Detailed information for compound 48516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.59 | Formula: C26H37N3O4
  • H donors: 3 H acceptors: 4 LogP: 4.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(n1)ccc(c2)OCCCNC(=O)N([C@H]1CCCC[C@@H]1O)C1CCCCCC1
  • InChi: 1S/C26H37N3O4/c30-24-11-6-5-10-23(24)29(20-8-3-1-2-4-9-20)26(32)27-16-7-17-33-21-13-14-22-19(18-21)12-15-25(31)28-22/h12-15,18,20,23-24,30H,1-11,16-17H2,(H,27,32)(H,28,31)/t23-,24-/m0/s1
  • InChiKey: YKBUTXSEFLSQOY-ZEQRLZLVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei thymidine kinase 0.0244 0.3625 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0099 0 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.3625 0.5
Schistosoma mansoni hypothetical protein 0.0123 0.0597 0.0597
Schistosoma mansoni hypothetical protein 0.0166 0.1663 0.1663
Echinococcus granulosus solute carrier family 28 0.0336 0.5926 0.5668
Schistosoma mansoni thyroid hormone receptor 0.0133 0.0845 0.0845
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0336 0.5926 0.5668
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0219 0.3001 0.2557
Echinococcus granulosus geminin 0.0166 0.1663 0.1134
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.3625 1
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0336 0.5926 0.5668
Echinococcus granulosus glycogen phosphorylase 0.0229 0.3261 0.2833
Echinococcus granulosus thymidine kinase 0.0498 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.0229 0.3261 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0229 0.3261 0.8996
Schistosoma mansoni hypothetical protein 0.0166 0.1663 0.1663
Schistosoma mansoni thymidine kinase 0.0498 1 1
Echinococcus multilocularis solute carrier family 28 0.0336 0.5926 0.5668
Echinococcus multilocularis transfer RNA-Ile 0.0498 1 1
Entamoeba histolytica thymidine kinase, putative 0.0244 0.3625 1
Echinococcus multilocularis thymidine kinase 0.0498 1 1
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.3625 0.5
Schistosoma mansoni glycogen phosphorylase 0.0229 0.3261 0.3261
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.3625 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0229 0.3261 0.8996
Giardia lamblia Deoxynucleoside kinase 0.0368 0.6728 1
Echinococcus multilocularis geminin 0.0166 0.1663 0.1134
Echinococcus granulosus glycogen phosphorylase 0.0229 0.3261 0.2833
Echinococcus granulosus Glycosyl transferase family 35 0.0229 0.3261 0.2833
Brugia malayi carbohydrate phosphorylase 0.0229 0.3261 0.5
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0498 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0229 0.3261 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0229 0.3261 0.2833
Echinococcus multilocularis glycogen phosphorylase 0.0229 0.3261 0.2833
Schistosoma mansoni glycogen phosphorylase 0.0229 0.3261 0.3261
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0099 0 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.3625 1
Giardia lamblia Thymidine kinase 0.0244 0.3625 0.1049
Schistosoma mansoni thyroid hormone receptor 0.0133 0.0845 0.0845
Onchocerca volvulus Glycogen phosphorylase homolog 0.0229 0.3261 0.5
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0336 0.5926 0.5668
Echinococcus multilocularis Glycosyl transferase, family 35 0.0229 0.3261 0.2833
Echinococcus multilocularis thymidine kinase 0.0498 1 1
Leishmania major thymidine kinase, putative 0.0244 0.3625 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.0845 0.0263

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.03 uM In vitro inhibitory activity against collagen induced rabbit platelet aggregation ChEMBL. 9873372
IC50 (functional) = 0.12 uM In vitro inhibitory activity against Adenosine diphosphate(ADP) induced rabbit platelet aggregation ChEMBL. 9873372
Inhibition (functional) = 11 % In vivo anti-hyperplastic activity was evaluated by the inhibition of balloon injury model in rats at a dose of 30 mg/kg (p.o.) ChEMBL. 9873372
Inhibition (functional) = 69 % In vivo anti-thrombotic activity was evaluated by the inhibition of pulmonary thromboembolism model in mice at a dose of 30 mg/kg (p.o.) ChEMBL. 9873372
Inhibition (functional) = 69 % In vivo anti-thrombotic activity was evaluated by the inhibition of pulmonary thromboembolism model in mice at a dose of 30 mg/kg (p.o.) ChEMBL. 9873372

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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