Detailed information for compound 222613

Basic information

Technical information
  • TDR Targets ID: 222613
  • Name: 1-(6-methoxypyridin-2-yl)-1,2,4-triazinan-3-o ne
  • MW: 208.217 | Formula: C9H12N4O2
  • H donors: 2 H acceptors: 2 LogP: 0.72 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(n1)N1CCNC(=O)N1
  • InChi: 1S/C9H12N4O2/c1-15-8-4-2-3-7(11-8)13-6-5-10-9(14)12-13/h2-4H,5-6H2,1H3,(H2,10,12,14)
  • InChiKey: SISRPFZMUSZKMJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(6-methoxy-2-pyridyl)-1,2,4-triazinan-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482

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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.101 0.1043 0.085
Loa Loa (eye worm) calcium channel 0.101 0.1043 0.1043
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.101 0.1043 0.0986
Onchocerca volvulus 0.8819 1 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.101 0.1043 0.085
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.101 0.1043 0.0986
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.101 0.1043 0.085
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0185 0.0096 0.0079
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0285 0.0211 0.0149
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.101 0.1043 0.0941
Echinococcus granulosus voltage dependent calcium channel 0.101 0.1043 0.0986
Mycobacterium ulcerans tryptophan-rich sensory protein 0.8819 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0185 0.0096 1
Loa Loa (eye worm) hypothetical protein 0.8819 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0132 0.0036 0.0019
Brugia malayi hypothetical protein 0.3561 0.3968 0.3266
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0156 0.0063 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.101 0.1043 0.0941
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.101 0.1043 0.085
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.101 0.1043 0.085
Trichomonas vaginalis aldehyde oxidase, putative 0.0391 0.0333 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.0063 0.0063
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0391 0.0333 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0132 0.0036 0.0019
Echinococcus multilocularis translocator protein 0.8819 1 1
Onchocerca volvulus 0.8819 1 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0391 0.0333 0.5
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0259 0.0181 0.0165
Loa Loa (eye worm) hypothetical protein 0.101 0.1043 0.1043
Schistosoma mansoni lipoxygenase 0.0285 0.0211 0.0099
Loa Loa (eye worm) hypothetical protein 0.8819 1 1
Schistosoma mansoni voltage-gated cation channel 0.101 0.1043 0.0941
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.101 0.1043 0.0986
Onchocerca volvulus 0.8819 1 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0156 0.0063 1
Echinococcus granulosus translocator protein 0.8819 1 1
Loa Loa (eye worm) voltage-dependent calcium channel 0.0156 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.8819 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.101 0.1043 0.085
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0156 0.0063 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0185 0.0096 0.0079
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.8819 1 1
Loa Loa (eye worm) hypothetical protein 0.8819 1 1
Onchocerca volvulus 0.8819 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 101 uM Plasma Cmax in rat (PO dose) ChEMBL. 8831760
IC50 (functional) = 3.5 uM In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes. ChEMBL. 8831760
IC50 (functional) = 3.5 uM In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes. ChEMBL. 8831760
IC50 (binding) = 9.5 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
IC50 (binding) = 9.5 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
Inhibition (functional) = 26 % In vivo inhibition of rat anaphylaxis LTE4 leukotriene formation from peritoneal fluids, 1 h after an oral dose of 200 microM/kg ChEMBL. 8831760
T max (ADMET) = 1 hr Plasma Tmax in rat (PO dose) ChEMBL. 8831760

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

1 literature reference was collected for this gene.

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