Detailed information for compound 1657019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.435 | Formula: C28H24Cl2N6O3
  • H donors: 4 H acceptors: 6 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)n1cnc2c1nc(C#Cc1ccccc1Cl)nc2NCc1cccc(c1)Cl
  • InChi: 1S/C28H24Cl2N6O3/c1-31-27(39)28-12-18(28)22(23(37)24(28)38)36-14-33-21-25(32-13-15-5-4-7-17(29)11-15)34-20(35-26(21)36)10-9-16-6-2-3-8-19(16)30/h2-8,11,14,18,22-24,37-38H,12-13H2,1H3,(H,31,39)(H,32,34,35)/t18-,22-,23+,24+,28+/m1/s1
  • InChiKey: CYJIIKWKVVDPGM-JIGPFOKVSA-N  

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 A3 receptor Starlite/ChEMBL References
Mus musculus 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0263 0 0.5
Leishmania major hypothetical protein, unknown function 0.0263 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0263 0.9973 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0263 0.9973 0.9973
Toxoplasma gondii transporter, cation channel family protein 0.0263 0 0.5
Onchocerca volvulus 0.0263 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0263 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0263 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0263 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0263 0.0027 0.0027
Echinococcus multilocularis transient receptor potential cation channel 0.0263 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0263 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0263 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0263 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.0027 0.0027
Echinococcus granulosus transient receptor potential cation channel 0.0263 0.0027 0.0027
Toxoplasma gondii hypothetical protein 0.0263 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0263 0.9973 0.9973
Echinococcus multilocularis transient receptor potential cation channel 0.0263 0.0027 0.0027
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0263 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0263 0.0027 0.0027
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0263 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0263 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0263 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0263 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0263 0 0.5
Leishmania major hypothetical protein, conserved 0.0263 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0263 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0263 0.0027 0.0027
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0263 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0263 0.0027 0.0027
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0263 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 103 % Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production at 10 uM incubated for 30 mins prior to forskolin-stimulation measured after 15 mins by enzyme immunoassay relative to NECA ChEMBL. 22559880
Inhibition (binding) = 19 % Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 22559880
Inhibition (binding) = 19 % Displacement of [3H]I-AB-MECA from mouse adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 22559880
Inhibition (binding) = 51 % Displacement of [3H]CGS21680 from mouse adenosine A1 receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 22559880
Inhibition (binding) = 52 % Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells at 10 uM after 60 mins by liquid scintillation counting ChEMBL. 22559880
Ki (binding) = 1.92 nM Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting ChEMBL. 22559880
Ki (binding) = 2.64 nM Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting ChEMBL. 22559880

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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