Detailed information for compound 1722572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.461 | Formula: C25H19F2N7O
  • H donors: 2 H acceptors: 5 LogP: 4.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc(nc2c1nnn2Cc1ccccc1F)c1ccc(cc1)C)Nc1ccc(cc1)F
  • InChi: 1S/C25H19F2N7O/c1-15-6-8-16(9-7-15)22-29-23(31-25(35)28-19-12-10-18(26)11-13-19)21-24(30-22)34(33-32-21)14-17-4-2-3-5-20(17)27/h2-13H,14H2,1H3,(H2,28,29,30,31,35)
  • InChiKey: XMKOEROSRMQYPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 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
Trypanosoma cruzi extracellular receptor, putative 0.0716 0.0732 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0716 0.0732 0.0728
Echinococcus granulosus metabotropic glutamate receptor 2 0.6382 0.6794 0.6792
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Loa Loa (eye worm) glutamate receptor 0.7618 0.8117 0.8117
Loa Loa (eye worm) hypothetical protein 0.1953 0.2055 0.2055
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0716 0.0732 0.0728
Schistosoma mansoni tyrosine kinase 0.0716 0.0732 0.0784
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0716 0.0732 0.0896
Echinococcus granulosus atrial natriuretic peptide receptor 0.0716 0.0732 0.0728
Loa Loa (eye worm) hypothetical protein 0.1236 0.1289 0.1289
Leishmania major extracellular receptor, putative 0.0716 0.0732 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.6902 0.735 0.9055
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0716 0.0732 0.0728
Echinococcus multilocularis nmda type glutamate receptor 0.0716 0.0732 0.0728
Echinococcus multilocularis receptor type guanylyl cyclase 0.0716 0.0732 0.0728
Entamoeba histolytica hypothetical protein 0.0716 0.0732 0.5
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Loa Loa (eye worm) glutamate receptor 0.2997 0.3172 0.3172
Onchocerca volvulus Poor gastrulation protein homolog 0.1236 0.1289 1
Schistosoma mansoni metabotropic glutamate receptor 0.6382 0.6794 0.7355
Loa Loa (eye worm) RGC/RGC protein kinase 0.0716 0.0732 0.0732
Echinococcus granulosus glutamate receptor 2 0.0716 0.0732 0.0728
Schistosoma mansoni protein kinase 0.0716 0.0732 0.0784
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0003 0.5
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0716 0.0732 0.0732
Brugia malayi hypothetical protein 0.0716 0.0732 0.0896
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Brugia malayi Metabotropic glutamate receptor precursor. 0.7618 0.8117 1
Brugia malayi metabotropic GABA-B receptor subtype 2 0.1236 0.1289 0.1583
Brugia malayi Receptor family ligand binding region containing protein 0.1953 0.2055 0.2527
Schistosoma mansoni glutamate receptor NMDA 0.0716 0.0732 0.0784
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.1236 0.1289 1
Schistosoma mansoni tyrosine kinase 0.0716 0.0732 0.0784
Echinococcus granulosus nmda type glutamate receptor 0.0716 0.0732 0.0728
Brugia malayi metabotropic glutamate receptor type 2 0.3713 0.3939 0.4849
Brugia malayi Guanylyl cyclase protein 23 0.0716 0.0732 0.0896
Echinococcus multilocularis GPCR, family 3, C terminal 0.1236 0.1289 0.1284
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0716 0.0732 0.0728
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0716 0.0732 0.0728
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0716 0.0732 0.0728
Schistosoma mansoni hypothetical protein 0.1236 0.1289 0.1388
Echinococcus granulosus GPCR family 3 C terminal 0.1236 0.1289 0.1284
Echinococcus granulosus tyrosine kinase 0.0716 0.0732 0.0728
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0716 0.0732 0.0728
Schistosoma mansoni metabotropic glutamate receptor 0.3713 0.3939 0.426
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Loa Loa (eye worm) RGC/RGC protein kinase 0.0716 0.0732 0.0732
Echinococcus multilocularis tyrosine kinase 0.0716 0.0732 0.0728
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.8662 0.9234 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.6382 0.6794 0.6792
Loa Loa (eye worm) RGC/RGC protein kinase 0.0716 0.0732 0.0732
Echinococcus granulosus receptor type guanylyl cyclase 0.0716 0.0732 0.0728
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0716 0.0732 0.0732
Brugia malayi Receptor family ligand binding region containing protein 0.0716 0.0732 0.0896
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.1953 0.2055 0.2055
Echinococcus granulosus glutamate receptor 2 0.0716 0.0732 0.0728
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.1953 0.2055 0.2055
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0716 0.0732 0.0728
Echinococcus multilocularis glutamate receptor 2 0.0716 0.0732 0.0728
Echinococcus multilocularis glutamate receptor 2 0.0716 0.0732 0.0728
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0005 0.0005
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0716 0.0732 0.0728

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 148 nM Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter ChEMBL. 22468757
Ki (binding) = 6 nM Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter ChEMBL. 22468757
Ki (binding) = 430 nM Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter ChEMBL. 22468757
Ki (binding) = 8050 nM Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter ChEMBL. 22468757

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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