Detailed information for compound 1768944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.443 | Formula: C18H21N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCN(C1C)C(=O)c1csc(n1)Nc1ccc2c(c1)OCO2
  • InChi: 1S/C18H21N3O3S/c1-11-4-3-7-21(12(11)2)17(22)14-9-25-18(20-14)19-13-5-6-15-16(8-13)24-10-23-15/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,20)
  • InChiKey: OIKKWZUQICZOOT-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
Homo sapiens transient receptor potential cation channel, subfamily C, member 3 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily C, member 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_131097 All targets in OG5_131097
Echinococcus granulosus short transient receptor potential channel 6 Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum expressed protein Get druggable targets OG5_131097 All targets in OG5_131097
Echinococcus multilocularis short transient receptor potential channel 6 Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum Short transient receptor potential channel 3, putative Get druggable targets OG5_131097 All targets in OG5_131097
Schistosoma japonicum Short transient receptor potential channel 7, putative Get druggable targets OG5_131097 All targets in OG5_131097

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 6 931 aa 772 aa 32.5 %
Echinococcus granulosus short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 3 921 aa 785 aa 31.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0299 0.6851 0.9727
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0304 0.7044 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.018 0.237 0.5
Mycobacterium ulcerans hypothetical protein 0.018 0.237 0.5
Giardia lamblia Hypothetical protein 0.018 0.237 0.5
Onchocerca volvulus 0.0304 0.7044 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0299 0.6851 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0304 0.7044 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0383 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0304 0.7044 0.7044
Loa Loa (eye worm) hypothetical protein 0.0174 0.2178 0.3092
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0299 0.6851 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0299 0.6851 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0299 0.6851 0.9706
Schistosoma mansoni transient receptor potential channel 0.0116 0.00000011322 0.00000011322
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0304 0.7044 0.7044
Giardia lamblia Hypothetical protein 0.018 0.237 0.5
Loa Loa (eye worm) hypothetical protein 0.0304 0.7044 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.018 0.237 0.5
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0304 0.7044 0.7044
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0304 0.7044 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0304 0.7044 1
Echinococcus granulosus short transient receptor potential channel 6 0.0383 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay ChEMBL. 23886683
IC50 (binding) = 80 nM Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay ChEMBL. 23886683

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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