Detailed information for compound 1367279

Basic information

Technical information
  • TDR Targets ID: 1367279
  • Name: 4-acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl] -5-phenyl-5H-pyrrol-2-one
  • MW: 360.406 | Formula: C22H20N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)C1=C(O)C(=O)N(C1c1ccccc1)CCc1c[nH]c2c1cccc2
  • InChi: 1S/C22H20N2O3/c1-14(25)19-20(15-7-3-2-4-8-15)24(22(27)21(19)26)12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,20,23,26H,11-12H2,1H3
  • InChiKey: QWDKGXLQSWSZAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-acetyl-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-phenyl-3-pyrrolin-2-one
  • 4-ethanoyl-3-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-5-phenyl-5H-pyrrol-2-one
  • SMR000289402
  • SBB009701
  • BAS 08770927
  • MLS000708835

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0298 0.3426 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0123 0.1273 0.3718
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.064 0.064
Echinococcus multilocularis protein dispatched 1 0.0123 0.1273 0.1273
Trichomonas vaginalis set domain proteins, putative 0.0286 0.328 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.064 0.064
Echinococcus granulosus Niemann Pick C1 protein 0.0123 0.1273 0.1273
Echinococcus granulosus sterol regulatory element binding protein 0.0123 0.1273 0.1273
Plasmodium vivax SET domain protein, putative 0.0036 0.021 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.021 0.021
Echinococcus multilocularis sterol regulatory element binding protein 0.0123 0.1273 0.1273
Brugia malayi jmjC domain containing protein 0.0071 0.064 0.1867
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.014 0.1484 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0298 0.3426 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.021 0.021
Echinococcus multilocularis Niemann Pick C1 protein 0.0123 0.1273 0.1273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.021 0.021
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0298 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.021 0.0613
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.021 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1584 0.4624
Onchocerca volvulus 0.0286 0.328 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.021 0.021
Brugia malayi Pre-SET motif family protein 0.0036 0.021 0.0613
Onchocerca volvulus Huntingtin homolog 0.0148 0.1584 0.4476
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0123 0.1273 0.1273
Loa Loa (eye worm) hypothetical protein 0.0148 0.1584 0.4624
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.014 0.1484 0.1047
Schistosoma mansoni jumonji domain containing protein 0.0071 0.064 0.064
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0194 0.0194
Brugia malayi hypothetical protein 0.0148 0.1584 0.4624
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.021 0.021
Schistosoma mansoni patched 1 0.0123 0.1273 0.1273
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2853 0.833
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0298 0.3426 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0298 0.3426 0.3426
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.064 0.064
Loa Loa (eye worm) hypothetical protein 0.0123 0.1273 0.3718
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0298 0.3426 0.3426
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.021 0.021
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.064 0.064
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0 0.5
Echinococcus granulosus Protein patched homolog 1 0.0123 0.1273 0.1273
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0298 0.3426 0.3426
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.014 0.1484 0.1047
Echinococcus multilocularis protein patched 0.0123 0.1273 0.1273
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.014 0.1484 0.1047
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0298 0.3426 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1584 0.4476
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0298 0.3426 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.064 0.064
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.064 0.1867
Brugia malayi CHE-14 protein 0.0123 0.1273 0.3718
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.064 0.064
Brugia malayi Pre-SET motif family protein 0.0251 0.2853 0.833
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.021 0.021
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0298 0.3426 1
Brugia malayi jmjC domain containing protein 0.0071 0.064 0.1867

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1778 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) 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
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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