Detailed information for compound 60354
Basic information
Technical information
- Name: Unnamed compound
- MW: 454.469 | Formula: C25H26O8
-
H donors: 0
H acceptors: 4
LogP: 6.05
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCOC(=O)Oc1cccc2c1C(=O)c1c(C2=O)cc(cc1OC(=O)OCCCC)C
- InChi: 1S/C25H26O8/c1-4-6-11-30-24(28)32-18-10-8-9-16-20(18)23(27)21-17(22(16)26)13-15(3)14-19(21)33-25(29)31-12-7-5-2/h8-10,13-14H,4-7,11-12H2,1-3H3
- InChiKey: SDTJSAWZIVGESX-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 |
|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Brugia malayi | Degenerin-like protein C41C4.5 in chromosome II, putative | 0.0156 | 1 | 1 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive cation channel 4 A | 0.0156 | 1 | 1 |
| Onchocerca volvulus | 0.0156 | 1 | 1 | |
| Echinococcus multilocularis | protein vprbp | 0.0156 | 1 | 1 |
| Schistosoma mansoni | acid sensing ion channel 4 pituitary | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus granulosus | Na channel amiloride sensitive | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | degenerin unc-8 | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | Na+ channel, amiloride sensitive | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Brugia malayi | Degenerin mec-4 | 0.0156 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.0156 | 1 | 1 |
| Echinococcus granulosus | Na channel amiloride sensitive | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Schistosoma mansoni | FMRFamide-gated Na+ channel | 0.0156 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive sodium channel | 0.0156 | 1 | 1 |
| Echinococcus granulosus | protein vprbp | 0.0156 | 1 | 1 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus granulosus | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel family protein | 0.0156 | 1 | 1 |
| Brugia malayi | amiloride-sensitive sodium channel alpha-subunit, putative | 0.0156 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive cation channel 4 A | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | amiloride sensitive cation channel acid sensing ion channel pituitary | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | amiloride-sensitive sodium channel family protein | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | FMRFamide activated amiloride sensitive sodium | 0.0156 | 1 | 1 |
| Brugia malayi | Degenerin unc-8 | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus granulosus | amiloride sensitive cation channel | 0.0156 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | amiloride sensitive cation channel 4 A | 0.0156 | 1 | 1 |
| Onchocerca volvulus | 0.0156 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Brugia malayi | Amiloride-sensitive sodium channel family protein | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | Na+ channel, amiloride sensitive | 0.0156 | 1 | 1 |
| Brugia malayi | Amiloride-sensitive sodium channel family protein | 0.0156 | 1 | 1 |
| Echinococcus granulosus | sodium channel nonvoltage gated 1 alpha | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | amiloride sensitive cation channel 4 A | 0.0156 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0025 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0156 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.0156 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0156 | 1 | 1 |
| Schistosoma mansoni | amiloride-sensitive sodium channel-related | 0.0156 | 1 | 1 |
| Echinococcus multilocularis | sodium channel nonvoltage gated 1 alpha | 0.0156 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.1 uM | In vitro inhibition of human leukocyte elastase. | ChEMBL. | 1578486 |
| IC50 (binding) | = 5.1 uM | In vitro inhibition of human leukocyte elastase. | ChEMBL. | 1578486 |
| Ki (binding) | = 1.9 uM | HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot | ChEMBL. | 1578486 |
| Ki (binding) | = 1.9 uM | HLE-inhibitor (Human Leukocyte Elastase) dissociation constant determined by using Dixon Plot | ChEMBL. | 1578486 |
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: CHEMBL43983
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.