Detailed information for compound 1335593

Basic information

Technical information
  • TDR Targets ID: 1335593
  • Name: 3-hydroxy-4-(5-methylfuran-2-carbonyl)-1-(5-m ethyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)-5H -pyrrol-2-one
  • MW: 450.484 | Formula: C25H26N2O6
  • H donors: 1 H acceptors: 4 LogP: 5.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1ccc(cc1)C1N(c2noc(c2)C)C(=O)C(=C1C(=O)c1ccc(o1)C)O
  • InChi: 1S/C25H26N2O6/c1-4-5-6-13-31-18-10-8-17(9-11-18)22-21(23(28)19-12-7-15(2)32-19)24(29)25(30)27(22)20-14-16(3)33-26-20/h7-12,14,22,29H,4-6,13H2,1-3H3
  • InChiKey: XGCGUXPBAZEMKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-hydroxy-4-(5-methylfuran-2-carbonyl)-1-(5-methylisoxazol-3-yl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
  • 3-hydroxy-4-[(5-methyl-2-furyl)-oxomethyl]-1-(5-methyl-3-isoxazolyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
  • 5-(4-amoxyphenyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-1-(5-methylisoxazol-3-yl)-3-pyrrolin-2-one
  • 3-hydroxy-4-(5-methylfuran-2-yl)carbonyl-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
  • STOCK4S-51606

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus NS3 Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Yersinia pestis DNA topoisomerase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Candida albicans likely DNA topoisomerase III similar to S. cerevisiae TOP3 (YLR234W) involved in recombination repair events Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania mexicana DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma brucei DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania braziliensis DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania donovani DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum DNA topoisomerase 3-alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma cruzi DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania major DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (nicking-c Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania infantum DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Plasmodium vivax DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Entamoeba histolytica DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative Get druggable targets OG5_126736 All targets in OG5_126736
Babesia bovis DNA topoisomerase family protein Get druggable targets OG5_126736 All targets in OG5_126736
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma mansoni prokaryotic DNA topoisomerase Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus DNA topoisomerase 3 alpha Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Cryptosporidium hominis DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Brugia malayi DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania infantum DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Toxoplasma gondii DNA topoisomerase family protein Get druggable targets OG5_126736 All targets in OG5_126736
Schistosoma japonicum ko:K03165 DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma cruzi DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium berghei DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma congolense DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania braziliensis DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Neospora caninum DNA topoisomerase III alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Schistosoma japonicum DNA topoisomerase 3-alpha, putative Get druggable targets OG5_126736 All targets in OG5_126736
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Chlamydia trachomatis DNA topoisomerase I Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Treponema pallidum DNA topoisomerase I (topA) Get druggable targets OG5_126736 All targets in OG5_126736
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Plasmodium yoelii DNA topoisomerase iii Get druggable targets OG5_126736 All targets in OG5_126736
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Cryptosporidium parvum DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei gambiense DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma congolense DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania mexicana DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Plasmodium falciparum DNA topoisomerase 3, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma cruzi DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Theileria parva DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium ulcerans DNA topoisomerase I Get druggable targets OG5_126736 All targets in OG5_126736
Leishmania major DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Echinococcus multilocularis rho GTPase activating protein 20 Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma cruzi DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei DNA topoisomerase IA, putative Get druggable targets OG5_126736 All targets in OG5_126736
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( Get druggable targets OG5_126736 All targets in OG5_126736
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943
Leishmania donovani DNA topoisomerase 1A Get druggable targets OG5_126736 All targets in OG5_126736
Trypanosoma brucei gambiense DNA topoisomerase III, putative Get druggable targets OG5_126736 All targets in OG5_126736
Loa Loa (eye worm) DNA topoisomerase III Get druggable targets OG5_126736 All targets in OG5_126736
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans likely DNA topoisomerase III similar to S. cerevisiae TOP3 (YLR234W) involved in recombination repair events Get druggable targets OG5_126736 All targets in OG5_126736
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1207 0.1207
Treponema pallidum DNA topoisomerase I (topA) 0.0097 0.2758 0.5
Toxoplasma gondii SWI2/SNF2-containing protein 0.0049 0.0047 0.0319
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0048 0 0.5
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0097 0.2758 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0097 0.2758 0.5
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0097 0.2758 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0074 0.1459 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 1 1
Echinococcus multilocularis rho GTPase activating protein 20 0.0048 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1207 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.8323 0.8323
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1207 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0048 0 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.1207 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1207 0.1207
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0196 0.8323 0.8323
Brugia malayi Probable ATP-dependent helicase DHX35 0.0196 0.8323 0.8323
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 1 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0048 0 0.5
Leishmania major DNA topoisomerase III, putative 0.0097 0.2758 1
Onchocerca volvulus 0.0226 1 0.5
Plasmodium vivax DNA topoisomerase 3, putative 0.0048 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 1 1
Leishmania major hypothetical protein, conserved 0.007 0.1207 0.4376
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.6082 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 6.14 uM PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310] ChEMBL. No reference
IC50 (functional) 2.21 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 2.442 um PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)] ChEMBL. No reference
IC50 (binding) = 22.8 uM PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967] ChEMBL. No reference
IC50 (functional) 31.56 uM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 39.8107 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 44.6684 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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