Detailed information for compound 898024

Basic information

Technical information
  • TDR Targets ID: 898024
  • Name: 3-(4-methylphenyl)-4-oxo-2-quinazolinecarboxy lic acid ethyl ester
  • MW: 308.331 | Formula: C18H16N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nc2ccccc2c(=O)n1c1ccc(cc1)C
  • InChi: 1S/C18H16N2O3/c1-3-23-18(22)16-19-15-7-5-4-6-14(15)17(21)20(16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
  • InChiKey: KDLWRVXQNWMWCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-keto-3-(4-methylphenyl)quinazoline-2-carboxylic acid ethyl ester
  • AE-848/11421954
  • ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate
  • ethyl 3-(4-methylphenyl)-4-oxo-quinazoline-2-carboxylate
  • ethyl 3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinecarboxylate
  • MLS000545727
  • Oprea1_120636
  • SMR000162852
  • ZINC00348378

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni hypothetical protein 0.0019 0.0687 0.1442
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0687 0.0687
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0082 0.0082
Schistosoma mansoni hypothetical protein 0.0019 0.0687 0.1442
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0082 0.0137
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0082 0.0082
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0082 0.0082
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0082 0.0137
Schistosoma mansoni hypothetical protein 0.0041 0.2332 0.4898
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0082 0.0082
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0082 0.0137
Onchocerca volvulus 0.0071 0.4576 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0687 0.0687
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0082 0.0082
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0082 0.0082
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0082 0.0173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0082 0.0082
Brugia malayi steroid hormone receptor 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0082 0.0082
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.375 0.375
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0082 0.0137
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 0.6028 1
Brugia malayi ecdysteroid receptor 0.0011 0.0082 0.0082
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0082 0.0137
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0082 0.0137
Brugia malayi hypothetical protein 0.0071 0.4576 0.4576
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0082 0.0173
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0082 0.0173
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0082 0.0173
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.375 0.375
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0082 0.0173
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0687 0.1139
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0687 0.1139
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0082 0.0082
Brugia malayi nuclear receptor NHR-88 0.0011 0.0082 0.0082
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0082 0.0082
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0082 0.0137
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0082 0.0173
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0082 0.0082
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0082 0.0137
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0687 0.0687
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0082 0.0137
Brugia malayi nuclear hormone receptor 0.0011 0.0082 0.0082
Echinococcus multilocularis jun protein 0.0091 0.6028 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Schistosoma mansoni hypothetical protein 0.0019 0.0687 0.1442
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0082 0.0137
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0687 0.1139
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0082 0.0137
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0082 0.0137
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0082 0.0082
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0082 0.0137
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0082 0.0082
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0082 0.0173
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 0.6028 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0082 0.0137
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0687 0.1139
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.375 0.375
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Schistosoma mansoni jun-related protein 0.0074 0.4762 1
Loa Loa (eye worm) hypothetical protein 0.006 0.375 0.375
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0082 0.0082
Brugia malayi bZIP transcription factor family protein 0.0091 0.6028 0.6028
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0088 0.5843 0.5843
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0082 0.0082
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0082 0.0082
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0082 0.0137
Echinococcus granulosus GPCR family 2 0.0019 0.0687 0.1139
Schistosoma mansoni coup transcription factor 0.0011 0.0082 0.0173
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0082 0.0173
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0687 0.0687
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0082 0.0137
Echinococcus granulosus jun protein 0.0091 0.6028 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0082 0.0137
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2332 0.2332
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0082 0.0173
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0082 0.0173
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0082 0.0173
Loa Loa (eye worm) hypothetical protein 0.0041 0.2332 0.2332
Echinococcus multilocularis GPCR, family 2 0.0019 0.0687 0.1139
Schistosoma mansoni hypothetical protein 0.0074 0.4762 1
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0082 0.0082
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0082 0.0137
Loa Loa (eye worm) hypothetical protein 0.0011 0.0082 0.0082
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0082 0.0082
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0082 0.0173
Schistosoma mansoni hypothetical protein 0.0019 0.0687 0.1442

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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