Detailed information for compound 1502335

Basic information

Technical information
  • TDR Targets ID: 1502335
  • Name: 2-butylsulfanyl-3H-pyrimidin-4-one
  • MW: 184.259 | Formula: C8H12N2OS
  • H donors: 1 H acceptors: 1 LogP: 1.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCSc1nccc(=O)[nH]1
  • InChi: 1S/C8H12N2OS/c1-2-3-6-12-8-9-5-4-7(11)10-8/h4-5H,2-3,6H2,1H3,(H,9,10,11)
  • InChiKey: FCXIAZMHGVYTNT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(butylthio)-3H-pyrimidin-4-one
  • EU-0042429
  • ZINC01770553
  • 2-(Butylsulfanyl)-4-pyrimidinol
  • 4(1H)-Pyrimidinone, 2-(butylthio)-

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
Plasmodium falciparum perforin-like protein 4 0.021464 0.5 0.5
Plasmodium falciparum perforin-like protein 2 0.021464 0.5 0.5
Echinococcus granulosus macrophage expressed protein 0.021464 0.5 0.5
Plasmodium vivax perforin-like protein 5 0.021464 0.5 0.5
Plasmodium vivax perforin-like protein 4 0.021464 0.5 0.5
Toxoplasma gondii MAC/Perforin domain-containing protein 0.021464 0.5 0.5
Plasmodium falciparum perforin-like protein 1 0.021464 0.5 0.5
Toxoplasma gondii perforin-like protein PLP1 0.021464 0.5 0.5
Plasmodium falciparum perforin-like protein 3 0.021464 0.5 0.5
Plasmodium falciparum perforin-like protein 5 0.021464 0.5 0.5
Plasmodium vivax perforin-like protein 3 0.021464 0.5 0.5
Echinococcus multilocularis macrophage expressed protein 0.021464 0.5 0.5
Plasmodium vivax perforin-like protein 2 0.021464 0.5 0.5
Schistosoma mansoni hypothetical protein 0.021464 0.5 0.5
Plasmodium vivax perforin-like protein 1 0.021464 0.5 0.5
Chlamydia trachomatis hypothetical protein 0.021464 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 10'-5M Antimalarial activity against chloquine-resistant Plasmodium falciparum T9.94 infected in human erythrocyte assessed as decrease in parasite growth after 48 hrs by microscopy ChEMBL. 21216051
IC50 (functional) = 5 ug ml-1 Cytotoxicity against human T47D cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) = 27 ug ml-1 Cytotoxicity against human KB cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against human MDA-MB-231 cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against human A549 cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against human HeLa cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against human HepG2 cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against human HL60 cells after 3 days by MTT assay ChEMBL. 21216051
IC50 (functional) > 50 ug ml-1 Cytotoxicity against mouse P388 cells after 3 days by MTT assay ChEMBL. 21216051

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21216051
Homo sapiens ChEMBL23 21216051

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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