Detailed information for compound 367979

Basic information

Technical information
  • TDR Targets ID: 367979
  • Name: 2-[[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl ]amino]phenol
  • MW: 383.352 | Formula: C19H15F2N5O2
  • H donors: 2 H acceptors: 4 LogP: 3.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(Nc2ccccc2O)nc2c1nc(nc2)Oc1c(F)cccc1F
  • InChi: 1S/C19H15F2N5O2/c1-2-26-17-14(24-18(26)23-13-8-3-4-9-15(13)27)10-22-19(25-17)28-16-11(20)6-5-7-12(16)21/h3-10,27H,2H2,1H3,(H,23,24)
  • InChiKey: MBSMLZXGQQDQRT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-(2,6-difluorophenoxy)-9-ethyl-purin-8-yl]amino]phenol
  • 2-[[2-(2,6-difluorophenoxy)-9-ethyl-8-purinyl]amino]phenol

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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.365 0.5
Brugia malayi TAR-binding protein 0.0067 0.9309 0.9309
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.9309 0.9309
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.365 0.5
Onchocerca volvulus 0.0022 0 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni inositol monophosphatase 0.004 0.365 0.365
Onchocerca volvulus 0.0022 0 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.9309 0.9309
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Loa Loa (eye worm) RNA binding protein 0.0067 0.9309 0.9309
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Brugia malayi Inositol-1 0.004 0.365 0.365
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.365 0.5
Loa Loa (eye worm) TAR-binding protein 0.0067 0.9309 0.9309
Schistosoma mansoni tar DNA-binding protein 0.0067 0.9309 0.9309
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.365 0.5
Onchocerca volvulus 0.0022 0 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.3929 0.3929
Onchocerca volvulus Neuropeptide F receptor homolog 0.0022 0 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.2805 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 1 1
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.9309 0.9309
Onchocerca volvulus 0.0022 0 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.2805 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 1 1
Echinococcus granulosus inositol monophosphatase 1 0.004 0.365 0.365
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.9309 0.9309
Echinococcus multilocularis tar DNA binding protein 0.0067 0.9309 0.9309
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.9309 0.9309
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Loa Loa (eye worm) inositol-1 0.004 0.365 0.365
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Echinococcus granulosus transcription factor Dp 1 0.0041 0.3929 0.3929
Schistosoma mansoni tar DNA-binding protein 0.0067 0.9309 0.9309
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.365 0.365
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.365 0.5
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 1 1
Schistosoma mansoni inositol monophosphatase 0.004 0.365 0.365
Brugia malayi RNA binding protein 0.0067 0.9309 0.9309
Onchocerca volvulus 0.0022 0 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.365 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.9309 0.9309

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 906 nM Inhibition of LPS-stimulated TNFalpha production in THP1 cells ChEMBL. 16750367
IC50 (functional) = 906 nM Inhibition of LPS-stimulated TNFalpha production in THP1 cells ChEMBL. 16750367

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16750367

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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