Detailed information for compound 111617
Basic information
Technical information
- TDR Targets ID: 111617
- Name: 2-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-met hyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c] pyridin-2-yl]ethanone
- MW: 415.566 | Formula: C25H37NO4
-
H donors: 2
H acceptors: 3
LogP: 4.35
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCC(C(c1cc(O)c2c(c1)OC(C1=C2CN(CC1)C(=O)CO)(C)C)C)C
- InChi: 1S/C25H37NO4/c1-6-7-8-9-16(2)17(3)18-12-21(28)24-19-14-26(23(29)15-27)11-10-20(19)25(4,5)30-22(24)13-18/h12-13,16-17,27-28H,6-11,14-15H2,1-5H3
- InChiKey: QGEFHEBBJFXWMU-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-[8-(1,2-dimethylheptyl)-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-2-hydroxy-ethanone
- 1-[8-(1,2-dimethylheptyl)-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-[1]benzopyrano[4,3-c]pyridin-2-yl]-2-hydroxyethanone
- 1-[8-(1,2-dimethylheptyl)-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-2-hydroxyethanone
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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0059 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0059 | 1 | 1 |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | cdc25c, putative | 0.0059 | 1 | 0.5 |
| Echinococcus granulosus | m phase inducer phosphatasecdc25 | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | m-phase inducer phosphatase, putative | 0.0059 | 1 | 0.5 |
| Brugia malayi | Rhodanese-like domain containing protein | 0.0059 | 1 | 0.5 |
| Onchocerca volvulus | 0.0059 | 1 | 0.5 | |
| Trichomonas vaginalis | cdc25b, putative | 0.0059 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0059 | 1 | 1 |
| Echinococcus multilocularis | m phase inducer phosphatase(cdc25) | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | m-phase inducer phosphatase, putative | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | cdc25b, putative | 0.0059 | 1 | 0.5 |
| Onchocerca volvulus | 0.0059 | 1 | 0.5 | |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0059 | 1 | 0.5 |
| Onchocerca volvulus | 0.0059 | 1 | 0.5 | |
| Schistosoma mansoni | m-phase inducer phosphatase(cdc25) | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0059 | 1 | 0.5 |
| Entamoeba histolytica | rodhanase-like domain containing protein | 0.0059 | 1 | 0.5 |
| Trichomonas vaginalis | mitotic inducer phosphatase CDC25, putative | 0.0059 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = -46 % | Effect on spontaneous motor activity in rats after 1 hr at 300 mg/kg given perorally ; values less than 25 % are inactive | ChEMBL. | 6827538 |
| Activity (functional) | = -45 % | Cumulative effect on spontaneous motor activity in rats at 300 mg/kg given perorally ; values less than 25 % are inactive | ChEMBL. | 6827538 |
| Activity (functional) | = -42 % | Effect on spontaneous motor activity in rats after 2 hr at 300 mg/kg given perorally ; values less than 25 % are inactive | ChEMBL. | 6827538 |
| Activity (functional) | = 23 % | Effect on spontaneous motor activity in rats after 2 hr at 30 mg/kg given perorally ; values less than 25 % are inactive | ChEMBL. | 6827538 |
| Activity (functional) | = 29 % | Effect on spontaneous motor activity in rats after 1 hr at 100 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 30 % | Cumulative effect on spontaneous motor activity in rats at 100 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 32 % | Effect on spontaneous motor activity in rats after 2 hr at 100 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 38 % | Effect on spontaneous motor activity in rats after 1 hr at 10 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 50 % | Cumulative effect on spontaneous motor activity in rats at 10 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 60 % | Cumulative effect on spontaneous motor activity in rats at 30 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 67 % | Effect on spontaneous motor activity in rats after 1 hr at 30 mg/kg given perorally | ChEMBL. | 6827538 |
| Activity (functional) | = 116 % | Effect on spontaneous motor activity in rats after 2 hr at 10 mg/kg given perorally | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = -5 % | Percentage decrease in systolic blood pressure after 6 hr at 1 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = -5 % | Percentage decrease in systolic blood pressure after 24 hr at 1 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 0 % | Percentage decrease in systolic blood pressure after 1 hr at 1 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 0 % | Percentage decrease in systolic blood pressure after 4 hr at 1 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 3 % | Percentage decrease in systolic blood pressure after 6 hr at 3 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 3 % | Percentage decrease in systolic blood pressure after 24 hr at 3 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 4 % | Percentage decrease in systolic blood pressure after 24 hr at 10 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 9 % | Percentage decrease in systolic blood pressure after 1 hr at 3 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 15 % | Percentage decrease in systolic blood pressure after 4 hr at 3 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 16 % | Percentage decrease in systolic blood pressure (heart rate) after 24 hr at 30 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 19 % | Percentage decrease in systolic blood pressure (heart rate) after 6 hr at 10 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 20 % | Percentage decrease in systolic blood pressure (heart rate) after 1 hr at 10 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 24 % | Percentage decrease in systolic blood pressure (heart rate) after 6 hr at 30 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 26 % | Percentage decrease in systolic blood pressure after 4 hr at 30 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Decrease in Systolic blood pressure (functional) | = 34 % | Percentage decrease in systolic blood pressure (heart rate) after 4 hr at 10 mg/kg administered perorally in rats | ChEMBL. | 6827538 |
| Heart rate (functional) | = -22 % | percentage decrease in heart rate after 6 hr at a dose of 1 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -18 % | percentage decrease in heart rate after 1 hr at a dose of 1 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -18 % | percentage decrease in heart rate after 4 hr at a dose of 1 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -18 % | percentage decrease in heart rate after 24 hr at a dose of 1 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -12 % | percentage decrease in heart rate after 6 hr at a dose of 3 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -3 % | percentage decrease in heart rate after 1 hr at a dose of 3 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -1 % | percentage decrease in heart rate after 24 hr at a dose of 30 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = -1 % | percentage decrease in heart rate after 4 hr at a dose of 3 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 6 % | percentage decrease in heart rate after 6 hr at a dose of 30 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 6 % | percentage decrease in heart rate after 24 hr at a dose of 3 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 7 % | percentage decrease in heart rate after 6 hr at a dose of 10 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 11 % | percentage decrease in heart rate after 24 hr at a dose of 10 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 12 % | percentage decrease in heart rate after 1 hr at a dose of 10 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 25 % | percentage decrease in heart rate after 4 hr at a dose of 30 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
| Heart rate (functional) | = 25 % | percentage decrease in heart rate after 4 hr at a dose of 10 mg/kg administered perorally in rats. | ChEMBL. | 6827538 |
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: CHEMBL308897
- PubChem: 12800745
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.