Detailed information for compound 1518288

Basic information

Technical information
  • TDR Targets ID: 1518288
  • Name: 2-(2-phenylethylsulfanyl)-3H-pyrimidin-4-one
  • MW: 232.301 | Formula: C12H12N2OS
  • H donors: 1 H acceptors: 3 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccnc(n1)SCCc1ccccc1
  • InChi: 1S/C12H12N2OS/c15-11-6-8-13-12(14-11)16-9-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,13,14,15)
  • InChiKey: KOMKFAIPIDLZQJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-phenylethylthio)-3H-pyrimidin-4-one
  • 2-[(2-phenylethyl)thio]-4(3H)-pyrimidinone
  • MLS000974376
  • SMR000498178
  • ZINC00934688
  • ST5205150

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Kinase, CMGC GSK 0.0099 0.093 0.7928
Schistosoma mansoni tyrosine kinase 0.0158 0.1596 0.4657
Trichomonas vaginalis AGC family protein kinase 0.0116 0.1118 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.1145 0.1145
Plasmodium falciparum glycogen synthase kinase 3 0.0099 0.093 0.8042
Entamoeba histolytica protein kinase , putative 0.0116 0.1118 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0099 0.093 0.8042
Trichomonas vaginalis AGC family protein kinase 0.0116 0.1118 1
Brugia malayi hypothetical protein 0.002 0.0039 0.0039
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0099 0.093 0.2714
Echinococcus multilocularis insulin receptor 0.01 0.0937 0.26
Schistosoma mansoni hypothetical protein 0.0031 0.0168 0.0489
Echinococcus multilocularis aurora kinase A 0.0116 0.1118 0.3101
Entamoeba histolytica p21-activated kinase 0.0035 0.0213 0.1902
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0035 0.0213 0.059
Echinococcus granulosus insulin growth factor 1 receptor beta 0.01 0.0937 0.26
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0099 0.093 0.8042
Schistosoma mansoni tyrosine kinase 0.0164 0.1666 0.486
Onchocerca volvulus 0.0275 0.2913 0.8501
Schistosoma mansoni protein kinase 0.0116 0.1118 0.3261
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0035 0.0213 0.059
Schistosoma mansoni hypothetical protein 0.0205 0.2118 0.6179
Entamoeba histolytica protein kinase, putative 0.0035 0.0213 0.1902
Echinococcus multilocularis PAK box P21 Rho binding 0.0031 0.0168 0.0465
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.1145 0.1145
Schistosoma mansoni protein kinase 0.0035 0.0213 0.062
Trypanosoma brucei aurora B kinase 0.0116 0.1118 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.0027 0.0078
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.1118 0.3261
Trichomonas vaginalis STE family protein kinase 0.0035 0.0213 0.0472
Echinococcus multilocularis geminin 0.0205 0.2118 0.5875
Loa Loa (eye worm) AUR protein kinase 0.0116 0.1118 0.1118
Brugia malayi Immunoglobulin I-set domain containing protein 0.0306 0.326 0.326
Echinococcus multilocularis protein kinase shaggy 0.0099 0.093 0.258
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0164 0.1666 0.4621
Trichomonas vaginalis AGC family protein kinase 0.0116 0.1118 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Echinococcus multilocularis Immunoglobulin 0.0019 0.0027 0.0074
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0099 0.093 0.258
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Schistosoma mansoni tyrosine kinase 0.0302 0.3213 0.9377
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0116 0.1118 0.3101
Entamoeba histolytica protein kinase, putative 0.0035 0.0213 0.1902
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0029 0.0148 0.0148
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0237 0.0692
Echinococcus granulosus epidermal growth factor receptor 0.0302 0.3213 0.8915
Trichomonas vaginalis STE family protein kinase 0.0035 0.0213 0.0472
Schistosoma mansoni tyrosine kinase 0.0158 0.1596 0.4657
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0031 0.0168 0.0465
Brugia malayi hypothetical protein 0.003 0.016 0.016
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0099 0.093 0.8042
