Detailed information for compound 1049194
Basic information
Technical information
- Name: Unnamed compound
- MW: 877.157 | Formula: C44H84N4O13
-
H donors: 7
H acceptors: 7
LogP: 2.55
Rotable bonds: 14
Rule of 5 violations (Lipinski): 3 - SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNC(=O)NC(C)C)C)(C)O
- InChi: 1S/C44H84N4O13/c1-16-32-44(12,55)36(50)29(8)48(19-17-18-45-41(53)46-24(2)3)23-25(4)21-42(10,54)38(61-40-34(49)31(47(13)14)20-26(5)57-40)27(6)35(28(7)39(52)59-32)60-33-22-43(11,56-15)37(51)30(9)58-33/h24-38,40,49-51,54-55H,16-23H2,1-15H3,(H2,45,46,53)/t25-,26-,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37+,38-,40+,42-,43-,44-/m1/s1
- InChiKey: CDLFWLJTAYWUCZ-KFMLRCQWSA-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 |
|---|---|---|---|---|
| Echinococcus multilocularis | sortilin | 0.0516591 | 0.0740503 | 0.5 |
| Toxoplasma gondii | sortilin, putative | 0.0516591 | 0.0740503 | 0.5 |
| Brugia malayi | putative malonyl-CoA decarboxylase | 0.241331 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | malonyl-CoA decarboxylase | 0.241331 | 1 | 0.5 |
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0953593 | 0.287388 | 0.5 |
| Leishmania major | malonyl-coa decarboxylase-like protein | 0.0953593 | 0.287388 | 0.5 |
| Plasmodium falciparum | sortilin | 0.0516591 | 0.0740503 | 0.5 |
| Trypanosoma brucei | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0953593 | 0.287388 | 0.5 |
| Trypanosoma cruzi | malonyl-CoA decarboxylase, mitochondrial precursor, putative | 0.0953593 | 0.287388 | 0.5 |
| Echinococcus granulosus | sortilin | 0.0516591 | 0.0740503 | 0.5 |
| Plasmodium vivax | sortilin, putative | 0.0516591 | 0.0740503 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.241331 | 1 | 0.5 |
| Schistosoma mansoni | sortilin | 0.0364906 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 1425 nM | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 after 48 hrs by [3H]hypoxanthine incorporation assay | ChEMBL. | 21476508 |
| IC50 (functional) | > 5699 nM | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 after 48 hrs by [3H]hypoxanthine incorporation assay | ChEMBL. | 21476508 |
| IC50 (functional) | > 5699 nM | Antimalarial activity against chloroquine/pyrimethamine-resistant Plasmodium falciparum W2 after 48 hrs by [3H]hypoxanthine incorporation assay | ChEMBL. | 21476508 |
| MIC (functional) | = 16 ug ml-1 | Antibacterial activity against Escherichia coli ATCC 25922 after 16 to 22 hrs by broth dilution method | ChEMBL. | 19303171 |
| T1/2 (ADMET) | > 120 min | Half life in mouse liver microsomes at 1 uM by LCMS analysis | ChEMBL. | 21476508 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 21476508 |
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: CHEMBL555684
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.