Detailed information for compound 74928

Basic information

Technical information
  • TDR Targets ID: 74928
  • Name: 2-(2-cyclopentylethynyl)-8-(3-fluorophenyl)-9 -methylpurin-6-amine
  • MW: 335.378 | Formula: C19H18FN5
  • H donors: 1 H acceptors: 3 LogP: 3.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1nc2c(n1C)nc(nc2N)C#CC1CCCC1
  • InChi: 1S/C19H18FN5/c1-25-18(13-7-4-8-14(20)11-13)24-16-17(21)22-15(23-19(16)25)10-9-12-5-2-3-6-12/h4,7-8,11-12H,2-3,5-6H2,1H3,(H2,21,22,23)
  • InChiKey: JZGOLBTTWAAMMN-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(2-cyclopentylethynyl)-8-(3-fluorophenyl)-9-methyl-purin-6-amine
  • 2-(2-cyclopentylethynyl)-8-(3-fluorophenyl)-9-methyl-6-purinamine
  • [2-(2-cyclopentylethynyl)-8-(3-fluorophenyl)-9-methyl-purin-6-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A2b 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
Echinococcus multilocularis neuropeptide receptor Adenosine A2b receptor   332 aa 320 aa 24.1 %
Brugia malayi putative neuropeptide receptor NPR1 Adenosine A2b receptor   332 aa 314 aa 23.2 %
Loa Loa (eye worm) hypothetical protein Adenosine A2b receptor   332 aa 332 aa 26.5 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2b receptor   332 aa 311 aa 23.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A2b receptor   332 aa 316 aa 21.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2b receptor   332 aa 361 aa 27.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A2b receptor   332 aa 332 aa 21.7 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 361 aa 29.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2b receptor   332 aa 323 aa 27.2 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A2b receptor   332 aa 324 aa 22.2 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A2b receptor   332 aa 292 aa 21.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2b receptor   332 aa 359 aa 26.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Adenosine A2b receptor   332 aa 291 aa 23.0 %
Schistosoma japonicum Rhodopsin, putative Adenosine A2b receptor   332 aa 333 aa 23.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Adenosine A2b receptor   332 aa 280 aa 26.1 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Adenosine A2b receptor   332 aa 276 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2b receptor   332 aa 345 aa 28.1 %
Brugia malayi follicle stimulating hormone receptor Adenosine A2b receptor   332 aa 287 aa 21.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Adenosine A2b receptor   332 aa 347 aa 21.0 %
Onchocerca volvulus Phospholipase d-related homolog Adenosine A2b receptor   332 aa 331 aa 23.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Adenosine A2b receptor   332 aa 334 aa 26.0 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 293 aa 21.8 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 302 aa 24.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A2b receptor   332 aa 348 aa 23.0 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 273 aa 20.5 %
Schistosoma mansoni neuropeptide receptor Adenosine A2b receptor   332 aa 270 aa 25.6 %
Echinococcus granulosus allatostatin A receptor Adenosine A2b receptor   332 aa 311 aa 22.8 %
Loa Loa (eye worm) hypothetical protein Adenosine A2b receptor   332 aa 319 aa 22.3 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 311 aa 24.8 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 304 aa 22.0 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Adenosine A2b receptor   332 aa 345 aa 21.7 %
Echinococcus multilocularis orexin receptor type 2 Adenosine A2b receptor   332 aa 294 aa 25.2 %
Echinococcus multilocularis tachykinin peptides receptor 99D Adenosine A2b receptor   332 aa 311 aa 26.0 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 311 aa 23.5 %
Schistosoma mansoni adenoreceptor Adenosine A2b receptor   332 aa 323 aa 25.1 %
Echinococcus granulosus neuropeptide receptor Adenosine A2b receptor   332 aa 320 aa 23.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Adenosine A2b receptor   332 aa 346 aa 20.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A2b receptor   332 aa 315 aa 27.0 %
Onchocerca volvulus Adenosine A2b receptor   332 aa 313 aa 24.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum conserved protein, unknown function 0.0015 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0015 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1813 0.2107
Entamoeba histolytica hypothetical protein 0.0043 0.1813 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.01 0.5479 0.6369
Plasmodium falciparum cysteine repeat modular protein 2 0.0015 0 0.5
Brugia malayi hypothetical protein 0.0043 0.1813 0.3308
Onchocerca volvulus 0.0078 0.4102 0.5416
Brugia malayi bZIP transcription factor family protein 0.01 0.5479 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1813 0.2364
Toxoplasma gondii GCC2 and GCC3 domain-containing protein 0.0015 0 0.5
Brugia malayi ephrin receptor 1 precursor 0.0064 0.3168 0.5783
Plasmodium falciparum cysteine repeat modular protein 1 0.0015 0 0.5
Schistosoma mansoni jun-related protein 0.0081 0.4277 0.5579
Toxoplasma gondii kringle domain-containing protein 0.0015 0 0.5
Echinococcus multilocularis jun protein 0.01 0.5479 0.6369
Loa Loa (eye worm) hypothetical protein 0.0132 0.7573 0.7573
Echinococcus multilocularis ephrin type A receptor 4 A 0.0148 0.8603 1
Echinococcus granulosus jun protein 0.01 0.5479 0.6369
Plasmodium falciparum cysteine repeat modular protein 3 0.0015 0 0.5
Giardia lamblia Hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.3395 0.3395
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.01 0.5479 0.6369
Brugia malayi hypothetical protein 0.0078 0.4102 0.7486
Schistosoma mansoni hypothetical protein 0.0081 0.4277 0.5579
Plasmodium vivax hypothetical protein, conserved 0.0015 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1813 1
Entamoeba histolytica hypothetical protein 0.0043 0.1813 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.5303 0.5303
Giardia lamblia CEGP1 protein 0.0015 0 0.5
Onchocerca volvulus 0.0132 0.7573 1
Toxoplasma gondii hypothetical protein 0.0015 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1813 0.2107
Entamoeba histolytica hypothetical protein 0.0043 0.1813 1
Schistosoma mansoni hypothetical protein 0.0043 0.1813 0.2364
Plasmodium vivax cysteine repeat modular protein 3, putative 0.0015 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0015 0 0.5
Schistosoma mansoni ephrin receptor 0.0134 0.7667 1
Echinococcus granulosus ephrin type A receptor 4 A 0.0148 0.8603 1
Plasmodium vivax cysteine repeat modular protein 2, putative 0.0015 0 0.5
Plasmodium falciparum cysteine repeat modular protein 4 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.72 uM Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes ChEMBL. 11170626
IC50 (functional) = 0.72 uM Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes ChEMBL. 11170626

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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