0.4823
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.4835 0.9546
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0024 0.5056 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.4835 0.4592
Entamoeba histolytica recQ family helicase, putative 0.0024 0.5056 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.5056 0.4959
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.5056 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0.045 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0192 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0013 0.045 0.053
Loa Loa (eye worm) cytochrome P450 0.0013 0.045 0.0263
Giardia lamblia Sgs1 DNA helicase, putative 0.0024 0.5056 0.5
Schistosoma mansoni DNA helicase recq5 0.0024 0.5056 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0012 0.0192 0.0381
Loa Loa (eye worm) hypothetical protein 0.0012 0.0192 0.0000000041704
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.045 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0024 0.5056 0.4959
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.5056 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0024 0.5056 0.4823
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.4835 0.9546
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.045 0.5
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.5056 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0024 0.5056 1
Entamoeba histolytica recQ family DNA helicase 0.0012 0.0192 0.0381
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0192 0.0381
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.045 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.045 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0024 0.5056 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.045 0.5
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.0192 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0013 0.045 0.089
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.045 0.5
Leishmania major cytochrome p450-like protein 0.0023 0.4835 0.9521
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0024 0.5056 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.045 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.4835 0.4734
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0024 0.5056 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 1 1
Schistosoma mansoni hypothetical protein 0.0013 0.045 0.089
Trypanosoma brucei cytochrome P450, putative 0.0023 0.4835 0.9521
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.045 0.5
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0024 0.5056 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.045 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.045 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.4835 0.4592

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.035481339 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.177827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.707945784 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
EC50 (functional) > 89.061 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 50 um PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (functional) 13.1154 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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