Detailed information for compound 1421539

Basic information

Technical information
  • TDR Targets ID: 1421539
  • Name: 5-butyl-6-methyl-2-prop-2-enylsulfanyl-1H-pyr imidin-4-one
  • MW: 238.349 | Formula: C12H18N2OS
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1c(C)nc(nc1O)SCC=C
  • InChi: 1S/C12H18N2OS/c1-4-6-7-10-9(3)13-12(14-11(10)15)16-8-5-2/h5H,2,4,6-8H2,1,3H3,(H,13,14,15)
  • InChiKey: FUEPHCALQKUQJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-allylsulfanyl-5-butyl-6-methyl-1H-pyrimidin-4-one
  • 2-(allylthio)-5-butyl-6-methyl-1H-pyrimidin-4-one
  • ZINC02842227
  • MLS000621603
  • SMR000299766
  • 2-(allylthio)-5-butyl-6-methyl-4-pyrimidinol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.013 0.0324
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0259 0.0728
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0026 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.013 0.0324
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0091 0.6308
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.016 0.042
Brugia malayi MH2 domain containing protein 0.0051 0.0268 0.0268
Brugia malayi Isocitrate dehydrogenase 0.0035 0.013 0.013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0159 0.1177 0.1177
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.013 0.0324
Loa Loa (eye worm) hypothetical protein 0.005 0.0259 0.0233
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0454 0.043
Schistosoma mansoni Smad4 0.0023 0.0028 0.0002
Loa Loa (eye worm) hypothetical protein 0.0028 0.0074 0.0048
Echinococcus granulosus Smad4 0.0051 0.0268 0.0758
Loa Loa (eye worm) MH2 domain-containing protein 0.0051 0.0268 0.0243
Entamoeba histolytica hypothetical protein 0.0039 0.016 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.013 0.0324
Schistosoma mansoni smad1 5 8 and 0.0051 0.0268 0.0243
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0454 0.043
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.013 0.242
Brugia malayi MH1 domain containing protein 0.0051 0.0268 0.0268
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0454 0.043
Echinococcus granulosus GPCR family 2 0.005 0.0259 0.0728
Echinococcus multilocularis GPCR, family 2 0.005 0.0259 0.0728
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.013 0.242
Entamoeba histolytica hypothetical protein 0.0039 0.016 1
Mycobacterium ulcerans glutaminase 0.1201 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0454 0.043
Echinococcus granulosus tar DNA binding protein 0.04 0.3223 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0051 0.0268 0.0758
Brugia malayi hypothetical protein 0.0177 0.1336 0.1336
Brugia malayi MH1 domain containing protein 0.0028 0.0074 0.0074
Brugia malayi MH2 domain containing protein 0.0754 0.6214 0.6214
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.016 0.042
Loa Loa (eye worm) MH2 domain-containing protein 0.0023 0.0028 0.0002
Brugia malayi N-terminal motif family protein 0.0211 0.1616 0.1616
Echinococcus granulosus geminin 0.0205 0.1566 0.4818
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0091 0.1527
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0454 1
Echinococcus multilocularis Smad4 0.0051 0.0268 0.0758
Brugia malayi mothers against decapentaplegic homolog 3 0.0023 0.0028 0.0028
Schistosoma mansoni tar DNA-binding protein 0.04 0.3223 0.3205
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.013 0.242
Leishmania major hypothetical protein, conserved 0.003 0.0091 0.1527
Schistosoma mansoni hypothetical protein 0.005 0.0259 0.0233
Loa Loa (eye worm) hypothetical protein 0.0211 0.1616 0.1594
Schistosoma mansoni tar DNA-binding protein 0.04 0.3223 0.3205
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0259 0.0728
Brugia malayi MH2 domain containing protein 0.0051 0.0268 0.0268
Loa Loa (eye worm) MH1 domain-containing protein 0.0051 0.0268 0.0243
Schistosoma mansoni hypothetical protein 0.0108 0.0752 0.0728
Loa Loa (eye worm) transcription factor SMAD2 0.0754 0.6214 0.6205
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.04 0.3223 0.3205
Echinococcus granulosus TGF beta signal transducer SmadC 0.0051 0.0268 0.0758
Entamoeba histolytica hypothetical protein 0.0039 0.016 1
Echinococcus multilocularis smad 0.0051 0.0268 0.0758
Brugia malayi Smad1 0.0051 0.0268 0.0268
Schistosoma mansoni glutaminase 0.1201 1 1
Brugia malayi MH2 domain containing protein 0.0023 0.0028 0.0028
Brugia malayi RNA recognition motif domain containing protein 0.04 0.3223 0.3223
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.013 1
Echinococcus multilocularis mothers against decapentaplegic 6 0.0023 0.0028 0.0006
Schistosoma mansoni Smad4 0.0051 0.0268 0.0243
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0454 1
Schistosoma mansoni hypothetical protein 0.005 0.0259 0.0233
