Detailed information for compound 1996257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.633 | Formula: C30H28N4O4S
  • H donors: 1 H acceptors: 4 LogP: 5.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cnc(s1)Oc1ccc2c(c1)CC[C@H](O2)c1ccccc1)NC(=O)c1ccnc(c1)N1CCCCC1
  • InChi: 1S/C30H28N4O4S/c35-28(22-13-14-31-27(18-22)34-15-5-2-6-16-34)33-29(36)26-19-32-30(39-26)37-23-10-12-25-21(17-23)9-11-24(38-25)20-7-3-1-4-8-20/h1,3-4,7-8,10,12-14,17-19,24H,2,5-6,9,11,15-16H2,(H,33,35,36)/t24-/m0/s1
  • InChiKey: YQQWTBNBPOCFTN-DEOSSOPVSA-N  


Substructure search Similarity search

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 IPR003644,Na-Ca exchanger/integrin-beta4,domain-containing 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
Schistosoma japonicum ko:K05849 solute carrier family 8 (sodium/calcium exchanger), putative 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
Loa Loa (eye worm) solute carrier family 8 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
Brugia malayi Sodium/calcium exchanger protein 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
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
Echinococcus granulosus choline:ethanolamine kinase 0.0145 1 1
Schistosoma mansoni sodium/calcium exchanger 0.0091 0.503 0.5
Echinococcus multilocularis choline:ethanolamine kinase 0.0145 1 1
Loa Loa (eye worm) solute carrier family 8 0.0091 0.503 0.503
Loa Loa (eye worm) choline/ethanolamine kinase 0.0145 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0145 1 0.5
Plasmodium vivax choline kinase, putative 0.0145 1 0.5
Plasmodium falciparum choline kinase 0.0145 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9800 nM BindingDB_Patents: Forward Mode Assay. The assay is based on the monitoring of intracellular Ca2+concentrations using the PBX Calcium Assay Kit from BD (Becton, Dickinson and Company) with calcium indicator dye 51-9000177BKa (BD, 640177), CHO cells expressing NCX1 were loaded with the dye, and after a preincubation period with the test compound, lonomycin (Calbiochem, 407950) was added. Ionomycin is an ionophor for Ca2+ions mediating an increase of intracellular Ca2+ions. Consequently, intracellular Ca2+ions are exchanged against extracellular Na+ions (Ca2+efflux, forward mode). The decrease of intracellular Ca2+ions was detected by measuring the fluorescence of the calcium indicator dye at a wavelength of 520 nm by a FLIPR device.Briefly, similarly as for the reverse mode, for the forward mode transport assay 18000 cells per well were seeded into a 96 well microplate (Corning COSTAR 3904) and incubated overnight in culture medium (cf. above). A total volume of 100 ul medium per well was used. 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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