Detailed information for compound 1983501

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.558 | Formula: C26H23N5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)C1CCc2c(O1)ccc(c2)Oc1ncc(s1)CNCc1nnc2n1cccc2
  • InChi: 1S/C26H23N5O2S/c1-2-6-18(7-3-1)22-11-9-19-14-20(10-12-23(19)33-22)32-26-28-16-21(34-26)15-27-17-25-30-29-24-8-4-5-13-31(24)25/h1-8,10,12-14,16,22,27H,9,11,15,17H2
  • InChiKey: LBBQSLBCIHYVGJ-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
Schistosoma japonicum ko:K05849 solute carrier family 8 (sodium/calcium exchanger), putative 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
Loa Loa (eye worm) solute carrier family 8 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
Brugia malayi Sodium/calcium exchanger protein 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 Sodium/calcium exchanger 1 precursor, putative Get druggable targets OG5_128658 All targets in OG5_128658
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

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 sodium/calcium exchanger 0.0091 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0021 0.1102 0.1102
Brugia malayi histone deacetylase 3 (HD3) 0.0074 0.7812 1
Brugia malayi Histone deacetylase family protein 0.0021 0.1102 0.1411
Toxoplasma gondii histone deacetylase HDAC2 0.0074 0.7812 1
Loa Loa (eye worm) histone deacetylase 3 0.0074 0.7812 0.7812
Schistosoma mansoni histone deacetylase 0.0074 0.7812 0.7812
Echinococcus multilocularis histone deacetylase 8 0.0021 0.1102 0.1102
Onchocerca volvulus Histone deacetylase 10 homolog 0.0021 0.1102 0.5
Echinococcus multilocularis histone deacetylase 1 0.0074 0.7812 0.7812
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.3506 0.4138
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Loa Loa (eye worm) histone deacetylase 0.0021 0.1102 0.1102
Schistosoma mansoni histone deacetylase hda2 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 6 0.0021 0.1102 0.1102
Giardia lamblia Histone deacetylase 0.0074 0.7812 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.3864 0.3864
Echinococcus multilocularis histone deacetylase 7 0.0021 0.1102 0.1102
Echinococcus multilocularis histone deacetylase 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 6 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 8 0.0021 0.1102 0.1102
Entamoeba histolytica histone deacetylase, putative 0.0074 0.7812 0.5
Brugia malayi Histone deacetylase family protein 0.0021 0.1102 0.1411
Echinococcus multilocularis histone deacetylase 6 0.0021 0.1102 0.1102
Trypanosoma brucei histone deacetylase 1 0.0074 0.7812 1
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.4363 0.4363
Plasmodium falciparum histone deacetylase 1 0.0074 0.7812 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.3864 0.3864
Brugia malayi histone deacetylase 11 0.0021 0.1102 0.1411
Loa Loa (eye worm) hypothetical protein 0.0036 0.3055 0.3055
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0074 0.7812 1
Loa Loa (eye worm) histone deacetylase 1 0.0074 0.7812 0.7812
Brugia malayi Sodium/calcium exchanger protein 0.0036 0.3055 0.391
Loa Loa (eye worm) histone deacetylase 11 0.0021 0.1102 0.1102
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0074 0.7812 1
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.3506 0.4138
Loa Loa (eye worm) hypothetical protein 0.0021 0.1102 0.1102
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.7812 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0074 0.7812 1
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.4363 0.4363
Schistosoma mansoni histone deacetylase 1 2 3 0.0021 0.1102 0.1102
Schistosoma mansoni histone deacetylase 4 5 0.0021 0.1102 0.1102
Loa Loa (eye worm) solute carrier family 8 0.0091 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.3145 0.3145
Toxoplasma gondii histone deacetylase HDAC3 0.0074 0.7812 1
Leishmania major histone deacetylase, putative 0.0074 0.7812 1
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Schistosoma mansoni histone deacetylase 0.0074 0.7812 0.7812
Plasmodium vivax histone deacetylase 1, putative 0.0074 0.7812 1
Echinococcus granulosus histone deacetylase 7 0.0021 0.1102 0.1102
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.3864 0.3864
Brugia malayi histone deacetylase 1 (HD1) 0.0074 0.7812 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0074 0.7812 1
Schistosoma mansoni histone deacetylase hda2 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 6 0.0021 0.1102 0.1102
Echinococcus granulosus histone deacetylase 1 0.0074 0.7812 0.7812
Leishmania major histone deacetylase, putative 0.0074 0.7812 1
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Echinococcus multilocularis histone deacetylase 3 0.0074 0.7812 0.7812
Echinococcus multilocularis histone deacetylase 6 0.0021 0.1102 0.1102
Brugia malayi Histone deacetylase 1 0.0074 0.7812 1
Trichomonas vaginalis histone deacetylase, putative 0.0074 0.7812 1
Echinococcus granulosus histone deacetylase 3 0.0074 0.7812 0.7812
Loa Loa (eye worm) hypothetical protein 0.0074 0.7812 0.7812
Echinococcus multilocularis histone deacetylase 6 0.0021 0.1102 0.1102
Echinococcus multilocularis sodium calcium exchanger 0.0091 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.3864 0.4946
Loa Loa (eye worm) histone deacetylase 7A 0.0021 0.1102 0.1102

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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