Detailed information for compound 1201470

Basic information

Technical information
  • TDR Targets ID: 1201470
  • Name: 6-ethyl-5-hydroxy-5,6-dimethyl-4-(4-methylphe nyl)-1,3,4-oxadiazinan-2-one
  • MW: 264.32 | Formula: C14H20N2O3
  • H donors: 2 H acceptors: 2 LogP: 2.9 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(C)OC(=O)NN(C1(C)O)c1ccc(cc1)C
  • InChi: 1S/C14H20N2O3/c1-5-13(3)14(4,18)16(15-12(17)19-13)11-8-6-10(2)7-9-11/h6-9,18H,5H2,1-4H3,(H,15,17)
  • InChiKey: FLZRLANFOVSNIF-UHFFFAOYSA-N  

Network

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Synonyms

  • MLS000701034
  • SMR000225774

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis DNA helicase recq, putative 0.0039 0.4462 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0039 0.4462 0.4325
Echinococcus granulosus transcription factor Dp 1 0.0041 0.486 0.486
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.9022 0.8905
Loa Loa (eye worm) hypothetical protein 0.0039 0.4462 0.4462
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2363 0.2363
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.9022 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7294 0.6972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7294 0.7294
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.9022 0.9022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7294 0.7294
Schistosoma mansoni intermediate filament proteins 0.0027 0.2363 0.1454
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 1 1
Onchocerca volvulus 0.0027 0.2363 0.5
Echinococcus granulosus bloom syndrome protein 0.0039 0.4462 0.4462
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7294 0.7294
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.9022 0.9022
Loa Loa (eye worm) hypothetical protein 0.002 0.1194 0.1194
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.9022 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0039 0.4462 0.4462
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.486 0.486
Echinococcus multilocularis lamin dm0 0.0027 0.2363 0.2363
Loa Loa (eye worm) RecQ helicase 0.0039 0.4462 0.4462
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0039 0.4462 0.5
Echinococcus granulosus lamin 0.0027 0.2363 0.2363
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 1 1
Brugia malayi Bloom's syndrome protein homolog 0.0039 0.4462 0.4325
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7294 0.7227
Schistosoma mansoni lamin 0.0027 0.2363 0.1454
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0243 0.0243
Trichomonas vaginalis DNA helicase recq, putative 0.0039 0.4462 0.5
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2363 0.2363
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0039 0.4462 0.4462
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 1 1
Echinococcus multilocularis bloom syndrome protein 0.0039 0.4462 0.4462
Onchocerca volvulus 0.0027 0.2363 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0039 0.4462 0.427
Echinococcus granulosus lamin dm0 0.0027 0.2363 0.2363
Entamoeba histolytica recQ family DNA helicase 0.002 0.1194 0.0145
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.9022 0.8905
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2363 0.2174
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0039 0.4462 0.4462
Echinococcus multilocularis musashi 0.0027 0.2363 0.2363
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0039 0.4462 0.4325
Entamoeba histolytica recQ family helicase, putative 0.0039 0.4462 0.3803
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0039 0.4462 0.4462
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.9022 0.8233
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Treponema pallidum ATP-dependent DNA helicase 0.002 0.1194 0.5
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.1194 0.0145
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7294 0.7294
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0039 0.4462 0.5
Schistosoma mansoni DNA helicase recq1 0.0039 0.4462 0.3803
Echinococcus granulosus intermediate filament protein 0.0027 0.2363 0.2363
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.1194 0.0163
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0039 0.4462 0.4462
Echinococcus multilocularis lamin 0.0027 0.2363 0.2363
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7294 0.6972
Loa Loa (eye worm) hypothetical protein 0.002 0.1194 0.1194
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.9022 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.002 0.1194 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0039 0.4462 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7294 0.6972
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0039 0.4462 0.427
Loa Loa (eye worm) hypothetical protein 0.0026 0.228 0.228
Schistosoma mansoni lamin 0.0027 0.2363 0.1454
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.9022 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Brugia malayi intermediate filament protein 0.0027 0.2363 0.2174
Giardia lamblia Sgs1 DNA helicase, putative 0.0039 0.4462 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.2363 0.2363
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7294 0.7294
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0039 0.4462 0.3712
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.9022 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 1 1
Schistosoma mansoni DNA helicase recq5 0.0039 0.4462 0.3803

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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