Detailed information for compound 235174
Basic information
Technical information
- TDR Targets ID: 235174
- Name: (3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5, 8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[ f][1]benzofuran-2-one
- MW: 305.455 | Formula: C19H31NO2
-
H donors: 0
H acceptors: 1
LogP: 3.88
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(C[C@@H]1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CC
- InChi: 1S/C19H31NO2/c1-5-20(6-2)12-15-14-10-16-13(3)8-7-9-19(16,4)11-17(14)22-18(15)21/h10,13-15,17H,5-9,11-12H2,1-4H3/t13-,14+,15-,17+,19+/m0/s1
- InChiKey: YPDSEHLNZIUKPI-DMXPTSQMSA-N
Network
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Synonyms
- (3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
- (3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzoxol-2-one
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 |
|---|---|---|---|---|
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0301 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0301 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0301 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0301 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0301 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0301 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0301 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0301 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 0.0301 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0301 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0301 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0301 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0301 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0301 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0301 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0301 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0301 | 1 | 0.5 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0301 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0301 | 1 | 0.5 |
| Onchocerca volvulus | 0.0301 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0301 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0301 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0301 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0301 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 7.3 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of apoptotic cells (cells with DNA content less than cells in G1 phase) was reported. | ChEMBL. | 11212128 |
| Activity (functional) | = 7.3 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of apoptotic cells (cells with DNA content less than cells in G1 phase) was reported. | ChEMBL. | 11212128 |
| c.v (functional) | = 7 | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and c.v. value was reported. | ChEMBL. | 11212128 |
| G1 (functional) | = 38 % | Evaluated for the effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G1 phase was reported. | ChEMBL. | 11212128 |
| G1 (functional) | = 38 % | Evaluated for the effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G1 phase was reported. | ChEMBL. | 11212128 |
| G2/M (functional) | = 10 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G2/M phase was reported. | ChEMBL. | 11212128 |
| G2/M (functional) | = 10 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in G2/M phase was reported. | ChEMBL. | 11212128 |
| IC50 (functional) | = 0.7 uM | In vitro inhibitory activity against K562 human leukemia cell line | ChEMBL. | 11212128 |
| IC50 (functional) | = 0.7 uM | In vitro inhibitory activity against K562 human leukemia cell line | ChEMBL. | 11212128 |
| IC50 (functional) | = 0.7 uM | Antiproliferative activity against human K562 cells | ChEMBL. | No reference |
| S (functional) | = 52 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in S phase was reported. | ChEMBL. | 11212128 |
| S (functional) | = 52 % | Effect on cell cycle distribution of K562 cells following treatment of 10 x IC50 for 16 hours and percentage of cells in S phase was reported. | ChEMBL. | 11212128 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 11212128 |
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
- PubChem: 9995281
Bibliographic References
1 literature reference was collected for this gene.
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