Detailed information for compound 224340

Basic information

Technical information
  • TDR Targets ID: 224340
  • Name: 1-(3,5-dimethylphenyl)-1,2,4-triazinan-3-one
  • MW: 205.256 | Formula: C11H15N3O
  • H donors: 2 H acceptors: 1 LogP: 1.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(N1)c1cc(C)cc(c1)C
  • InChi: 1S/C11H15N3O/c1-8-5-9(2)7-10(6-8)14-4-3-12-11(15)13-14/h5-7H,3-4H2,1-2H3,(H2,12,13,15)
  • InChiKey: KSXUWPVOGDIHPT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative 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
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
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
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
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.0088 0.0238
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0715 0.679
Treponema pallidum polypeptide deformylase (def) 0.1626 1 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.0088 1
Brugia malayi glutathione reductase 0.0042 0.0088 1
Schistosoma mansoni hypothetical protein 0.0189 0.101 1
Plasmodium falciparum thioredoxin reductase 0.0042 0.0088 0.0088
Leishmania major trypanothione reductase 0.0042 0.0088 0.0238
Plasmodium vivax peptide deformylase, putative 0.1626 1 1
Loa Loa (eye worm) glutathione reductase 0.0042 0.0088 1
Brugia malayi Thioredoxin reductase 0.0042 0.0088 1
Schistosoma mansoni hypothetical protein 0.0189 0.101 1
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.0088 0.0088
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1626 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.0428 0.0342
Trypanosoma brucei Peptide deformylase 2 0.062 0.3707 1
Toxoplasma gondii hypothetical protein 0.1626 1 1
Echinococcus granulosus geminin 0.0189 0.101 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.0428 0.0342
Mycobacterium tuberculosis Probable reductase 0.0096 0.0428 0.0342
Trypanosoma cruzi Peptide deformylase 2, putative 0.062 0.3707 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.0428 0.0342
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0715 0.679
Leishmania major polypeptide deformylase-like protein, putative 0.062 0.3707 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.0428 0.0342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.0495 0.041
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1626 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.062 0.3707 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.062 0.3707 1
Toxoplasma gondii thioredoxin reductase 0.0042 0.0088 0.0088
Trypanosoma brucei trypanothione reductase 0.0042 0.0088 0.0238
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.0495 0.041
Plasmodium vivax glutathione reductase, putative 0.0042 0.0088 0.0088
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.0495 0.007
Echinococcus multilocularis geminin 0.0189 0.101 1
Trypanosoma brucei Polypeptide deformylase 1 0.062 0.3707 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.0428 0.0342
Trypanosoma cruzi Peptide deformylase 2, putative 0.062 0.3707 1
Schistosoma mansoni lipoxygenase 0.0142 0.0715 0.4766
Plasmodium falciparum glutathione reductase 0.0042 0.0088 0.0088
Plasmodium falciparum peptide deformylase 0.1626 1 1
Mycobacterium ulcerans peptide deformylase 0.1626 1 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.0495 0.041
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1626 1 1

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 20 uM Plasma Cmax in rat (PO dose) ChEMBL. 8831760
IC50 (binding) = 12 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
IC50 (binding) = 12 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
Inhibition (functional) = 46 % 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) = 4 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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