Detailed information for compound 90729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.57 | Formula: C21H27NO10S2
  • H donors: 0 H acceptors: 7 LogP: 2.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1N2C(=O)[C@@H]([C@H]2S(=O)(=O)C1(C)C)OS(=O)(=O)c1ccc(cc1)C)OCOC(=O)C(C)(C)C
  • InChi: 1S/C21H27NO10S2/c1-12-7-9-13(10-8-12)34(28,29)32-14-16(23)22-15(21(5,6)33(26,27)17(14)22)18(24)30-11-31-19(25)20(2,3)4/h7-10,14-15,17H,11H2,1-6H3/t14-,15-,17+/m0/s1
  • InChiKey: NEQGXTDPLDHZMS-YQQAZPJKSA-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
Sus scrofa Elastase 2A Starlite/ChEMBL No 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
Schistosoma japonicum Enteropeptidase, putative Elastase 2A   269 aa 271 aa 29.2 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Elastase 2A   269 aa 265 aa 33.6 %
Echinococcus granulosus transmembrane protease serine 3 Elastase 2A   269 aa 236 aa 31.8 %
Drosophila melanogaster Jonah 99Ci Elastase 2A   269 aa 240 aa 30.4 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Elastase 2A   269 aa 272 aa 31.6 %
Drosophila melanogaster Spatzle-Processing Enzyme Elastase 2A   269 aa 265 aa 30.9 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Elastase 2A   269 aa 255 aa 31.4 %
Echinococcus multilocularis Mastin Elastase 2A   269 aa 305 aa 29.2 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Elastase 2A   269 aa 241 aa 22.0 %
Echinococcus granulosus glycoprotein Antigen 5 Elastase 2A   269 aa 312 aa 25.6 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Elastase 2A   269 aa 259 aa 30.5 %
Loa Loa (eye worm) hypothetical protein Elastase 2A   269 aa 258 aa 25.6 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Elastase 2A   269 aa 314 aa 27.1 %
Brugia malayi hypothetical protein Elastase 2A   269 aa 234 aa 23.5 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 243 aa 24.7 %
Echinococcus multilocularis enteropeptidase Elastase 2A   269 aa 287 aa 26.8 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 259 aa 32.0 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Elastase 2A   269 aa 272 aa 30.5 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Elastase 2A   269 aa 241 aa 28.6 %
Echinococcus multilocularis transmembrane protease serine 3 Elastase 2A   269 aa 236 aa 32.6 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Elastase 2A   269 aa 222 aa 25.2 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Elastase 2A   269 aa 264 aa 28.8 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Elastase 2A   269 aa 244 aa 33.6 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 231 aa 23.8 %
Onchocerca volvulus Elastase 2A   269 aa 260 aa 26.5 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Elastase 2A   269 aa 275 aa 32.0 %
Onchocerca volvulus Elastase 2A   269 aa 237 aa 26.2 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 247 aa 36.0 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Elastase 2A   269 aa 314 aa 24.8 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 314 aa 27.1 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Elastase 2A   269 aa 265 aa 30.9 %
Echinococcus multilocularis glycoprotein Antigen 5 Elastase 2A   269 aa 310 aa 26.5 %
Onchocerca volvulus Elastase 2A   269 aa 257 aa 27.2 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Elastase 2A   269 aa 248 aa 34.7 %
Echinococcus granulosus enteropeptidase Elastase 2A   269 aa 287 aa 27.2 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Elastase 2A   269 aa 254 aa 29.9 %
Onchocerca volvulus Elastase 2A   269 aa 242 aa 23.6 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 257 aa 23.7 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Elastase 2A   269 aa 254 aa 29.9 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Elastase 2A   269 aa 248 aa 34.3 %
Echinococcus granulosus Mastin Elastase 2A   269 aa 308 aa 27.6 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 317 aa 27.1 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Elastase 2A   269 aa 306 aa 28.1 %
Drosophila melanogaster Jonah 65Aiii Elastase 2A   269 aa 280 aa 34.6 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Elastase 2A   269 aa 287 aa 30.7 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Elastase 2A   269 aa 267 aa 31.8 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Elastase 2A   269 aa 285 aa 30.2 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Elastase 2A   269 aa 255 aa 30.6 %
Onchocerca volvulus Elastase 2A   269 aa 253 aa 24.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Mastin 0.0007 0 0.5
Echinococcus multilocularis Mastin 0.0007 0 0.5
Brugia malayi Trypsin-like protease protein 5 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0007 0 0.5
Echinococcus granulosus enteropeptidase 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0175 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0175 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0175 1 0.5
Onchocerca volvulus 0.0007 0 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Brugia malayi Trypsin family protein 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0007 0 0.5
Trypanosoma brucei wee1-like protein kinase 0.0175 1 0.5
Echinococcus multilocularis transmembrane protease serine 3 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0175 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Brugia malayi Trypsin family protein 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Brugia malayi Trypsin family protein 0.0007 0 0.5
Loa Loa (eye worm) trypsin family protein 0.0007 0 0.5
Echinococcus multilocularis enteropeptidase 0.0007 0 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5
Brugia malayi hypothetical protein 0.0007 0 0.5
Brugia malayi Trypsin family protein 0.0007 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0007 0 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0007 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0 0.5
Onchocerca volvulus 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.49 uM Inhibition of porcine Pancreatic elastase with 10 min preincubation ChEMBL. No reference
IC50 (binding) = 0.49 uM Inhibition of porcine Pancreatic elastase with 10 min preincubation ChEMBL. No reference
IC50 (binding) = 2.1 uM Inhibition of porcine Pancreatic elastase without preincubation ChEMBL. No reference
IC50 (binding) = 2.1 uM Inhibition of porcine Pancreatic elastase without preincubation 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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