Detailed information for compound 1983500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.549 | Formula: C25H24N4O2S
  • H donors: 2 H acceptors: 2 LogP: 4.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nccc(c1)CNCc1cnc(s1)Oc1ccc2c(c1)CCC(O2)c1ccccc1
  • InChi: 1S/C25H24N4O2S/c26-24-12-17(10-11-28-24)14-27-15-21-16-29-25(32-21)30-20-7-9-23-19(13-20)6-8-22(31-23)18-4-2-1-3-5-18/h1-5,7,9-13,16,22,27H,6,8,14-15H2,(H2,26,28)
  • InChiKey: WPPUPPALBIUCLM-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 solute carrier family 8 (sodium/calcium exchanger), member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium calcium exchanger Get druggable targets OG5_128658 All targets in OG5_128658
Echinococcus granulosus sodium calcium exchanger Get druggable targets OG5_128658 All targets in OG5_128658
Schistosoma japonicum IPR003644,Na-Ca exchanger/integrin-beta4,domain-containing Get druggable targets OG5_128658 All targets in OG5_128658
Schistosoma mansoni sodium/calcium exchanger Get druggable targets OG5_128658 All targets in OG5_128658
Schistosoma japonicum ko:K05849 solute carrier family 8 (sodium/calcium exchanger), putative Get druggable targets OG5_128658 All targets in OG5_128658
Brugia malayi Sodium/calcium exchanger protein Get druggable targets OG5_128658 All targets in OG5_128658
Loa Loa (eye worm) solute carrier family 8 Get druggable targets OG5_128658 All targets in OG5_128658
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128658 All targets in OG5_128658
Schistosoma japonicum Sodium/calcium exchanger 1 precursor, putative Get druggable targets OG5_128658 All targets in OG5_128658

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
Brugia malayi Histone deacetylase family protein 0.0035 0.2212 0.2212
Echinococcus granulosus histone deacetylase 8 0.0035 0.2212 0.2212
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0035 0.2199 0.2199
Loa Loa (eye worm) histone deacetylase 11 0.0035 0.2212 0.2212
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0035 0.2199 0.2199
Entamoeba histolytica histone deacetylase, putative 0.0122 1 0.5
Loa Loa (eye worm) solute carrier family 8 0.0091 0.7219 0.7219
Schistosoma mansoni histone deacetylase 1 2 3 0.0035 0.2212 0.2212
Toxoplasma gondii histone deacetylase HDAC2 0.0122 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0122 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0035 0.2212 0.2212
Brugia malayi Histone deacetylase 1 0.0122 1 1
Echinococcus multilocularis histone deacetylase 8 0.0035 0.2212 0.2212
Loa Loa (eye worm) histone deacetylase 1 0.0122 1 1
Echinococcus multilocularis histone deacetylase 1 0.0122 1 1
Echinococcus granulosus histone deacetylase 3 0.0122 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.179 0.179
Loa Loa (eye worm) hypothetical protein 0.0035 0.2212 0.2212
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0122 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0035 0.2212 0.2212
Schistosoma mansoni histone deacetylase hda2 0.0035 0.2212 0.2212
Loa Loa (eye worm) hypothetical protein 0.0036 0.235 0.235
Leishmania major histone deacetylase, putative 0.0122 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0122 1 1
Echinococcus multilocularis histone deacetylase 6 0.0035 0.2212 0.2212
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.1995 0.1543
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Echinococcus granulosus histone deacetylase 1 0.0122 1 1
Echinococcus granulosus histone deacetylase 6 0.0035 0.2212 0.2212
Echinococcus multilocularis histone deacetylase 7 0.0035 0.2212 0.2212
Schistosoma mansoni histone deacetylase 4 5 0.0035 0.2212 0.2212
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Brugia malayi Histone deacetylase family protein 0.0035 0.2212 0.2212
Echinococcus granulosus histone deacetylase 6 0.0035 0.2212 0.2212
Schistosoma mansoni histone deacetylase hda2 0.0035 0.2212 0.2212
Echinococcus multilocularis sodium calcium exchanger 0.0091 0.7219 0.7219
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.2483 0.2483
Plasmodium falciparum histone deacetylase 1 0.0122 1 1
Echinococcus multilocularis histone deacetylase 0.0035 0.2212 0.2212
Echinococcus granulosus histone deacetylase 0.0035 0.2212 0.2212
Trypanosoma cruzi histone deacetylase 1, putative 0.0122 1 1
Giardia lamblia Histone deacetylase 0.0122 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0122 1 1
Schistosoma mansoni sodium/calcium exchanger 0.0091 0.7219 0.7219
Brugia malayi Sodium/calcium exchanger protein 0.0036 0.235 0.235
Schistosoma mansoni histone deacetylase 0.0122 1 1
Echinococcus multilocularis histone deacetylase 6 0.0035 0.2212 0.2212
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0035 0.2199 0.2199
Echinococcus granulosus histone deacetylase 7 0.0035 0.2212 0.2212
Schistosoma mansoni voltage-gated potassium channel 0.0038 0.2483 0.2483
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0122 1 1
Echinococcus granulosus sodium calcium exchanger 0.0091 0.7219 0.7219
Loa Loa (eye worm) histone deacetylase 3 0.0122 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0035 0.2199 0.2199
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0122 1 1
Schistosoma mansoni histone deacetylase 0.0122 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0035 0.2212 0.5
Echinococcus multilocularis histone deacetylase 6 0.0035 0.2212 0.2212
Trypanosoma cruzi histone deacetylase 1, putative 0.0122 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0122 1 1
Echinococcus multilocularis histone deacetylase 3 0.0122 1 1
Leishmania major histone deacetylase, putative 0.0122 1 1
Brugia malayi histone deacetylase 11 0.0035 0.2212 0.2212
Echinococcus granulosus histone deacetylase 6 0.0035 0.2212 0.2212
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.1995 0.1543
Trypanosoma brucei histone deacetylase 1 0.0122 1 1
Loa Loa (eye worm) histone deacetylase 0.0035 0.2212 0.2212

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM BindingDB_Patents: Reverse Mode Assay. The assay is based on the monitoring of intracellular Ca2+concentrations using the calcium-sensitive dye Fluo-4. CHO cells expressing NCX1 were loaded with the dye by means of the acetoxymethyl ester Fluo-4 AM (Invitrogen, F14202), which is cleaved intracellularly by esterase activity to yield the charged species of free Fluo-4. After an preincubation period with the test compound, Gramicidine (Sigma, G5002) was added. Gramicidine is an ionophor for Na+ions mediating an increase of intracellular Na+ions. Consequently, intracellular Na+ions are exchanged against extracellular Ca2+ions (Ca2+influx, reverse mode). The intracellular elevation of Ca2+ ions was detected by measuring the fluorescence of Fluo-4 at a wavelength of 520 nm by a FLIPR device.Briefly, for the reverse mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (1x Nut Mix F12 (Ham) (Gibco, 21765-029); 10% (v/v) fetal calf serum. 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.

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