Detailed information for compound 1747082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.496 | Formula: C23H30F3N3O6
  • H donors: 4 H acceptors: 6 LogP: 3.48 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)NC(=O)c1ccc(c(c1)O)O)C
  • InChi: 1S/C23H30F3N3O6/c1-11(2)17(19(32)23(24,25)26)27-21(34)14-6-5-9-29(14)22(35)18(12(3)4)28-20(33)13-7-8-15(30)16(31)10-13/h7-8,10-12,14,17-18,30-31H,5-6,9H2,1-4H3,(H,27,34)(H,28,33)/t14-,17-,18-/m0/s1
  • InChiKey: PSQRFGGDNOJQCN-WBAXXEDZSA-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
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0212 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.4335 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0212 1 1
Plasmodium falciparum lysophospholipase, putative 0.0212 1 1
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0012 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0212 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0212 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.4335 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0212 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0212 1 1
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.4335 1
Schistosoma mansoni amidase 0.0099 0.4335 1
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0012 0 0.5
Toxoplasma gondii phospholipase/carboxylesterase 0.0012 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0212 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0212 1 1
Plasmodium vivax PST-A protein 0.0212 1 1
Leishmania major monoglyceride lipase, putative 0.0212 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.4335 1
Chlamydia trachomatis hydrolase 0.0012 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0212 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0099 0.4335 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0212 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.4335 1
Toxoplasma gondii phospholipase 0.0012 0 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0212 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0212 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0212 1 1
Brugia malayi amidase 0.0099 0.4335 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0212 1 1
Toxoplasma gondii peptidase S15, putative 0.0012 0 0.5
Toxoplasma gondii protein c14orf29, putative 0.0012 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0212 1 1
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0212 1 1
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0012 0 0.5
Chlamydia trachomatis acyltransferase family protein 0.0012 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0212 1 1
Toxoplasma gondii hypothetical protein 0.0012 0 0.5
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0012 0 0.5
Mycobacterium ulcerans lysophospholipase 0.0212 1 1
Plasmodium falciparum esterase, putative 0.0212 1 1
Toxoplasma gondii hypothetical protein 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 16 nM Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay ChEMBL. 9191965

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.