Onchocerca volvulus Tyrosine kinase homolog 0.0286 0.3036 0.8859
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.1118 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0337 0.3605 1
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0031 0.0168 0.0465
Loa Loa (eye worm) hypothetical protein 0.0031 0.0168 0.0168
Brugia malayi serine/threonine-protein kinase PAK 7 0.0368 0.3954 0.3954
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0368 0.3954 0.3954
Onchocerca volvulus 0.0294 0.3121 0.9107
Schistosoma mansoni hypothetical protein 0.0031 0.0168 0.0489
Onchocerca volvulus 0.0099 0.093 0.2714
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0906 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.01 0.0937 0.26
Echinococcus granulosus defective proboscis extension response 0.0019 0.0027 0.0074
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0035 0.0213 0.059
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0306 0.326 0.326
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Schistosoma mansoni tyrosine kinase 0.0158 0.1596 0.4657
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0205 0.2118 0.6179
Echinococcus granulosus tyrosine protein kinase Lyn 0.002 0.0045 0.0124
Trichomonas vaginalis CMGC family protein kinase 0.0099 0.093 0.8026
Schistosoma mansoni protein kinase 0.0035 0.0213 0.062
Echinococcus granulosus aurora kinase A 0.0116 0.1118 0.3101
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0099 0.093 0.093
Brugia malayi Furin-like cysteine rich region family protein 0.0302 0.3213 0.3213
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0035 0.0213 0.059
Echinococcus granulosus neuroglian 0.0023 0.008 0.0222
Echinococcus granulosus roundabout 2 0.0029 0.0148 0.041
Loa Loa (eye worm) hypothetical protein 0.003 0.016 0.016
Trichomonas vaginalis CMGC family protein kinase 0.0099 0.093 0.8026
Brugia malayi P21-Rho-binding domain containing protein 0.0031 0.0168 0.0168
Brugia malayi serine/threonine protein kinase 6 0.0116 0.1118 0.1118
Giardia lamblia Aurora kinase 0.0116 0.1118 1
Trypanosoma brucei protein kinase, putative 0.0099 0.093 0.8042
Brugia malayi Protein kinase domain containing protein 0.01 0.0937 0.0937
Brugia malayi WH1 domain containing protein 0.0031 0.0168 0.0168
Schistosoma mansoni tyrosine kinase 0.01 0.0937 0.2735
Brugia malayi Protein kinase domain 0.0035 0.0213 0.0213
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0321 0.3427 1
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0031 0.0168 0.0489
Trichomonas vaginalis STE family protein kinase 0.0035 0.0213 0.0472
Schistosoma mansoni hypothetical protein 0.0031 0.0168 0.0489
Echinococcus multilocularis Immunoglobulin 0.0019 0.0027 0.0074
Trichomonas vaginalis STE family protein kinase 0.0035 0.0213 0.0472
Loa Loa (eye worm) AUR protein kinase 0.0116 0.1118 0.1118
Echinococcus granulosus rho-associated protein kinase 1 0.0294 0.3121 0.8659
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0099 0.093 0.093
Brugia malayi Protein kinase domain containing protein 0.0321 0.3427 0.3427
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0099 0.093 0.258
Schistosoma mansoni vesicular amine transporter 0.0019 0.0027 0.0078
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0027 0.0027
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0035 0.0213 0.059
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0116 0.1118 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0025 0.0095 0.0263
Schistosoma mansoni tyrosine kinase 0.0017 0.0009 0.0026
Echinococcus granulosus Immunoglobulin 0.0019 0.0027 0.0074
Echinococcus multilocularis 0.0092 0.0853 0.2367
Leishmania major protein kinase, putative 0.0116 0.1118 1
Brugia malayi serine/threonine-protein kinase 6 0.0116 0.1118 0.1118
Brugia malayi intracellular kinase 0.0099 0.093 0.093
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.0027 0.0027
Entamoeba histolytica protein kinase, putative 0.0116 0.1118 1
Giardia lamblia Kinase, CMGC GSK 0.0099 0.093 0.7928
