Detailed information for compound 1280434

Basic information

Technical information
  • TDR Targets ID: 1280434
  • Name: 3-hydroxy-1-(6-methylpyridin-2-yl)-5-[3-(phen oxy)phenyl]-4-(thiophene-2-carbonyl)-5H-pyrro l-2-one
  • MW: 468.524 | Formula: C27H20N2O4S
  • H donors: 1 H acceptors: 4 LogP: 5.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(n1)N1C(=O)C(=C(C1c1cccc(c1)Oc1ccccc1)C(=O)c1cccs1)O
  • InChi: 1S/C27H20N2O4S/c1-17-8-5-14-22(28-17)29-24(23(26(31)27(29)32)25(30)21-13-7-15-34-21)18-9-6-12-20(16-18)33-19-10-3-2-4-11-19/h2-16,24,31H,1H3
  • InChiKey: AWJUNLCKTSHNJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-hydroxy-1-(6-methyl-2-pyridyl)-5-[3-(phenoxy)phenyl]-4-(thiophene-2-carbonyl)-5H-pyrrol-2-one
  • 3-hydroxy-1-(6-methyl-2-pyridyl)-4-[oxo-(2-thienyl)methyl]-5-[3-(phenoxy)phenyl]-5H-pyrrol-2-one
  • 3-hydroxy-1-(6-methyl-2-pyridyl)-5-[3-(phenoxy)phenyl]-4-(thiophene-2-carbonyl)-3-pyrrolin-2-one
  • 3-hydroxy-1-(6-methylpyridin-2-yl)-5-[3-(phenoxy)phenyl]-4-thiophen-2-ylcarbonyl-5H-pyrrol-2-one
  • SMR000425062
  • STOCK3S-13434
  • AF-399/41115302
  • Oprea1_110194
  • 3-Hydroxy-1-(6-methyl-pyridin-2-yl)-5-(3-phenoxy-phenyl)-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2- one
  • MLS001029613

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Hepatitis C virus NS3 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni fructose-16-bisphosphatase-related 0.3491 1 1
Toxoplasma gondii fructose-bisphospatase II 0.3491 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.3491 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.0097 0.0097
Trypanosoma brucei fructose-1,6-bisphosphatase 0.3491 1 1
Leishmania major 0.3491 1 1
Brugia malayi Probable ATP-dependent helicase DHX35 0.0196 0.0435 0.0341
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.1298 0.3635 0.3572
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.3491 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.0097 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.3491 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.1298 0.3635 0.3572
Loa Loa (eye worm) DEAH box polypeptide 35 0.0196 0.0435 0.0341
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3491 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.3491 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.1298 0.3635 0.3572
Loa Loa (eye worm) hypothetical protein 0.0196 0.0435 0.0341
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.0097 0.0097

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.018 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) 1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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 Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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

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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