Detailed information for compound 330369
Basic information
Technical information
- Name: Unnamed compound
- MW: 269.295 | Formula: C16H15NO3
-
H donors: 2
H acceptors: 3
LogP: 3.84
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc(cc1)c1oc2c(n1)cc(cc2C(C)C)O
- InChi: 1S/C16H15NO3/c1-9(2)13-7-12(19)8-14-15(13)20-16(17-14)10-3-5-11(18)6-4-10/h3-9,18-19H,1-2H3
- InChiKey: XMPVRZGJAQOXGV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | estrogen receptor 1 | Starlite/ChEMBL | References |
| Homo sapiens | estrogen receptor 2 (ER beta) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | estrogen receptor 2 (ER beta) | 495 aa | 418 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0179 | 0.5922 | 0.5922 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Schistosoma mansoni | aldo-keto reductase | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0179 | 0.5922 | 0.5922 |
| Echinococcus multilocularis | aldo keto reductase | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0252 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0252 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0252 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0252 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Leishmania major | prostaglandin f synthase, putative | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0252 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0252 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0073 | 0 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0252 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0252 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0252 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0073 | 0 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0252 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0073 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0179 | 0.5922 | 0.5922 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0073 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0252 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0252 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0252 | 1 | 1 |
| Onchocerca volvulus | 0.0252 | 1 | 1 | |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0252 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0252 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0252 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0252 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 82 nM | Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand | ChEMBL. | 15456246 |
| IC50 (binding) | = 82 nM | Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand | ChEMBL. | 15456246 |
| IC50 (binding) | = 82 nM | Binding affinity to ERbeta | ChEMBL. | 17459530 |
| IC50 (binding) | = 1200 nM | Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand | ChEMBL. | 15456246 |
| IC50 (binding) | = 1200 nM | Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand | ChEMBL. | 15456246 |
| Selectivity (binding) | = 15 | Selectivity fold for estrogen receptor beta over estrogen receptor alpha | ChEMBL. | 15456246 |
| Selectivity (binding) | = 15 | Selectivity fold for estrogen receptor beta over estrogen receptor alpha | ChEMBL. | 15456246 |
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: CHEMBL187663
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.