Detailed information for compound 231260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.649 | Formula: C30H40N2O5
  • H donors: 2 H acceptors: 4 LogP: 6.21 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(C(C(=O)OC(=O)C(C(NC(=O)c1ccccc1)CCC)(C)C)(C)C)NC(=O)c1ccccc1
  • InChi: 1S/C30H40N2O5/c1-7-15-23(31-25(33)21-17-11-9-12-18-21)29(3,4)27(35)37-28(36)30(5,6)24(16-8-2)32-26(34)22-19-13-10-14-20-22/h9-14,17-20,23-24H,7-8,15-16H2,1-6H3,(H,31,33)(H,32,34)
  • InChiKey: HPGZOBMWVCIJEN-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
Sus scrofa Elastase 2A Starlite/ChEMBL References
Homo sapiens cathepsin G Starlite/ChEMBL References
Homo sapiens chymase 1, mast cell Starlite/ChEMBL References
Homo sapiens chymotrypsinogen B1 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Elastase 2A   269 aa 241 aa 28.6 %
Onchocerca volvulus Elastase 2A   269 aa 242 aa 23.6 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Elastase 2A   269 aa 272 aa 30.5 %
Onchocerca volvulus Elastase 2A   269 aa 260 aa 26.5 %
Drosophila melanogaster Jonah 65Aiii Elastase 2A   269 aa 280 aa 34.6 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Elastase 2A   269 aa 314 aa 27.1 %
Echinococcus multilocularis Mastin Elastase 2A   269 aa 305 aa 29.2 %
Brugia malayi Trypsin family protein chymotrypsinogen B1 263 aa 261 aa 25.3 %
Echinococcus granulosus glycoprotein Antigen 5 Elastase 2A   269 aa 312 aa 25.6 %
Brugia malayi hypothetical protein Elastase 2A   269 aa 234 aa 23.5 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Elastase 2A   269 aa 287 aa 30.7 %
Echinococcus multilocularis transmembrane protease serine 3 Elastase 2A   269 aa 236 aa 32.6 %
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Elastase 2A   269 aa 255 aa 31.4 %
Echinococcus granulosus transmembrane protease serine 3 Elastase 2A   269 aa 236 aa 31.8 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Elastase 2A   269 aa 314 aa 24.8 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Elastase 2A   269 aa 255 aa 30.6 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 247 aa 36.0 %
Schistosoma japonicum Enteropeptidase, putative Elastase 2A   269 aa 271 aa 29.2 %
Drosophila melanogaster Spatzle-Processing Enzyme Elastase 2A   269 aa 265 aa 30.9 %
Echinococcus multilocularis glycoprotein Antigen 5 Elastase 2A   269 aa 310 aa 26.5 %
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 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Elastase 2A   269 aa 285 aa 30.2 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Elastase 2A   269 aa 259 aa 30.5 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Elastase 2A   269 aa 241 aa 22.0 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Elastase 2A   269 aa 272 aa 31.6 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 257 aa 23.7 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Elastase 2A   269 aa 306 aa 28.1 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 243 aa 24.7 %
Drosophila melanogaster Jonah 99Ci Elastase 2A   269 aa 240 aa 30.4 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Elastase 2A   269 aa 244 aa 33.6 %
Onchocerca volvulus Elastase 2A   269 aa 237 aa 26.2 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Elastase 2A   269 aa 267 aa 31.8 %
Echinococcus multilocularis enteropeptidase Elastase 2A   269 aa 287 aa 26.8 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Elastase 2A   269 aa 275 aa 32.0 %
Loa Loa (eye worm) hypothetical protein Elastase 2A   269 aa 258 aa 25.6 %
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 34.7 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Elastase 2A   269 aa 265 aa 33.6 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Elastase 2A   269 aa 264 aa 28.8 %
Echinococcus granulosus Mastin Elastase 2A   269 aa 308 aa 27.6 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Elastase 2A   269 aa 265 aa 30.9 %
Onchocerca volvulus Elastase 2A   269 aa 257 aa 27.2 %
Schistosoma mansoni cercarial elastase (S01 family) cathepsin G 255 aa 209 aa 25.8 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 259 aa 32.0 %
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Onchocerca volvulus Elastase 2A   269 aa 253 aa 24.5 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 317 aa 27.1 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Elastase 2A   269 aa 222 aa 25.2 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Elastase 2A   269 aa 248 aa 34.3 %
Brugia malayi Trypsin family protein Elastase 2A   269 aa 231 aa 23.8 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Elastase 2A   269 aa 314 aa 27.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0197 1 0.5
Brugia malayi Carboxylesterase family protein 0.0197 1 1
Echinococcus granulosus acetylcholinesterase 0.0197 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0197 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.0197 1 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0197 1 1
Echinococcus granulosus carboxylesterase 5A 0.0197 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 1 1
Echinococcus granulosus acetylcholinesterase 0.0197 1 0.5
Loa Loa (eye worm) carboxylesterase 0.0197 1 1
Onchocerca volvulus 0.0143 0.4103 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 49 nM Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) ChEMBL. 10091694
IC50 (binding) = 49 nM Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) ChEMBL. 10091694
IC50 (binding) = 58 nM Inhibitory activity against human chymase (h-chymase) ChEMBL. 10091694
IC50 (binding) = 58 nM Inhibitory activity against porcine pancreatic elastase (PPE) ChEMBL. 10091694
IC50 (binding) = 58 nM Inhibitory activity against human chymase (h-chymase) ChEMBL. 10091694
IC50 (binding) = 58 nM Inhibitory activity against porcine pancreatic elastase (PPE) ChEMBL. 10091694
IC50 (binding) = 75 nM Inhibitory activity against human leukocyte cathepsin G (h-CG) ChEMBL. 10091694
IC50 (binding) = 75 nM Inhibitory activity against human leukocyte cathepsin G (h-CG) ChEMBL. 10091694
IC50 (binding) = 8800 nM Inhibitory activity against porcine pancreatic trypsin (TRP) ChEMBL. 10091694
IC50 (binding) = 8800 nM Inhibitory activity against porcine pancreatic trypsin (TRP) ChEMBL. 10091694

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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