Detailed information for compound 516945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.575 | Formula: C31H27N5O7
  • H donors: 2 H acceptors: 5 LogP: 3.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)c1ncc(c(=O)n1CC(=O)N[C@H](C(=O)c1oc2c(n1)cc(cc2)C(=O)OC)Cc1ccccc1)N
  • InChi: 1S/C31H27N5O7/c1-41-21-10-6-9-19(14-21)28-33-16-22(32)30(39)36(28)17-26(37)34-24(13-18-7-4-3-5-8-18)27(38)29-35-23-15-20(31(40)42-2)11-12-25(23)43-29/h3-12,14-16,24H,13,17,32H2,1-2H3,(H,34,37)/t24-/m0/s1
  • InChiKey: JBVRJKUPBUZDDJ-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 chymase 1, mast cell Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.0375 0.5 0.5
Echinococcus granulosus dolichyl diphosphooligosaccharide protein 0.0375 0.5 0.5
Entamoeba histolytica dolichyl-diphosphooligosaccharide-protein glycotransferase, putative 0.0375 0.5 0.5
Toxoplasma gondii dolichyl-diphosphooligosaccharide--protein glycosyltransferase 0.0375 0.5 0.5
Plasmodium vivax dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.0375 0.5 0.5
Echinococcus multilocularis dolichyl diphosphooligosaccharide protein 0.0375 0.5 0.5
Loa Loa (eye worm) dolichyl-di-phosphooligosaccharide-protein glycotransferase 0.0375 0.5 0.5
Entamoeba histolytica dolichyl-di-phosphooligosaccharide-protein glycotransferase, putative 0.0375 0.5 0.5
Schistosoma mansoni dolichyl-diphosphooligosaccharide-protein glycosyltransferase 0.0375 0.5 0.5
Trichomonas vaginalis dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.0375 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 20 % Oral bioavailability in rat ChEMBL. 18053726
Ki (binding) = 4.8 nM Inhibition of human chymase ChEMBL. 18053726
Ki (binding) = 4.8 nM Inhibition of human chymase ChEMBL. 18053726
Ki (binding) = 940 nM Inhibition of bovine chymotrypsin ChEMBL. 18053726
Selectivity ratio (binding) = 80 Selectivity for human chymase over cathepsin G (unknown origin) ChEMBL. 18053726
Selectivity ratio (binding) = 200 Selectivity for human chymase over bovine chymotrypsin ChEMBL. 18053726

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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