Detailed information for compound 2004621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.515 | Formula: C21H28FNO4S
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)NC(=O)c1cc(C2CC2)c(cc1F)OCC1CCC2(CC1)CC2
  • InChi: 1S/C21H28FNO4S/c1-2-28(25,26)23-20(24)17-11-16(15-3-4-15)19(12-18(17)22)27-13-14-5-7-21(8-6-14)9-10-21/h11-12,14-15H,2-10,13H2,1H3,(H,23,24)
  • InChiKey: HEUVLYHJGIMASW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
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
Schistosoma mansoni kinesin eg-5 0.0084 0.0739 0.0858
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0 0.5
Entamoeba histolytica kinesin, putative 0.0084 0.0739 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0 0.5
Echinococcus multilocularis sodium channel protein 0.0045 0.0102 0.0102
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.0102 0.0102
Echinococcus granulosus sodium channel protein 0.0045 0.0102 0.0102
Echinococcus multilocularis kinesin family 1 0.0646 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0084 0.0739 1
Plasmodium falciparum kinesin-5 0.0084 0.0739 0.5
Giardia lamblia Kinesin-5 0.0084 0.0739 0.5
Plasmodium vivax kinesin-5 0.0084 0.0739 0.5
Schistosoma mansoni hypothetical protein 0.0562 0.8617 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0 0.5
Brugia malayi Kinesin motor domain containing protein 0.0084 0.0739 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.0102 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0084 0.0739 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM BindingDB_Patents: Radioligand Binding Assay. Radioligand Binding Studies: Saturation experiments. A representative compound of formula (I) was tritiated. Three tritiums were incorporated in place of methyl hydrogens to generate [3H]compound. Binding of this radioligand was preformed in 5 mL borosilicate glass test tubes at room temperature. Binding was initiated by adding membranes to increasing concentrations of [3H]compound in 100 mM NaCl, 20 mM Tris HCl, pH 7.4 buffer containing 0.01% w/v bovine serum albumin (BSA) for 18 h. Non-specific binding was determined in the presence of 1 uM unlabelled compound. After 18 h, the reactants were filtered through GF/C glass fiber filters presoaked in 0.5% w/v polyethylene imine. Filters were washed with 15 mL ice cold 100 mM NaCl, 20 mM Tris HCl, pH7.4 buffer containing 0.25% BSA to separate bound from free ligand. [3H]compound bound to filters was quantified by liquid scintillation counting.Competitive binding experiments. ChEMBL. No reference
IC50 (binding) = 23 nM BindingDB_Patents: Electrophysiological Assay. Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (NaV's), and allows the determination of the time- and voltage-dependence of block which has been interpreted as differential binding to the resting, open, and inactivated states of the sodium channel (Hille, B., Journal of General Physiology (1977), 69: 497-515).The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel alpha -subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37 C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.