Detailed information for compound 1215822

Basic information

Technical information
  • TDR Targets ID: 1215822
  • Name: (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(4-oxo -1H-quinazolin-2-yl)propanoate
  • MW: 327.335 | Formula: C17H17N3O4
  • H donors: 1 H acceptors: 5 LogP: 2.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCc1c(C)noc1C)CCc1nc(O)c2c(n1)cccc2
  • InChi: 1S/C17H17N3O4/c1-10-13(11(2)24-20-10)9-23-16(21)8-7-15-18-14-6-4-3-5-12(14)17(22)19-15/h3-6H,7-9H2,1-2H3,(H,18,19,22)
  • InChiKey: IDGYRSFKQKXVHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3,5-dimethylisoxazol-4-yl)methyl 3-(4-oxo-1H-quinazolin-2-yl)propanoate
  • 3-(4-oxo-1H-quinazolin-2-yl)propanoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester
  • 3-(4-keto-1H-quinazolin-2-yl)propionic acid (3,5-dimethylisoxazol-4-yl)methyl ester
  • MLS000060444
  • SMR000067430
  • T5266584
  • ZINC02653617

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0196 0.6464 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0304 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0182 0.0207
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0182 0.0207
Schistosoma mansoni hypothetical protein 0.0107 0.325 0.325
Loa Loa (eye worm) hypothetical protein 0.0157 0.5043 0.5727
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0182 0.0182
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0182 0.0182
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0196 0.6464 1
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.325 0.369
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0304 0.4524
Echinococcus multilocularis X box binding protein 1 0.0294 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0182 0.0182
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0304 0.4524
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.007 0.5
Echinococcus granulosus tar DNA binding protein 0.0065 0.1711 0.1711
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0304 0.4524
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0182 0.0182
Brugia malayi nuclear receptor NHR-88 0.0022 0.0182 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0182 0.0207
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0139 0.4409 0.4409
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0304 0.4524
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0182 0.0207
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0589 1
Schistosoma mansoni thyroid hormone receptor 0.0162 0.5216 0.5216
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.007 0.007
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0589 0.0589
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.1168 0.1168
Schistosoma mansoni hypothetical protein 0.005 0.1168 0.1168
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.1168 0.1327
Onchocerca volvulus 0.0053 0.1298 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0182 0.0182
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0182 0.0182
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0182 0.0182
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0182 0.0182
Leishmania major hypothetical protein, conserved 0.0026 0.0304 0.0367
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0182 0.0207
Loa Loa (eye worm) hypothetical protein 0.0026 0.0304 0.0346
Schistosoma mansoni thyroid hormone receptor 0.0162 0.5216 0.5216
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0182 0.0207
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0182 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0182 0.0207
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Loa Loa (eye worm) hypothetical protein 0.0063 0.1662 0.1887
Brugia malayi steroid hormone receptor 0.0022 0.0182 0.0207
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1062 0.1062
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1298 0.1475
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1062 0.1206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1062 0.1062
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0182 0.0207
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0157 0.5043 0.5727
Brugia malayi Fli-1 protein 0.0225 0.7497 0.8514
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0182 0.0182
Brugia malayi Ets-domain containing protein 0.0074 0.205 0.2328
Schistosoma mansoni aldehyde dehydrogenase 0.0196 0.6464 0.6464
Loa Loa (eye worm) hypothetical protein 0.0261 0.8806 1
Schistosoma mansoni hypothetical protein 0.0139 0.4409 0.4409
Brugia malayi hypothetical protein 0.0026 0.0304 0.0346
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0182 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0182 0.0207
Echinococcus multilocularis GPCR, family 2 0.005 0.1168 0.1168
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0182 0.0182
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0182 0.0207
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0182 0.0207
Echinococcus multilocularis survival motor neuron protein 1 0.0261 0.8806 0.8806
Schistosoma mansoni hypothetical protein 0.005 0.1168 0.1168
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1711 0.1711
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0589 1
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0589 0.0812
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0182 0.0182
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0182 0.0207
Toxoplasma gondii aldehyde dehydrogenase 0.0196 0.6464 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.007 0.007
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0074 0.205 0.2328
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0182 0.0182
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.007 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1062 0.1206
Echinococcus granulosus survival motor neuron protein 1 0.0261 0.8806 0.8806
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.1168 0.1327
Brugia malayi RNA binding protein 0.0065 0.1711 0.1943
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1711 0.1711
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0182 0.0182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0196 0.6464 1
Schistosoma mansoni ap endonuclease 0.0019 0.007 0.007
Echinococcus granulosus GPCR family 2 0.005 0.1168 0.1168
