Detailed information for compound 221632

Basic information

Technical information
  • TDR Targets ID: 221632
  • Name: 5-methyl-1-(3-thiophen-2-ylphenyl)-1,2,4-tria zinan-3-one
  • MW: 273.353 | Formula: C14H15N3OS
  • H donors: 2 H acceptors: 1 LogP: 2.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1NC(=O)NN(C1)c1cccc(c1)c1cccs1
  • InChi: 1S/C14H15N3OS/c1-10-9-17(16-14(18)15-10)12-5-2-4-11(8-12)13-6-3-7-19-13/h2-8,10H,9H2,1H3,(H2,15,16,18)
  • InChiKey: FRNKZRMOLFLNRD-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-methyl-1-[3-(2-thienyl)phenyl]-1,2,4-triazinan-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References
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 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
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 ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative 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

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
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.033 0.0665 0.0511
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1467 0.5039 0.5
Brugia malayi Dihydrofolate reductase 0.2758 1 1
Brugia malayi thymidylate synthase 0.033 0.0665 0.0665
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1467 0.5039 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2758 1 1
Echinococcus granulosus thymidylate synthase 0.033 0.0665 0.0182
Trichomonas vaginalis conserved hypothetical protein 0.0157 0 0.5
Echinococcus granulosus dihydrofolate reductase 0.2758 1 1
Schistosoma mansoni dihydrofolate reductase 0.2758 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1467 0.5039 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2758 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1467 0.5039 0.5
Echinococcus multilocularis thymidylate synthase 0.033 0.0665 0.0182
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1467 0.5039 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1467 0.5039 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2758 1 1
Schistosoma mansoni lipoxygenase 0.0285 0.0492 0.0335
Loa Loa (eye worm) dihydrofolate reductase 0.2758 1 1
Echinococcus multilocularis dihydrofolate reductase 0.2758 1 1
Onchocerca volvulus 0.033 0.0665 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.033 0.0665 0.0665
Chlamydia trachomatis dihydrofolate reductase 0.2758 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 1 uM Plasma Cmax in rat (PO dose) ChEMBL. 8831760
IC50 (binding) = 2.8 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
IC50 (binding) = 2.8 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
IC50 (functional) = 5.5 uM In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes. ChEMBL. 8831760
IC50 (functional) = 5.5 uM In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes. 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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