Detailed information for compound 510072

Basic information

Technical information
  • TDR Targets ID: 510072
  • Name: 1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylpyr azolo[3,4-d]pyrimidin-6-amine
  • MW: 325.363 | Formula: C16H12FN5S
  • H donors: 1 H acceptors: 3 LogP: 2.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(c2cccs2)c2c(n1)n(nc2)Cc1ccccc1F
  • InChi: 1S/C16H12FN5S/c17-12-5-2-1-4-10(12)9-22-15-11(8-19-22)14(20-16(18)21-15)13-6-3-7-23-13/h1-8H,9H2,(H2,18,20,21)
  • InChiKey: BTNSODUMYOQWPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2-fluorophenyl)methyl]-4-(2-thienyl)pyrazolo[3,4-d]pyrimidin-6-amine
  • 1-[(2-fluorophenyl)methyl]-4-(2-thienyl)-6-pyrazolo[3,4-d]pyrimidinamine
  • 1-[(2-fluorophenyl)methyl]-4-thiophen-2-yl-pyrazolo[3,4-d]pyrimidin-6-amine
  • [1-(2-fluorobenzyl)-4-(2-thienyl)pyrazolo[3,4-d]pyrimidin-6-yl]amine
  • 1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-6-amine
  • 1-[(2-fluorophenyl)methyl]-4-(2-thienyl)pyrazolo[5,4-d]pyrimidin-6-amine
  • 1-[(2-fluorophenyl)methyl]-4-(2-thienyl)-6-pyrazolo[5,4-d]pyrimidinamine
  • [1-(2-fluorobenzyl)-4-(2-thienyl)pyrazolo[5,4-d]pyrimidin-6-yl]amine
  • 1-[(2-fluorophenyl)methyl]-4-thiophen-2-yl-pyrazolo[5,4-d]pyrimidin-6-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL 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 follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus survival motor neuron protein 1 0.0259 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Schistosoma mansoni serine/threonine-protein kinase 0.0047 0.1043 0.1842
Brugia malayi Thrombospondin type 1 domain containing protein 0.0156 0.5661 0.5661
Echinococcus multilocularis Endonuclease G 0.0043 0.091 0.091
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0042 0.0866 0.0866
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Loa Loa (eye worm) hypothetical protein 0.0072 0.2128 0.2128
Schistosoma mansoni survival motor neuron protein 0.0053 0.1306 0.2307
Onchocerca volvulus 0.0072 0.2128 0.1887
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Schistosoma mansoni hypothetical protein 0.0156 0.5661 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0068 0.1944 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0061 0.1648 0.1648
Leishmania major endonuclease G, putative 0.0043 0.091 0.5
Entamoeba histolytica protein kinase, putative 0.0068 0.1944 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0043 0.091 0.091
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0047 0.1043 1
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0177 0.091
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.2128 0.3759
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Echinococcus multilocularis survival motor neuron protein 1 0.0259 1 1
Echinococcus granulosus nervana 2 0.0042 0.0846 0.0846
Entamoeba histolytica protein kinase, putative 0.0064 0.1768 0.909
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0042 0.0866 0.5
Entamoeba histolytica protein kinase, putative 0.0068 0.1944 1
Echinococcus multilocularis nervana 2 0.0042 0.0846 0.0846
Echinococcus granulosus ectonucleotide 0.0061 0.1648 0.1648
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.2128 0.3759
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Echinococcus granulosus serine threonine protein kinase nrc 0.0042 0.0866 0.0866
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Schistosoma mansoni hypothetical protein 0.0053 0.1306 0.2307
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0156 0.5661 0.5661
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.2128 0.3759
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1306 0.1306
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0042 0.0846 0.0846
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Echinococcus multilocularis ectonucleotide 0.0061 0.1648 0.1648
Trypanosoma cruzi Protein kinase B 0.0047 0.1043 1
Echinococcus multilocularis nervana 2 0.0042 0.0846 0.0846
Entamoeba histolytica protein kinase 2, putative 0.0042 0.0866 0.4453
Onchocerca volvulus 0.0156 0.5661 1
Trypanosoma cruzi endonuclease G, putative 0.0043 0.091 0.2519
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Trypanosoma cruzi endonuclease G, putative 0.0043 0.091 0.2519
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0043 0.091 0.5
Toxoplasma gondii AGC kinase 0.0064 0.1768 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0047 0.1043 0.5363
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.091 0.2519
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Echinococcus granulosus Endonuclease G 0.0043 0.091 0.091
Loa Loa (eye worm) hypothetical protein 0.0072 0.2128 0.2128
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0061 0.1648 0.1648
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Loa Loa (eye worm) hypothetical protein 0.0061 0.1648 0.1648
Echinococcus granulosus serine/threonine protein kinase 0.0047 0.1043 0.1043
Loa Loa (eye worm) hypothetical protein 0.0259 1 1
Brugia malayi Protein kinase domain containing protein 0.0068 0.1944 0.1944
Giardia lamblia Kinase, AGC PKA 0.0042 0.0866 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0047 0.1043 0.1842
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.091 0.2519
Loa Loa (eye worm) AGC/AKT protein kinase 0.0068 0.1944 0.1944
Echinococcus granulosus Glutaredoxin protein 5 0.0042 0.0846 0.0846
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0072 0.2128 0.3759
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0064 0.1768 0.1768
Onchocerca volvulus 0.0072 0.2128 0.1887
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0042 0.0866 0.0866
Brugia malayi p70 ribosomal S6 kinase beta 0.0064 0.1768 0.1768
Echinococcus granulosus nervana 2 0.0042 0.0846 0.0846
Echinococcus multilocularis rac serine:threonine kinase 0.0047 0.1043 0.1043
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0042 0.0866 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.0042 0.0846 0.0846
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1
Schistosoma mansoni endonuclease related 0.0043 0.091 0.1608
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0072 0.2128 0.2128
Loa Loa (eye worm) hypothetical protein 0.0072 0.2128 0.2128
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0042 0.0846 0.0846
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0072 0.2128 0.2128
Entamoeba histolytica PH domain containing protein kinase, putative 0.0047 0.1043 0.5363
Trichomonas vaginalis AGC family protein kinase 0.0068 0.1944 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18411049
Ki (binding) = 9 nM Binding affinity at human adenosine A2A receptor ChEMBL. 18411049
Ki (binding) = 193 nM Binding affinity at human adenosine A1 receptor ChEMBL. 18411049
Ki (binding) = 193 nM Binding affinity at human adenosine A1 receptor ChEMBL. 18411049

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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