Detailed information for compound 228172
Basic information
Technical information
- TDR Targets ID: 228172
- Name: (2R,4R,5R,6R,8R,9E,10S,11R,12S,13R)-5-[(2S,3R ,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methylo xan-2-yl]oxy-13-ethyl-11,12-dihydroxy-6-metho xy-2,4,6,8,10,12-hexamethyl-9-(2-pyrrolidin-1 -ylethoxyimino)-14-oxacyclotetradecane-1,3-di one
- MW: 699.915 | Formula: C36H65N3O10
-
H donors: 3
H acceptors: 5
LogP: 3.2
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CC[C@H]1OC(=O)[C@H](C)C(=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](/C(=N\OCCN2CCCC2)/[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
- InChi: 1S/C36H65N3O10/c1-12-27-36(8,44)31(42)23(4)28(37-46-18-17-39-15-13-14-16-39)21(2)20-35(7,45-11)32(24(5)29(40)25(6)33(43)48-27)49-34-30(41)26(38(9)10)19-22(3)47-34/h21-27,30-32,34,41-42,44H,12-20H2,1-11H3/b37-28+/t21-,22-,23+,24+,25-,26+,27-,30-,31-,32-,34+,35-,36-/m1/s1
- InChiKey: BSKZWVHOTVOSGT-GWZYJADTSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2R,4R,5R,6R,8R,9E,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-pyrrolidin-1-ylethoxyimino)-14-oxacyclotetradecane-1,3-dione
- (2R,4R,5R,6R,8R,9E,10S,11R,12S,13R)-5-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-13-ethyl-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-[2-(1-pyrrolidinyl)ethoxyimino]-14-oxacyclotetradecane-1,3-dione
- (2R,4R,5R,6R,8R,9E,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-oxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-pyrrolidin-1-ylethoxyimino)-14-oxacyclotetradecane-1,3-dione
- (2R,4R,5R,6R,8R,9E,10S,11R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-11,12-dihydroxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-pyrrolidinoethyloximino)-14-oxacyclotetradecane-1,3-quinone
- (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(2-pyrrolidin-1-ylethoxyimino)-1-oxacyclotetradecane-2,4-dione
- (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(2-pyrrolidin-1-ylethoxyimino)-1-oxacyclotetradecane-2,4-dione
- (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(2-1-pyrrolidinylethoxyimino)-1-oxacyclotetradecane-2,4-dione
- (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(2-pyrrolidin-1-ylethoxyimino)-1-oxacyclotetradecane-2,4-quinone
- (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-(2-pyrrolidin-1-ylethoxyimino)-1-oxacyclotetradecane-2,4-dione
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 |
|---|---|---|---|---|
| Toxoplasma gondii | thioredoxin reductase | 0.0459 | 1 | 1 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.0159 | 0.2644 | 0.5 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.0159 | 0.2644 | 0.1234 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0459 | 1 | 1 |
| Mycobacterium ulcerans | flavoprotein disulfide reductase | 0.0159 | 0.2644 | 0.5 |
| Plasmodium falciparum | glutathione reductase | 0.0459 | 1 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase, LpdB | 0.0159 | 0.2644 | 0.5 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.0159 | 0.2644 | 0.5 |
| Brugia malayi | Thioredoxin reductase | 0.0459 | 1 | 1 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0459 | 1 | 1 |
| Leishmania major | trypanothione reductase | 0.0459 | 1 | 1 |
| Treponema pallidum | NADH oxidase | 0.0159 | 0.2644 | 0.5 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0459 | 1 | 1 |
| Mycobacterium ulcerans | dihydrolipoamide dehydrogenase | 0.0159 | 0.2644 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.0159 | 0.2644 | 0.5 |
| Plasmodium vivax | glutathione reductase, putative | 0.0459 | 1 | 1 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0159 | 0.2644 | 0.5 |
| Trichomonas vaginalis | glutathione reductase, putative | 0.0159 | 0.2644 | 0.5 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0459 | 1 | 1 |
| Trichomonas vaginalis | mercuric reductase, putative | 0.0159 | 0.2644 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | dihydrolipoamide dehydrogenase E3 component | 0.0159 | 0.2644 | 0.5 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0459 | 1 | 1 |
| Trypanosoma brucei | trypanothione reductase | 0.0459 | 1 | 1 |
| Loa Loa (eye worm) | glutathione reductase | 0.0459 | 1 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0459 | 1 | 1 |
| Plasmodium falciparum | thioredoxin reductase | 0.0459 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 0.15 ug ml-1 | In vitro inhibitory activity against Streptococcus pyogenes (02A1UC1) | ChEMBL. | 9767644 |
| MIC (functional) | = 0.6 ug ml-1 | In vitro inhibitory activity against Staphylococcus aureus (011UC4) | ChEMBL. | 9767644 |
| MIC (functional) | = 0.6 ug ml-1 | In vitro inhibitory activity against Staphylococcus epidermidis (EryRi 012GO11i) | ChEMBL. | 9767644 |
| MIC (functional) | = 2.5 ug ml-1 | In vitro inhibitory activity against Staphylococcus aureus (EryRi 011GO25i) | ChEMBL. | 9767644 |
| MIC (functional) | = 20 ug ml-1 | In vitro inhibitory activity against Streptococcus pneumoniae (EryRc 030SJ1) | ChEMBL. | 9767644 |
| MIC (functional) | = 20 ug ml-1 | In vitro inhibitory activity against Streptococcus pneumoniae (032UC1) | ChEMBL. | 9767644 |
| MIC (functional) | = 20 ug ml-1 | In vitro inhibitory activity against Haemophilus influenzae (351CB12) | ChEMBL. | 9767644 |
| MIC (functional) | = 40 ug ml-1 | In vitro inhibitory activity against Staphylococcus aureus (EryRc 011CB20) | ChEMBL. | 9767644 |
| MIC (functional) | = 40 ug ml-1 | In vitro inhibitory activity against Streptococcus pneumoniae (EryRi 030SJ5i) | ChEMBL. | 9767644 |
| MIC (functional) | = 40 ug ml-1 | In vitro inhibitory activity against Haemophilus influenzae (351HT3) | ChEMBL. | 9767644 |
| MIC (functional) | = 40 ug ml-1 | In vitro inhibitory activity against Escherichia coli (250 UC5) | ChEMBL. | 9767644 |
| MIC (functional) | = 40 ug ml-1 | In vitro inhibitory activity against Escherichia coli (250 UC5) | ChEMBL. | 9767644 |
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: CHEMBL130573
- PubChem: 10556653
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.