Detailed information for compound 427054

Basic information

Technical information
  • TDR Targets ID: 427054
  • Name: 1-(2,6-dimethoxy-5-methylpyrimidin-4-yl)-2-(4 -fluorophenyl)propan-2-ol
  • MW: 306.332 | Formula: C16H19FN2O3
  • H donors: 1 H acceptors: 3 LogP: 2.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(OC)c(c(n1)CC(c1ccc(cc1)F)(O)C)C
  • InChi: 1S/C16H19FN2O3/c1-10-13(18-15(22-4)19-14(10)21-3)9-16(2,20)11-5-7-12(17)8-6-11/h5-8,20H,9H2,1-4H3
  • InChiKey: PGWGFBUYQLTEKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,6-dimethoxy-5-methyl-pyrimidin-4-yl)-2-(4-fluorophenyl)propan-2-ol
  • 1-(2,6-dimethoxy-5-methyl-4-pyrimidinyl)-2-(4-fluorophenyl)-2-propanol
  • 1-(2,6-dimethoxy-5-methyl-4-pyrimidinyl)-2-(4-fluorophenyl)propan-2-ol

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
Entamoeba histolytica adenosine deaminase, putative 0.0084 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0084 1 0.5
Mycobacterium ulcerans adenosine deaminase 0.0084 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.0084 1 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0084 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0084 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0084 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.0084 1 0.5
Leishmania major adenine aminohydrolase 0.0084 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0084 1 0.5
Treponema pallidum adenosine deaminase 0.0084 1 0.5
Schistosoma mansoni adenosine deaminase 0.0084 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0084 1 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0084 1 0.5
Echinococcus granulosus adenosine deaminase 0.0084 1 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0084 1 0.5
Plasmodium falciparum adenosine deaminase 0.0084 1 0.5
Echinococcus multilocularis adenosine deaminase 0.0084 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against HEL cells assessed as cell growth after 7 days ChEMBL. 17539622
CC50 (ADMET) > 100 uM Cytotoxicity against HEL cells assessed as cell growth after 7 days ChEMBL. 17539622
EC50 (functional) = 20 uM Antiviral activity against human cytomegalovirus Davis in HEL cells assessed as reduction of plaque formation after 7days ChEMBL. 17539622
EC50 (functional) > 40 uM Antiviral activity against coxsackie B4 virus in HeLa cells assessed as reduction of virus plaque formation after 7 days ChEMBL. 17539622
EC50 (functional) = 45 uM Antiviral activity against human cytomegalovirus AD169 in HEL cells assessed as reduction of plaque formation after 7 days ChEMBL. 17539622
EC50 (functional) = 45 uM Antiviral activity against thymidine kinase deficient varicella-zoster virus 07/1 assessed as reduction of plaque formation ChEMBL. 17539622
EC50 (functional) = 80 uM Antiviral activity against thymidine kinase expressing varicella-zoster virus OKA assessed as reduction of plaque formation ChEMBL. 17539622
EC50 (functional) > 200 uM Antiviral activity against parainfluenza 3 virus in Vero cells assessed as reduction of virus plaque formation after 7 days ChEMBL. 17539622
EC50 (functional) > 200 uM Antiviral activity against reovirus1 virus in Vero cells assessed as reduction of virus plaque formation after 7 days ChEMBL. 17539622
EC50 (functional) > 200 uM Antiviral activity against sindbis virus in Vero cells assessed as reduction of virus plaque formation after 7 days ChEMBL. 17539622
EC50 (functional) > 200 uM Antiviral activity against Punta Toro virus in Vero cells assessed as reduction of virus plaque formation after 7 days ChEMBL. 17539622
IC50 (functional) = 35 uM Growth inhibition of HeLa cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 35 uM Growth inhibition of HeLa cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 38 uM Growth inhibition of MCF7 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 38 uM Growth inhibition of MCF7 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 43 uM Growth inhibition of Hep2 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 43 uM Growth inhibition of Hep2 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 65 uM Growth inhibition of MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 65 uM Growth inhibition of MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) >= 100 uM Growth inhibition of SW620 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) >= 100 uM Growth inhibition of SW620 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 136 uM Growth inhibition of human CEM cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 136 uM Growth inhibition of human CEM cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 144 uM Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 195 uM Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay ChEMBL. 17539622
IC50 (functional) = 195 uM Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay ChEMBL. 17539622
MCC (ADMET) > 100 uM Cytotoxicity against HEL cells assessed as cell morphology after 7 days ChEMBL. 17539622
MCC (ADMET) > 100 uM Cytotoxicity against HEL cells assessed as cell morphology after 7 days ChEMBL. 17539622

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

1 literature reference was collected for this gene.

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