Detailed information for compound 1261536

Basic information

Technical information
  • TDR Targets ID: 1261536
  • Name: 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxyph enyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-5H-p yrrol-2-one; oxalic acid
  • MW: 522.483 | Formula: C25H18N2O9S
  • H donors: 4 H acceptors: 9 LogP: 4.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(=O)O.Oc1ccc(cc1)C1N(c2nc3c(s2)cc(cc3)C)C(=O)C(=C1C(=O)c1ccco1)O
  • InChi: 1S/C23H16N2O5S.C2H2O4/c1-12-4-9-15-17(11-12)31-23(24-15)25-19(13-5-7-14(26)8-6-13)18(21(28)22(25)29)20(27)16-3-2-10-30-16;3-1(4)2(5)6/h2-11,19,26,28H,1H3;(H,3,4)(H,5,6)
  • InChiKey: RJURTJAGVQFLOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2-furyl-oxomethyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-5H-pyrrol-2-one; oxalic acid
  • 4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-pyrrolin-2-one; oxalic acid
  • ethanedioic acid; 4-furan-2-ylcarbonyl-3-hydroxy-5-(4-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-5H-pyrrol-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Hepatitis C virus NS3 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ISWI complex protein 0.0018 0.0203 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0424 0.0424
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0247 0.0247
Schistosoma mansoni cpg binding protein 0.0039 0.0625 0.0625
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0717 0.0717
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0262 0.0572
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0424 0.0424
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.1349 0.1349
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0044 0.0044
Brugia malayi CXXC zinc finger family protein 0.0035 0.0537 0.1189
Loa Loa (eye worm) hypothetical protein 0.0049 0.0836 0.2075
Loa Loa (eye worm) hypothetical protein 0.0085 0.1582 0.4029
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0537 0.1292
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0717 0.0717
Leishmania major hypothetical protein, conserved 0.0018 0.0203 0.5
Echinococcus multilocularis zinc finger protein 0.0026 0.035 0.035
Schistosoma mansoni hypothetical protein 0.0025 0.0336 0.0336
Trypanosoma brucei ISWI complex protein 0.0018 0.0203 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0069 0.1235 0.5
Schistosoma mansoni zinc finger protein 0.0026 0.035 0.035
Loa Loa (eye worm) DEAH box polypeptide 35 0.0196 0.3863 1
Brugia malayi Bromodomain containing protein 0.0093 0.1729 0.4348
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Schistosoma mansoni bromodomain containing protein 0.0078 0.1438 0.1438
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0262 0.0262
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0424 0.0424
Loa Loa (eye worm) hypothetical protein 0.0046 0.0777 0.1921
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.1349 0.1349
Brugia malayi Bromodomain containing protein 0.0046 0.0775 0.1821
Loa Loa (eye worm) hypothetical protein 0.0053 0.0924 0.2306
Trypanosoma cruzi ISWI complex protein 0.0018 0.0203 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0262 0.0262
Echinococcus multilocularis cpg binding protein 0.0039 0.0625 0.0625
Schistosoma mansoni hypothetical protein 0.0018 0.0203 0.0203
Schistosoma mansoni cpg binding protein 0.0035 0.0537 0.0537
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1338 0.1338
Schistosoma mansoni zinc finger protein 0.0018 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.0021 0.0262 0.0573
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0247 0.0247
Brugia malayi Probable ATP-dependent helicase DHX35 0.0196 0.3863 1
Brugia malayi PHD-finger family protein 0.0032 0.0483 0.1046
Schistosoma mansoni cpg binding protein 0.0039 0.0625 0.0625
Echinococcus granulosus cpg binding protein 0.0039 0.0625 0.0625
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0262 0.0262
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0247 0.0247
Onchocerca volvulus 0.0035 0.0537 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0044 0.0044
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0336 0.0765
Loa Loa (eye worm) hypothetical protein 0.0196 0.3863 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0247 0.0247
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0262 0.0262
Schistosoma mansoni hypothetical protein 0.0494 1 1
Echinococcus granulosus zinc finger protein 0.0026 0.035 0.035

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.42 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
Potency (functional) 3.6964 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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