Detailed information for compound 1459389

Basic information

Technical information
  • TDR Targets ID: 1459389
  • Name: 2-(2,3-dihydroindol-1-yl)-7-(3,4-dimethoxyphe nyl)-7,8-dihydro-6H-quinazolin-5-one
  • MW: 401.458 | Formula: C24H23N3O3
  • H donors: 0 H acceptors: 3 LogP: 3.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(C1)nc(nc2)N1CCc2c1cccc2
  • InChi: 1S/C24H23N3O3/c1-29-22-8-7-16(13-23(22)30-2)17-11-19-18(21(28)12-17)14-25-24(26-19)27-10-9-15-5-3-4-6-20(15)27/h3-8,13-14,17H,9-12H2,1-2H3
  • InChiKey: KADZOBOGDRCVPI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 7-(3,4-dimethoxyphenyl)-2-indolin-1-yl-7,8-dihydro-6H-quinazolin-5-one
  • 7-(3,4-dimethoxyphenyl)-2-(1-indolinyl)-7,8-dihydro-6H-quinazolin-5-one
  • MLS000333546
  • SMR000437667
  • STK211296
  • 2-(2,3-Dihydro-indol-1-yl)-7-(3,4-dimethoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha 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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055

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
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.4189 0.4189
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0911 0.1165
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.7821 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.4189 0.5356
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.7821 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.4189 0.5356
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0911 0.1165
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.4189 0.4189
Loa Loa (eye worm) hypothetical protein 0.0082 0.0911 0.0911
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.4189 0.5356
Brugia malayi Melibiase family protein 0.0082 0.0911 0.0911
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.0911 0.5
Toxoplasma gondii melibiase subfamily protein 0.0124 0.4189 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.4189 0.5356
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.4189 0.4189
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Onchocerca volvulus 0.0114 0.3402 0.5

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 9.285 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 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 (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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