Detailed information for compound 402464

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1431.7 | Formula: C87H98O18
  • H donors: 3 H acceptors: 6 LogP: 19.97 Rotable bonds: 46
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)Cc1cc(OCCCCCc2ccccc2)c(cc1OC)Cc1cc(OCC(=O)O)c(cc1OC)Cc1cc(OCCCCCc2ccccc2)c(cc1OC)Cc1cc(OCC(=O)O)c(cc1OC)Cc1cc(OCCCCCc2ccccc2)c(cc1OC)C)OCC(=O)O
  • InChi: 1S/C87H98O18/c1-59-40-76(95-3)64(47-75(59)100-37-23-11-20-32-60-26-14-8-15-27-60)42-71-50-79(98-6)67(54-83(71)104-57-86(90)91)44-70-49-78(97-5)66(53-82(70)102-39-25-13-22-34-62-30-18-10-19-31-62)45-72-51-80(99-7)68(55-84(72)105-58-87(92)93)43-69-48-77(96-4)65(41-63-46-73(94-2)35-36-74(63)103-56-85(88)89)52-81(69)101-38-24-12-21-33-61-28-16-9-17-29-61/h8-10,14-19,26-31,35-36,40,46-55H,11-13,20-25,32-34,37-39,41-45,56-58H2,1-7H3,(H,88,89)(H,90,91)(H,92,93)
  • InChiKey: JDLPXZFXGIAOSY-UHFFFAOYSA-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 cathepsin G Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens elastase, neutrophil expressed 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
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Schistosoma mansoni cercarial elastase (S01 family) cathepsin G 255 aa 209 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Giardia lamblia GTOR 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.0276 0.32 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0055 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0055 0.0271 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0055 0.0271 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0055 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0055 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Leishmania major hypothetical protein, conserved 0.0287 0.334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.079 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 17 nM Inhibitory activity against human leukocyte elastase ChEMBL. 9341916
Ki (binding) = 17 nM Inhibitory activity against human leukocyte elastase ChEMBL. 9341916
Ki (binding) = 1400 nM Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA. ChEMBL. 9341916
Ki (binding) = 1400 nM Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA. ChEMBL. 9341916
Ki (binding) > 15000 nM Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA. ChEMBL. 9341916
Ki (binding) > 15000 nM Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA. ChEMBL. 9341916

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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