Detailed information for compound 1428536

Basic information

Technical information
  • TDR Targets ID: 1428536
  • Name: 1-[(2-methylphenyl)methyl]-1,3-diazinan-2-one
  • MW: 204.268 | Formula: C12H16N2O
  • H donors: 1 H acceptors: 1 LogP: 1.54 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCCN1Cc1ccccc1C
  • InChi: 1S/C12H16N2O/c1-10-5-2-3-6-11(10)9-14-8-4-7-13-12(14)15/h2-3,5-6H,4,7-9H2,1H3,(H,13,15)
  • InChiKey: NHWLZSZKXFAFJC-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[(2-methylphenyl)methyl]hexahydropyrimidin-2-one
  • 1-[(2-methylphenyl)methyl]-2-hexahydropyrimidinone
  • 1-(2-methylbenzyl)hexahydropyrimidin-2-one
  • 1-(2-methylbenzyl)tetrahydropyrimidin-2(1H)-one
  • MLS000095790
  • SMR000031338
  • EU-0062780

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
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
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
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
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
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 thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0283 0.3016 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0743 0.2464
Echinococcus granulosus aldehyde reductase 0.0201 0.1974 0.1968
Entamoeba histolytica aldose reductase, putative 0.0283 0.3016 1
Plasmodium falciparum aldo-keto reductase, putative 0.0082 0.0462 1
Plasmodium vivax aldehyde reductase, putative 0.0082 0.0462 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Giardia lamblia Aldose reductase 0.0283 0.3016 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0082 0.0462 0.153
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Trichomonas vaginalis aldo/keto reductase, putative 0.0283 0.3016 1
Onchocerca volvulus 0.0283 0.3016 1
Schistosoma mansoni pol-related 0.0283 0.3016 0.293
Leishmania major prostaglandin f synthase, putative 0.0283 0.3016 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0743 0.2464
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0743 0.2464
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0121 0.0402
Toxoplasma gondii aldose reductase, putative 0.0283 0.3016 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0283 0.3016 1
Entamoeba histolytica aldose reductase, putative 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0121 0.0402
Echinococcus multilocularis aldo keto reductase 0.0283 0.3016 0.301
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0283 0.3016 1
Loa Loa (eye worm) oxidoreductase 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase 0.0283 0.3016 0.301
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0891 0.168
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Echinococcus multilocularis aldo keto reductase 0.0283 0.3016 0.301
Schistosoma mansoni aldo-keto reductase 0.0283 0.3016 0.293
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0082 0.0462 0.153
Loa Loa (eye worm) hypothetical protein 0.0283 0.3016 1
Trypanosoma brucei aldo/keto reductase, putative 0.0082 0.0462 0.153
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0121 0.0114
Loa Loa (eye worm) oxidoreductase 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0082 0.0462 0.153
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0283 0.3016 1
Echinococcus multilocularis aldo keto reductase 0.0283 0.3016 0.301
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0283 0.3016 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.0743 0.1102
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Onchocerca volvulus 0.0283 0.3016 1
Toxoplasma gondii aldo-keto reductase 0.0082 0.0462 0.153
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0121 0.0114
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0283 0.3016 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0121 0.0114
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Mycobacterium tuberculosis Conserved protein 0.0082 0.0462 0.153
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Onchocerca volvulus 0.0283 0.3016 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0743 0.2464
Onchocerca volvulus 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Echinococcus granulosus hypothetical protein 0.0283 0.3016 0.301
Giardia lamblia Aldose reductase 0.0283 0.3016 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase 0.0283 0.3016 0.301
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Trypanosoma cruzi aldo-keto reductase 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Trypanosoma brucei prostaglandin f synthase 0.0283 0.3016 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0082 0.0462 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0082 0.0462 0.0454
Echinococcus granulosus aldo keto reductase 0.0283 0.3016 0.301
Loa Loa (eye worm) oxidoreductase 0.0283 0.3016 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Mycobacterium ulcerans oxidoreductase 0.0283 0.3016 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0082 0.0462 0.153
Leishmania major aldo-keto reductase-like protein 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Plasmodium falciparum aldehyde reductase, putative 0.0082 0.0462 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0082 0.0462 0.153
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Onchocerca volvulus 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Loa Loa (eye worm) oxidoreductase 0.0283 0.3016 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Onchocerca volvulus 0.0283 0.3016 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0283 0.3016 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Echinococcus multilocularis aldehyde reductase 0.0201 0.1974 0.1968
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0891 0.2953
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0082 0.0462 0.153
Echinococcus multilocularis voltage gated potassium channel subunit 0.0082 0.0462 0.0454
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0743 0.2464
Echinococcus granulosus voltage gated potassium channel subunit 0.0082 0.0462 0.0454
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0121 0.0114
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0891 0.2953
Loa Loa (eye worm) oxidoreductase 0.0283 0.3016 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Echinococcus multilocularis aldo keto reductase 0.0283 0.3016 0.301
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0283 0.3016 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0283 0.3016 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0891 0.2953
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0283 0.3016 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0743 0.2464
Trypanosoma brucei aldo-keto reductase, putative 0.0283 0.3016 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Brugia malayi NADH-dependent xylose reductase 0.0082 0.0462 0.153
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0283 0.3016 0.301
Entamoeba histolytica aldose reductase, putative 0.0283 0.3016 1
Mycobacterium leprae Conserved hypothetical protein 0.0201 0.1974 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0283 0.3016 0.301
Schistosoma mansoni aldo-keto reductase 0.0283 0.3016 0.293
Schistosoma mansoni potassium channel beta 0.0082 0.0462 0.0344
Trichomonas vaginalis aldo/keto reductase, putative 0.0283 0.3016 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 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

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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