Detailed information for compound 223594

Basic information

Technical information
  • TDR Targets ID: 223594
  • Name: 1-(3-methoxyphenyl)-1,2,4-triazinan-3-one
  • MW: 207.229 | Formula: C10H13N3O2
  • H donors: 2 H acceptors: 1 LogP: 1.13 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1CCNC(=O)N1
  • InChi: 1S/C10H13N3O2/c1-15-9-4-2-3-8(7-9)13-6-5-11-10(14)12-13/h2-4,7H,5-6H2,1H3,(H2,11,12,14)
  • InChiKey: CMXDPSSUGYBWKV-UHFFFAOYSA-N  

Network

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Synonyms

  • Oprea1_032120

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 brucei hypothetical protein, conserved 0.0035 0.0044 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0618 0.1653 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0044 0.0044
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0018
Treponema pallidum sodium- and chloride- dependent transporter 0.3639 1 0.5
Trichomonas vaginalis esterase, putative 0.0035 0.0044 0.5
Loa Loa (eye worm) hypothetical protein 0.3639 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0044 0.0773
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0044 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0618 0.1653 0.1638
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0044 0.0773
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Schistosoma mansoni sodium/chloride dependent transporter 0.0618 0.1653 0.1617
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Onchocerca volvulus 0.0035 0.0044 0.0026
Mycobacterium ulcerans hypothetical protein 0.0035 0.0044 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0018 0.4112
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0618 0.1653 0.1617
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0044 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Mycobacterium ulcerans beta-lactamase 0.0035 0.0044 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.3639 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0618 0.1653 0.1617
Brugia malayi hypothetical protein 0.0618 0.1653 0.1638
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0018 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0018 0.4112
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Plasmodium vivax hypothetical protein, conserved 0.0618 0.1653 1
Plasmodium falciparum amino acid transporter, putative 0.0618 0.1653 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0618 0.1653 0.1617
Schistosoma mansoni sodium/chloride dependent transporter 0.3639 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0044 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0044 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0018
Echinococcus granulosus sodium and chloride dependent glycine 0.0618 0.1653 0.1617
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0018 0.4112
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0044 0.0026
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0618 0.1653 0.1653
Echinococcus granulosus sodium and chloride dependent glycine 0.0618 0.1653 0.1617
Echinococcus multilocularis serotonin transporter 0.3639 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0018 0.4112
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0018 0.4112
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0618 0.1653 0.1638
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0018 0.0318
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0044 0.0773
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0618 0.1653 0.1617
Loa Loa (eye worm) hypothetical protein 0.3639 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0618 0.1653 0.1617
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0018 0.4112
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0018
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0618 0.1653 0.1617
Plasmodium vivax amine transporter, putative 0.0618 0.1653 1
Toxoplasma gondii hypothetical protein 0.0618 0.1653 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0044 0.0773
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Mycobacterium ulcerans lipase LipD 0.0035 0.0044 1
Plasmodium falciparum transporter, putative 0.0618 0.1653 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0618 0.1653 0.1638
Onchocerca volvulus 0.0618 0.1653 0.1638
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0618 0.1653 0.1617
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0618 0.1653 0.1653
Loa Loa (eye worm) solute carrier family 6 member 4 0.3639 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0618 0.1653 1
Onchocerca volvulus 0.0618 0.1653 0.1638
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0044 0.0773
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Onchocerca volvulus 0.0618 0.1653 0.1638
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0044 0.0773
Brugia malayi beta-lactamase 0.0035 0.0044 0.0026
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.3639 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0044 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0018 0.0318
Onchocerca volvulus 0.0035 0.0044 0.0026
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Mycobacterium tuberculosis Conserved protein 0.0035 0.0044 0.0773
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0618 0.1653 0.1617
Loa Loa (eye worm) norepinephrine transporter 0.3639 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0044 0.0044
Brugia malayi beta-lactamase family protein 0.0035 0.0044 0.0026
Mycobacterium leprae Probable lipase LipE 0.0035 0.0044 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0018 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Mycobacterium tuberculosis Conserved protein 0.0035 0.0044 0.0773
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0044 0.5
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0044 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0018 0.4112
Schistosoma mansoni sodium-dependent amino acid transporter 0.0618 0.1653 0.1617
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Echinococcus granulosus serotonin transporter 0.3639 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0044 0.5
Mycobacterium ulcerans hypothetical protein 0.0026 0.0018 0.4112
Onchocerca volvulus 0.0035 0.0044 0.0026
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0044 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0618 0.1653 0.1617
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0618 0.1653 0.1617
Brugia malayi beta-lactamase family protein 0.0035 0.0044 0.0026
Loa Loa (eye worm) serotonin transporter b 0.3639 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0618 0.1653 0.1638
Mycobacterium tuberculosis Conserved protein 0.0035 0.0044 0.0773
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0618 0.1653 1
Onchocerca volvulus 0.3639 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.0566 1
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Loa Loa (eye worm) hypothetical protein 0.0618 0.1653 0.1653
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0618 0.1653 1
Toxoplasma gondii hypothetical protein 0.0618 0.1653 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0618 0.1653 0.1617
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0044 0.0773
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0018 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0044 0.0264

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 72 uM Plasma Cmax in rat (PO dose) ChEMBL. 8831760
IC50 (binding) = 47 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
IC50 (binding) = 47 uM Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation ChEMBL. 8831760
Inhibition (functional) = 44 % 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) = 1.2 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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