Detailed information for compound 1329447

Basic information

Technical information
  • TDR Targets ID: 1329447
  • Name: [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl ] 2-(4-oxoquinazolin-3-yl)acetate
  • MW: 395.409 | Formula: C21H21N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCNC(=O)COC(=O)Cn1cnc2c(c1=O)cccc2
  • InChi: 1S/C21H21N3O5/c1-28-16-8-6-15(7-9-16)10-11-22-19(25)13-29-20(26)12-24-14-23-18-5-3-2-4-17(18)21(24)27/h2-9,14H,10-13H2,1H3,(H,22,25)
  • InChiKey: BTBYEPZTFGTAPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-ethyl] 2-(4-oxoquinazolin-3-yl)acetate
  • 2-(4-oxo-3-quinazolinyl)acetic acid [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] ester
  • 2-(4-ketoquinazolin-3-yl)acetic acid [2-keto-2-[2-(4-methoxyphenyl)ethylamino]ethyl] ester
  • [2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-ethyl] 2-(4-oxoquinazolin-3-yl)ethanoate
  • SMR000363918
  • MLS001033614
  • ZINC03338490
  • T0517-0758

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.01 0.3739 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.01 0.3739 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2415 0.646
Brugia malayi isocitrate dehydrogenase 0.01 0.3739 0.3739
Brugia malayi RNA binding protein 0.0069 0.2415 0.2415
Brugia malayi MH1 domain containing protein 0.0017 0.02 0.02
Schistosoma mansoni smad 0.0017 0.02 0.0534
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0213 0.0213
Toxoplasma gondii isocitrate dehydrogenase 0.01 0.3739 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.106 0.106
Brugia malayi Smad1 0.0017 0.02 0.02
Trypanosoma brucei isocitrate dehydrogenase, putative 0.01 0.3739 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0213 0.0213
Echinococcus granulosus GPCR family 2 0.0017 0.0213 0.057
Echinococcus multilocularis isocitrate dehydrogenase 0.01 0.3739 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2415 0.646
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.02 0.0534
Brugia malayi TAR-binding protein 0.0069 0.2415 0.2415
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.01 0.3739 1
Schistosoma mansoni hypothetical protein 0.0017 0.0213 0.057
Schistosoma mansoni hypothetical protein 0.0017 0.0213 0.057
Toxoplasma gondii isocitrate dehydrogenase 0.01 0.3739 0.5
Brugia malayi MH2 domain containing protein 0.0017 0.02 0.02
Schistosoma mansoni hypothetical protein 0.0037 0.106 0.2836
Loa Loa (eye worm) hypothetical protein 0.0017 0.0213 0.0213
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.01 0.3739 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.02 0.0534
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0213 0.057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.01 0.3739 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.01 0.3739 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.02 0.0534
Echinococcus granulosus smad 0.0017 0.02 0.0534
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0012 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1791 0.1791
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.02 0.0534
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.01 0.3739 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0012 0 0.5
Echinococcus multilocularis Smad4 0.0017 0.02 0.0534
Echinococcus multilocularis GPCR, family 2 0.0017 0.0213 0.057
Echinococcus granulosus Smad4 0.0017 0.02 0.0534
Schistosoma mansoni hypothetical protein 0.0017 0.0213 0.057
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0012 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0069 0.2415 0.2415
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.01 0.3739 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.106 0.106
Schistosoma mansoni smad1 5 8 and 0.0017 0.02 0.0534
Echinococcus multilocularis smad 0.0017 0.02 0.0534
Schistosoma mansoni hypothetical protein 0.0017 0.0213 0.057
Loa Loa (eye worm) hypothetical protein 0.0054 0.1791 0.1791
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.2415 0.2415
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.01 0.3739 1
Loa Loa (eye worm) transcription factor SMAD2 0.0248 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0213 0.057
Echinococcus granulosus tar DNA binding protein 0.0069 0.2415 0.646
Echinococcus multilocularis tar DNA binding protein 0.0069 0.2415 0.646
Loa Loa (eye worm) isocitrate dehydrogenase 0.01 0.3739 0.3739
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.02 0.02
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1791 0.1791
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.02 0.02
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2415 0.646
Brugia malayi MH1 domain containing protein 0.0017 0.02 0.02
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.01 0.3739 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0213 0.0213
Loa Loa (eye worm) Smad1 0.0017 0.02 0.02
Schistosoma mansoni smad1 5 8 and 0.0017 0.02 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2415 0.646
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.01 0.3739 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1791 0.1791
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0012 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.2415 0.2415
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.01 0.3739 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0012 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.01 0.3739 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0213 0.057
Loa Loa (eye worm) RNA binding protein 0.0069 0.2415 0.2415
Brugia malayi MH2 domain containing protein 0.0017 0.02 0.02
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0213 0.057
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.02 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0069 0.2415 0.646
Brugia malayi Isocitrate dehydrogenase 0.01 0.3739 0.3739
Schistosoma mansoni smad1 5 8 and 0.0017 0.02 0.0534
Schistosoma mansoni Smad4 0.0017 0.02 0.0534

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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