Schistosoma mansoni hypothetical protein 0.0039 0.016 0.0135
Echinococcus multilocularis tar DNA binding protein 0.04 0.3223 1
Loa Loa (eye worm) RNA binding protein 0.04 0.3223 0.3205
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0454 0.043
Onchocerca volvulus 0.0177 0.1336 0.8234
Echinococcus granulosus mothers against decapentaplegic 2 0.0023 0.0028 0.0006
Brugia malayi isocitrate dehydrogenase 0.0035 0.013 0.013
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0091 0.6308
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.013 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0026 0.5
Echinococcus multilocularis mothers against decapentaplegic 2 0.0023 0.0028 0.0006
Loa Loa (eye worm) hypothetical protein 0.003 0.0091 0.0066
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0454 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.013 0.0104
Loa Loa (eye worm) hypothetical protein 0.0108 0.0752 0.0728
Brugia malayi TAR-binding protein 0.04 0.3223 0.3223
Brugia malayi hypothetical protein 0.003 0.0091 0.0091
Loa Loa (eye worm) glutaminase 2 0.1201 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0091 0.6308
Echinococcus multilocularis geminin 0.0205 0.1566 0.4818
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.013 0.0324
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.016 0.0135
Brugia malayi Latrophilin receptor protein 2 0.005 0.0259 0.0259
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0159 0.1177 0.1154
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0091 0.6308
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0091 0.6308
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.013 1
Schistosoma mansoni hypothetical protein 0.005 0.0259 0.0233
Echinococcus multilocularis mothers against decapentaplegic 5 0.0051 0.0268 0.0758
Schistosoma mansoni smad1 5 8 and 0.0051 0.0268 0.0243
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0026 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0023 0.0028 0.0002
Loa Loa (eye worm) hypothetical protein 0.0023 0.0028 0.0002
Schistosoma mansoni hypothetical protein 0.005 0.0259 0.0233
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.013 0.242
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0454 0.134
Loa Loa (eye worm) hypothetical protein 0.0159 0.1177 0.1154
Schistosoma mansoni tar DNA-binding protein 0.04 0.3223 0.3205
Brugia malayi MH1 domain containing protein 0.0028 0.0074 0.0074
Loa Loa (eye worm) glutaminase 0.1201 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.0752 0.0752
Schistosoma mansoni tar DNA-binding protein 0.04 0.3223 0.3205
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0091 0.6308
Schistosoma mansoni smad 0.0023 0.0028 0.0002
Schistosoma mansoni Smad4 0.0023 0.0028 0.0002
Loa Loa (eye worm) hypothetical protein 0.0177 0.1336 0.1313
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0259 0.0259
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0259 0.0728
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0051 0.0268 0.0243
Loa Loa (eye worm) nuclear factor I 0.0028 0.0074 0.0048
Echinococcus granulosus smad 0.0051 0.0268 0.0758
Schistosoma mansoni tar DNA-binding protein 0.04 0.3223 0.3205
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0454 0.134
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0026 0.0026
Trichomonas vaginalis glutaminase, putative 0.1201 1 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0051 0.0268 0.0758
Schistosoma mansoni smad1 5 8 and 0.0051 0.0268 0.0243
Loa Loa (eye worm) Smad1 0.0051 0.0268 0.0243
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.013 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.013 0.0104
Brugia malayi RNA binding protein 0.04 0.3223 0.3223
Schistosoma mansoni hypothetical protein 0.0205 0.1566 0.1544
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0259 0.0728
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.013 0.0324
Schistosoma mansoni hypothetical protein 0.0205 0.1566 0.1544
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0211 0.1616 1
Brugia malayi MH1 domain containing protein 0.0051 0.0268 0.0268
Schistosoma mansoni smad 0.0051 0.0268 0.0243
Echinococcus granulosus mothers against decapentaplegic 6 0.0023 0.0028 0.0006
Entamoeba histolytica hypothetical protein 0.0039 0.016 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0259 0.0233
Loa Loa (eye worm) MH2 domain-containing protein 0.0754 0.6214 0.6205
Loa Loa (eye worm) TAR-binding protein 0.04 0.3223 0.3205
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.013 1
Brugia malayi hypothetical protein 0.0039 0.016 0.016
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.013 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0159 0.1177 0.1177

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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