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0182 0.0182
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0589 0.0668
Schistosoma mansoni ets-related 0.0225 0.7497 0.7497
Echinococcus multilocularis thyroid hormone receptor alpha 0.0162 0.5216 0.5216
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0173 0.5635 0.5635
Echinococcus granulosus geminin 0.0173 0.5635 0.5635
Brugia malayi Calcitonin receptor-like protein seb-1 0.0157 0.5043 0.5727
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.007 0.5
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0182 0.0182
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0182 0.0182
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.007 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0589 0.0668
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0304 0.4524
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0589 1
Schistosoma mansoni hypothetical protein 0.0053 0.1298 0.1298
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0182 0.0207
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0589 0.0589
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0182 0.0182
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0304 0.4524
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0182 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0182 0.0207
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0589 1
Brugia malayi Latrophilin receptor protein 2 0.005 0.1168 0.1327
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0182 0.0207
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0589 0.0812
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1711 0.1943
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0182 0.0207
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1711 0.1943
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0182 0.0182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0589 0.0812
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0589 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0139 0.4409 0.4409
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0182 0.0207
Echinococcus granulosus GA binding protein alpha chain 0.0074 0.205 0.205
Schistosoma mansoni coup transcription factor 0.0022 0.0182 0.0182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Echinococcus multilocularis GA binding protein alpha chain 0.0074 0.205 0.205
Brugia malayi hypothetical protein 0.0261 0.8806 1
Loa Loa (eye worm) fli-1 protein 0.0225 0.7497 0.8514
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0589 0.0589
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0589 1
Schistosoma mansoni hypothetical protein 0.005 0.1168 0.1168
Brugia malayi Ets-domain containing protein 0.0074 0.205 0.2328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1062 0.1062
Loa Loa (eye worm) hypothetical protein 0.005 0.1168 0.1327
Brugia malayi isocitrate dehydrogenase 0.0034 0.0589 0.0668
Schistosoma mansoni hypothetical protein 0.005 0.1168 0.1168
Schistosoma mansoni gabp alpha 0.0074 0.205 0.205
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.007 0.0079
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0182 0.0207
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.007 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1711 0.1711
Loa Loa (eye worm) MH2 domain-containing protein 0.0254 0.8551 0.9711
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0589 0.0589
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0157 0.5043 0.5727
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0182 0.0182
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0182 0.0207
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0182 0.0182
Brugia malayi nuclear hormone receptor 0.0022 0.0182 0.0207
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1711 0.1711
Brugia malayi TAR-binding protein 0.0065 0.1711 0.1943
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0173 0.5635 0.5635
Echinococcus multilocularis geminin 0.0173 0.5635 0.5635
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Schistosoma mansoni ap endonuclease 0.0019 0.007 0.007
Loa Loa (eye worm) transcription factor SMAD2 0.0254 0.8551 0.9711
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.1168 0.1168
Schistosoma mansoni survival motor neuron protein 0.0053 0.1298 0.1298
Loa Loa (eye worm) hypothetical protein 0.0107 0.325 0.369
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.1168 0.1168
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0182 0.0182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0196 0.6464 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0182 0.0182
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0182 0.0207
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1062 0.1062
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0196 0.6464 0.6464
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0589 0.0589
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0182 0.0182
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1711 0.1711
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0589 0.0589
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0182 0.0182
Schistosoma mansoni hypothetical protein 0.0294 1 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1711 0.1943
Brugia malayi MH2 domain containing protein 0.0254 0.8551 0.9711
Mycobacterium ulcerans aldehyde dehydrogenase 0.0196 0.6464 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.1711 0.1943
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0589 0.0589
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1062 0.1062
Loa Loa (eye worm) hypothetical protein 0.0022 0.0182 0.0207
Schistosoma mansoni aldehyde dehydrogenase 0.0196 0.6464 0.6464
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.007 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0196 0.6464 0.6464
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0589 0.0812
Brugia malayi ecdysteroid receptor 0.0022 0.0182 0.0207
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0182 0.0182
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.1168 0.1168
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1711 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0182 0.0207
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.007 0.0079

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.