Detailed information for compound 1484160

Basic information

Technical information
  • TDR Targets ID: 1484160
  • Name: 2-tert-butyl-6-[[4-methyl-5-(trifluoromethyl) -1,2,4-triazol-3-yl]sulfanylmethyl]-1H-pyrimi din-4-one
  • MW: 347.359 | Formula: C13H16F3N5OS
  • H donors: 1 H acceptors: 5 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(CSc2nnc(n2C)C(F)(F)F)nc(n1)C(C)(C)C
  • InChi: 1S/C13H16F3N5OS/c1-12(2,3)9-17-7(5-8(22)18-9)6-23-11-20-19-10(21(11)4)13(14,15)16/h5H,6H2,1-4H3,(H,17,18,22)
  • InChiKey: PRMPQUFIUJTHIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-tert-butyl-6-[[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-pyrimidin-4-one
  • SPB 03964
  • Maybridge3_007109
  • ZINC00123131
  • IDI1_018496
  • 2-(tert-butyl)-6-({[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)pyrimidin-4(3H)-one
  • MLS000851012
  • SMR000457029

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0776 1
Schistosoma mansoni hypothetical protein 0.0147 0.1557 0.1868
Trypanosoma brucei carbonic anhydrase-like protein 0.0246 0.3019 0.8412
Loa Loa (eye worm) hypothetical protein 0.0178 0.2027 0.2486
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0594 0.8152 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0246 0.3019 0.3703
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.021 0.0206
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0147 0.1557 0.1856
Schistosoma mansoni carbonic anhydrase-related 0.0147 0.1557 0.1868
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0055 0.021 0.0206
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0282 0.3549 0.4324
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0055 0.021 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.021 0.0206
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0067 0.0384 0.0219
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0055 0.021 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.1557 0.1856
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.072 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.072 1 1
Schistosoma mansoni carbonic anhydrase 0.0147 0.1557 0.1868
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0776 1
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.021 0.0192
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.1557 0.1856
Loa Loa (eye worm) prolyl oligopeptidase 0.0055 0.021 0.0257
Toxoplasma gondii hypothetical protein 0.0147 0.1557 0.513
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0282 0.3549 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0055 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1557 0.1911
Loa Loa (eye worm) prolyl oligopeptidase 0.0594 0.8152 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.021 0.0257
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0282 0.3549 1
Echinococcus granulosus carbonic anhydrase 0.0147 0.1557 0.1697
Plasmodium falciparum carbonic anhydrase 0.0147 0.1557 0.1377
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0246 0.3019 0.3703
Loa Loa (eye worm) matrixin family protein 0.0044 0.0054 0.0066
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0282 0.3549 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.021 0.0257
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0282 0.3549 1
Leishmania major carbonic anhydrase-like protein 0.0246 0.3019 0.8412
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0055 0.021 0.0206
Echinococcus granulosus Dipeptidyl peptidase 9 0.0282 0.3549 0.4205
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0147 0.1557 0.1911
Echinococcus multilocularis carbonic anhydrase 0.0147 0.1557 0.1697
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0594 0.8152 1
Schistosoma mansoni carbonic anhydrase-related 0.0147 0.1557 0.1868
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.021 0.5
Echinococcus multilocularis carbonic anhydrase 0.0147 0.1557 0.1697
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0246 0.3019 0.367
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.072 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0246 0.3019 0.8412
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0282 0.3549 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0594 0.8152 1
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0776 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.1557 0.1856
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0067 0.0384 0.0219
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0776 1
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.021 0.0192
Entamoeba histolytica fatty acid elongase, putative 0.0093 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.1557 0.1911
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.072 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0246 0.3019 0.367
Brugia malayi prolyl oligopeptidase family protein 0.0055 0.021 0.0192
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0282 0.3549 0.4205
Echinococcus granulosus carbonic anhydrase 0.0147 0.1557 0.1697
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0246 0.3019 0.8412
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0594 0.8152 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0055 0.021 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0246 0.3019 0.3661
Echinococcus multilocularis carbonic anhydrase II 0.0246 0.3019 0.3537
Onchocerca volvulus Prolyl endopeptidase homolog 0.0055 0.021 0.0257
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.072 1 1
Brugia malayi hypothetical protein 0.0178 0.2027 0.2436
Brugia malayi prolyl oligopeptidase family protein 0.0282 0.3549 0.4316
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0147 0.1557 0.1856
Echinococcus granulosus carbonic anhydrase 0.0147 0.1557 0.1697
Schistosoma mansoni carbonic anhydrase-related 0.0147 0.1557 0.1868
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0233 0.2837 1
Echinococcus multilocularis carbonic anhydrase 0.0147 0.1557 0.1697
Echinococcus granulosus carbonic anhydrase II 0.0246 0.3019 0.3537
Giardia lamblia Alanyl dipeptidyl peptidase 0.0055 0.021 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0594 0.8152 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.072 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0922 0.1131
Loa Loa (eye worm) hypothetical protein 0.0147 0.1557 0.1911
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.072 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0246 0.3019 0.3661

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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