Detailed information for compound 1276467

Basic information

Technical information
  • TDR Targets ID: 1276467
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-2-quinazolin-4 -yloxyacetamide
  • MW: 337.329 | Formula: C18H15N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ncnc2c1cccc2
  • InChi: 1S/C18H15N3O4/c22-17(19-8-12-5-6-15-16(7-12)25-11-24-15)9-23-18-13-3-1-2-4-14(13)20-10-21-18/h1-7,10H,8-9,11H2,(H,19,22)
  • InChiKey: KLXSBORMBAMINW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-2-quinazolin-4-yloxy-acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-(4-quinazolinyloxy)acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-quinazolin-4-yloxy-ethanamide
  • MLS000048895
  • SMR000061459
  • Oprea1_038094
  • ZINC03240311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 ulcerans beta-lactamase 0.0043 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0191 0.6299 0.7633
Brugia malayi RNA binding protein 0.0191 0.6299 0.7633
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2414 0.2925
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.1063 0.1688
Brugia malayi MH2 domain containing protein 0.0237 0.8252 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.6299 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0191 0.6299 1
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0191 0.6299 0.7633
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0191 0.6299 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0191 0.6299 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0191 0.6299 1
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1063 0.1288
Loa Loa (eye worm) transcription factor SMAD2 0.0237 0.8252 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.6299 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0237 0.8252 1
Loa Loa (eye worm) hypothetical protein 0.01 0.2414 0.2925
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0191 0.6299 0.7633
Schistosoma mansoni tar DNA-binding protein 0.0191 0.6299 1
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0191 0.6299 0.7633
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Brugia malayi TAR-binding protein 0.0191 0.6299 0.7633
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1063 0.1288
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2414 0.2925
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2414 0.2925

Activities

Activity type Activity value Assay description Source 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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