Detailed information for compound 408271
Basic information
Technical information
- Name: Unnamed compound
- MW: 1091.9 | Formula: C42H58F13N3O15
-
H donors: 12
H acceptors: 12
LogP: 2.72
Rotable bonds: 29
Rule of 5 violations (Lipinski): 4 - SMILES: OC[C@H](C[C@H]([C@H]([C@H](C(=O)NC(C(=O)NCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCNC(=O)CC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
- InChi: 1S/C42H58F13N3O15/c1-17-18(2)32-21(19(3)26(17)63)8-9-36(4,73-32)14-25(62)56-11-6-5-7-22(33(69)57-12-10-37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55)58-34(70)30(67)27(64)23(13-20(61)15-59)71-35-31(68)29(66)28(65)24(16-60)72-35/h20,22-24,27-31,35,59-61,63-68H,5-16H2,1-4H3,(H,56,62)(H,57,69)(H,58,70)/t20-,22?,23+,24+,27+,28-,29-,30+,31+,35+,36?/m0/s1
- InChiKey: QNRUNMHDSDXTJO-QWTSGUBASA-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 |
|---|---|---|---|---|
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.1013 | 0.3403 | 0.5 |
| Echinococcus multilocularis | hormone sensitive lipase | 0.0206 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2579 | 1 | 1 |
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.1013 | 0.3403 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0206 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | malonyl-CoA decarboxylase | 0.2579 | 1 | 0.5 |
| Trypanosoma brucei | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.1013 | 0.3403 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0206 | 0 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.0206 | 0 | 0.5 |
| Leishmania major | malonyl-coa decarboxylase-like protein | 0.1013 | 0.3403 | 0.5 |
| Echinococcus granulosus | hormone sensitive lipase | 0.0206 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | = 18 % | Viability of rotifers against hydrogen peroxide toxicity at 10 uM | ChEMBL. | 16640342 |
| Activity (ADMET) | = 26.8 % | Viability of rotifers against doxorubicin toxicity at 10 uM | ChEMBL. | 16640342 |
| Activity (functional) | = 85.9 nM | Hydroxyl radical scavenging activity by ABTS competition assay per 30 mins at 1 umol/mL | ChEMBL. | 16640342 |
| Activity (functional) | = 86.1 nM | Radical reducing potency by ABTS cation radical reduction assay per 30 mins at 1 umol/mL | ChEMBL. | 16640342 |
| Inhibition (functional) | = 23.8 % | Inhibition of doxorubicin-induced death of mixed cortical cells of E15 Sprague-Dawley rat embryo at 10 uM | ChEMBL. | 16640342 |
| Inhibition (functional) | = 25.7 % | Inhibition of hydrogen peroxide-induced death of mixed cortical cells of E15 Sprague-Dawley rat embryo at 10 uM | ChEMBL. | 16640342 |
| Inhibition (functional) | = 25.9 % | Inhibition of peroxynitrite-induced death of mixed cortical cells of E15 Sprague-Dawley rat embryo at 10 uM | ChEMBL. | 16640342 |
| Log Ki | 0 | Lipophilicity, log k'w of the compound | ChEMBL. | 16640342 |
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: CHEMBL373924
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.