Entamoeba histolytica protein kinase domain containing protein 0.0099 0.093 0.8322
Echinococcus granulosus twitchin 0.0027 0.0125 0.0346
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0031 0.0168 0.0465
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0321 0.3427 0.3427
Schistosoma mansoni tyrosine kinase 0.0164 0.1666 0.486
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.1666 0.4621
Schistosoma mansoni cell adhesion molecule 0.0025 0.0095 0.0276
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0031 0.0168 0.0168
Brugia malayi serine/threonine kinase 12 0.0116 0.1118 0.1118
Echinococcus multilocularis epidermal growth factor receptor 0.0302 0.3213 0.8915
Loa Loa (eye worm) hypothetical protein 0.0025 0.0095 0.0095
Echinococcus multilocularis rho associated protein kinase 0.0294 0.3121 0.8659
Schistosoma mansoni protein kinase 0.0035 0.0213 0.062
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0116 0.1118 1
Echinococcus multilocularis neuroglian 0.0023 0.008 0.0222
Brugia malayi MH2 domain containing protein 0.0118 0.1145 0.1145
Onchocerca volvulus 0.029 0.3076 0.8976
Echinococcus multilocularis PAK box P21 Rho binding 0.0035 0.0213 0.059
Entamoeba histolytica protein kinase, putative 0.0035 0.0213 0.1902
Entamoeba histolytica protein kinase, putative 0.0099 0.093 0.8322
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0321 0.3427 0.3427
Entamoeba histolytica protein kinase domain containing protein 0.0099 0.093 0.8322
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.0027 0.0074
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0321 0.3427 0.9508
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0116 0.1118 1
Schistosoma mansoni nephrin 0.0023 0.008 0.0233
Brugia malayi hypothetical protein 0.0019 0.0027 0.0027
Brugia malayi P21-Rho-binding domain containing protein 0.0031 0.0168 0.0168
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0321 0.3427 0.9508
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0099 0.093 0.8042
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0337 0.3605 1
Schistosoma mansoni serine/threonine protein kinase 0.0321 0.3427 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0029 0.0148 0.0148
Toxoplasma gondii aurora kinase 0.0116 0.1118 1
Schistosoma mansoni protein kinase 0.0031 0.0168 0.0489
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.1666 0.4621
Schistosoma mansoni serine/threonine protein kinase 0.0294 0.3121 0.9107
Entamoeba histolytica hypothetical protein 0.0031 0.0168 0.1501
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0116 0.1118 0.3101
Entamoeba histolytica protein kinase, putative 0.0035 0.0213 0.1902
Loa Loa (eye worm) TK/INSR protein kinase 0.01 0.0937 0.0937
Schistosoma mansoni tyrosine kinase 0.0037 0.0237 0.0692
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0321 0.3427 0.3427
Entamoeba histolytica protein kinase, putative 0.0116 0.1118 1
Echinococcus granulosus protein kinase shaggy 0.0099 0.093 0.258
Echinococcus multilocularis roundabout 2 0.0029 0.0148 0.041
Echinococcus granulosus geminin 0.0205 0.2118 0.5875
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.0027 0.0078
Plasmodium falciparum serine/threonine protein kinase, putative 0.0116 0.1118 1
Trichomonas vaginalis AGC family protein kinase 0.0116 0.1118 1
Schistosoma mansoni tyrosine kinase 0.01 0.0937 0.2735
Echinococcus granulosus insulin receptor 0.01 0.0937 0.26
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0116 0.1118 1
Echinococcus granulosus PAK box P21 Rho binding 0.0031 0.0168 0.0465
Loa Loa (eye worm) TK/EGFR protein kinase 0.0302 0.3213 0.3213
Trypanosoma cruzi aurora B kinase, putative 0.0116 0.1118 1
Trichomonas vaginalis STE family protein kinase 0.0035 0.0213 0.0472
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0035 0.0213 0.059
Loa Loa (eye worm) AUR protein kinase 0.0116 0.1118 0.1118
Entamoeba histolytica hypothetical protein 0.0031 0.0168 0.1501

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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