Detailed information for compound 1407236

Basic information

Technical information
  • TDR Targets ID: 1407236
  • Name: 2-[3-(5-methyl-1H-indol-3-yl)propyl]isoindole -1,3-dione
  • MW: 318.369 | Formula: C20H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)c(CCCN1C(=O)c3c(C1=O)cccc3)c[nH]2
  • InChi: 1S/C20H18N2O2/c1-13-8-9-18-17(11-13)14(12-21-18)5-4-10-22-19(23)15-6-2-3-7-16(15)20(22)24/h2-3,6-9,11-12,21H,4-5,10H2,1H3
  • InChiKey: ZPSYXOOQSLRVBP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-(5-methyl-1H-indol-3-yl)propyl]isoindoline-1,3-dione
  • 2-[3-(5-methyl-1H-indol-3-yl)propyl]isoindoline-1,3-quinone
  • Oprea1_077211
  • STOCK3S-45510
  • ZINC00174775
  • 2-[3-(5-Methyl-1H-indol-3-yl)-propyl]-isoindole-1,3-dione
  • MLS000591365
  • SMR000218981

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi casein kinase, delta isoform, putative 0.015 0.9741 0.9721
Loa Loa (eye worm) casein kinase 0.0119 0.6976 0.6976
Echinococcus granulosus casein kinase I gamma 0.0122 0.7235 0.7177
Echinococcus multilocularis casein kinase I gamma 0.0122 0.7235 0.7177
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3153 0.3153
Loa Loa (eye worm) hypothetical protein 0.006 0.1699 0.1699
Brugia malayi Protein kinase domain containing protein 0.0122 0.7235 0.7235
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0049 0.0728 0.0728
Brugia malayi hypothetical protein 0.0043 0.0205 0.0205
Brugia malayi RNA binding protein 0.0076 0.3153 0.3153
Entamoeba histolytica protein kinase domain containing protein 0.0049 0.0728 0.0534
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0205 0.0205
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3153 0.3153
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0049 0.0728 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3153 0.3153
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3153 0.3153
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3153 0.3153
Schistosoma mansoni hypothetical protein 0.0043 0.0205 0.0205
Echinococcus granulosus tar DNA binding protein 0.0076 0.3153 0.301
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0049 0.0728 0.0534
Loa Loa (eye worm) protein kinase domain-containing protein 0.0122 0.7235 0.7235
Brugia malayi TAR-binding protein 0.0076 0.3153 0.3153
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0049 0.0728 0.0728
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1699 0.1699
Echinococcus granulosus protein kinase shaggy 0.0049 0.0728 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3153 0.3153
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3153 0.3153
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1699 0.1699
Loa Loa (eye worm) RNA binding protein 0.0076 0.3153 0.3153
Schistosoma mansoni serine/threonine protein kinase 0.0122 0.7235 0.7235
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1699 0.1699
Entamoeba histolytica protein kinase domain containing protein 0.0049 0.0728 0.0534
Echinococcus multilocularis protein kinase shaggy 0.0049 0.0728 0.0534
Onchocerca volvulus 0.015 0.9741 0.9721
Entamoeba histolytica protein kinase, putative 0.0049 0.0728 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3153 0.3153
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3153 0.301
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0049 0.0728 0.0728
Brugia malayi intracellular kinase 0.0049 0.0728 0.0728

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0731 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 22.3872 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 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) 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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