Detailed information for compound 82528
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)N1CCCC1C(=O)NC(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-UYJHFMRCSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | esterase, putative | 0.0212 | 1 | 1 |
| Mycobacterium ulcerans | lysophospholipase | 0.0212 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0012 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0012 | 0 | 0.5 |
| Toxoplasma gondii | hydrolase, alpha/beta fold family protein | 0.0012 | 0 | 0.5 |
| Plasmodium falciparum | lysophospholipase, putative | 0.0212 | 1 | 1 |
| Toxoplasma gondii | hydrolase, alpha/beta fold family protein | 0.0012 | 0 | 0.5 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 0.0212 | 1 | 1 |
| Chlamydia trachomatis | acyltransferase family protein | 0.0012 | 0 | 0.5 |
| Toxoplasma gondii | peptidase S15, putative | 0.0012 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0012 | 0 | 0.5 |
| Trypanosoma brucei | monoglyceride lipase, putative | 0.0212 | 1 | 1 |
| Toxoplasma gondii | protein c14orf29, putative | 0.0012 | 0 | 0.5 |
| Brugia malayi | amidase | 0.0099 | 0.4335 | 1 |
| Trichomonas vaginalis | valacyclovir hydrolase, putative | 0.0212 | 1 | 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 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.0099 | 0.4335 | 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 |
| 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 |
| Entamoeba histolytica | hydrolase, alpha/beta fold family domain containing protein | 0.0212 | 1 | 1 |
| Plasmodium vivax | PST-A protein | 0.0212 | 1 | 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 |
| Schistosoma mansoni | amidase | 0.0099 | 0.4335 | 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 |
| Trypanosoma cruzi | monoglyceride lipase, putative | 0.0212 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0212 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0099 | 0.4335 | 1 |
| Trichomonas vaginalis | Clan SC, family S33, methylesterase-like serine peptidase | 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 |
| Plasmodium falciparum | lysophospholipase, putative | 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 |
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 |
| Lw/Bw (functional) | = 73 | Reduction in wet lung weight relative to the body weight in hamsters | ChEMBL. | 9191965 |
| Reduction (functional) | = 41 % | Oral administration at a dose of 37.5 mg/kg 30 min prior to HNE (100 mg/hamster) and reduction in the number of white blood cells was reported | ChEMBL. | 9191965 |
| Reduction (functional) | = 44 % | Reduction in the number of red blood cells, after 37.5 mg/kg of compound was administered orally 30 min prior to HNE (100 mg/hamster). | 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.
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
- ChEMBL: 185889
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.