Detailed information for compound 1677828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.445 | Formula: C21H27NO2
  • H donors: 1 H acceptors: 1 LogP: 6.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)ccc1C(C)C)Oc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C21H27NO2/c1-14(2)18-12-7-15(3)13-19(18)22-20(23)24-17-10-8-16(9-11-17)21(4,5)6/h7-14H,1-6H3,(H,22,23)
  • InChiKey: NIOHQJNSDDFDMZ-UHFFFAOYSA-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
Rattus norvegicus Transient receptor potential cation channel subfamily M member 8 Starlite/ChEMBL References
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transient receptor potential cation channel Transient receptor potential cation channel subfamily M member 8   1104 aa 1098 aa 25.1 %
Schistosoma mansoni transient receptor potential cation channel subfamily m member Transient receptor potential cation channel subfamily M member 8   1104 aa 1070 aa 24.6 %
Echinococcus multilocularis transient receptor potential cation channel Transient receptor potential cation channel subfamily M member 8   1104 aa 1095 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis ankyrin repeat protein 0.0192 0.968 0.968
Echinococcus granulosus transient receptor potential cation channel 0.0198 0.9985 1
Echinococcus granulosus short transient receptor potential channel 6 0.0006 0.0015 0.0015
Schistosoma mansoni transient receptor potential channel 0.0006 0.0015 0.0016
Echinococcus multilocularis transient receptor potential cation channel 0.0006 0.0015 0.0015
Echinococcus multilocularis short transient receptor potential channel 6 0.0006 0.0015 0.0015
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0192 0.968 1
Brugia malayi olfactory channel protein osm-9 0.0006 0.0015 0.5
Echinococcus granulosus ankyrin repeat protein 0.0192 0.968 0.9695
Echinococcus granulosus transient receptor potential cation channel 0.0006 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0006 0.0015 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.3 uM Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels ChEMBL. 22503249
Efficacy (binding) < 10 % Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels relative to 4 uM ionomycin ChEMBL. 22503249
Efficacy (binding) = 132.1 % Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of intracellular Ca2+ levels relative to 100 uM allyl isothiocyanate ChEMBL. 22503249
IC50 (binding) = 0.7 uM Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 uM icilin-stimulated increase in intracellular Ca2+ levels ChEMBL. 22503249
IC50 (binding) = 0.78 uM Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 uM allyl isothiocyanate-stimulated increase in intracellular Ca2+ levels ChEMBL. 22503249
IC50 (binding) = 0.85 uM Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM menthol-stimulated increase in intracellular Ca2+ levels ChEMBL. 22503249

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

No literature references available for this target.

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