Detailed information for compound 179365

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.509 | Formula: C21H27NO3S
  • H donors: 1 H acceptors: 2 LogP: 4.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC1/C(=C(/SCC)\O)/C(=NC(=C1C(=O)OCC)c1ccccc1)C
  • InChi: 1S/C21H27NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13,16,24H,5-7,11H2,1-4H3/b21-17+
  • InChiKey: DQAPCAIOIAMAQE-HEHNFIMWSA-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
Rattus norvegicus Vanilloid 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0004 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0004 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0004 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0004 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5
Onchocerca volvulus 0.0004 0 0.5
Toxoplasma gondii hypothetical protein 0.0004 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0004 0 0.5
Toxoplasma gondii hypothetical protein 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0004 1 1
Leishmania major hypothetical protein, conserved 0.0004 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0004 0 0.5
Leishmania major hypothetical protein, unknown function 0.0004 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0004 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0004 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0004 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0004 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0004 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0004 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0004 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0004 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to rat adenosine A3 receptor ChEMBL. 18809334
EC50 (functional) = 17 uM Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter ChEMBL. 18809334
EC50 (functional) = 22.4 uM Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter ChEMBL. 18809334
Emax (functional) = 318 % Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter relative to capsaicin alone ChEMBL. 18809334
Emax (functional) = 364 % Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx at 100 uM by microplate liquid scintillation counter relative to capsaicin alone ChEMBL. 18809334
Inhibition (binding) = 2.17 % Binding affinity towards adenosine A3 receptor by measuring its ability to displace [125I]-AB-MECA binding to membranes prepared from HEK-293 cells ChEMBL. 9703464
Inhibition (binding) = 2.17 % Binding affinity towards adenosine A3 receptor by measuring its ability to displace [125I]-AB-MECA binding to membranes prepared from HEK-293 cells ChEMBL. 9703464
Inhibition (binding) = 3.1 % Binding affinity towards adenosine A3 receptor by [125I]-AB-MECA displacement. ChEMBL. 9703464
Inhibition (binding) = 3.1 % Binding affinity towards adenosine A3 receptor by [125I]-AB-MECA displacement. ChEMBL. 9703464
Inhibition (binding) = 29 % Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M ChEMBL. 9703464
Inhibition (binding) = 29 % Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes at 10e-4 M ChEMBL. 9703464
Inhibition (binding) = 48 % Binding affinity towards adenosine A1 receptor by measuring its ability to displace [3H]-R-PIA in rat brain membranes at a concentration of 10e-4 M ChEMBL. 9703464
Inhibition (binding) = 48 % Binding affinity towards adenosine A1 receptor by measuring its ability to displace [3H]-R-PIA in rat brain membranes at a concentration of 10e-4 M ChEMBL. 9703464
Ki (binding) = 2.17 uM Binding affinity to human adenosine A3 receptor ChEMBL. 18809334
Ratio (binding) > 20 Selectivity for binding affinity towards A1 adenosine receptor in rat brain membrane and human A3 receptor expressed in HEK cells ChEMBL. 9703464

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

2 literature references were collected for this gene.

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