Detailed information for compound 1933351
Basic information
Technical information
- Name: Unnamed compound
- MW: 243.258 | Formula: C14H13NO3
-
H donors: 3
H acceptors: 3
LogP: 2.78
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O/N=C(/c1cc(ccc1O)c1ccc(cc1)O)\C
- InChi: 1S/C14H13NO3/c1-9(15-18)13-8-11(4-7-14(13)17)10-2-5-12(16)6-3-10/h2-8,16-18H,1H3/b15-9+
- InChiKey: JFJKNDANYYIWDV-OQLLNIDSSA-N
Network
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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 |
|---|---|---|---|---|
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0016 | 0.5 | 0.5 | |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | Toxicity in human U87 cells xenografted in nude mouse assessed as body weight at 10 mg/kg, po qd administered for 14 days | ChEMBL. | 25559213 | |
| Activity (binding) | = 0.0095 % | Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR relative to estradiol | ChEMBL. | 25559213 |
| Activity (binding) | = 0.546 % | Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay relative to estradiol | ChEMBL. | 25559213 |
| Activity (binding) | = 2.35 % | Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR relative to estradiol | ChEMBL. | 25559213 |
| Activity (binding) | = 9.62 % | Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay relative to estradiol | ChEMBL. | 25559213 |
| EC50 (binding) | = 3.97 nM | Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay | ChEMBL. | 25559213 |
| EC50 (binding) | = 12.7 nM | Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR | ChEMBL. | 25559213 |
| EC50 (binding) | = 29.3 nM | Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay | ChEMBL. | 25559213 |
| EC50 (binding) | = 83.8 nM | Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR | ChEMBL. | 25559213 |
| IC50 (functional) | = 8.7 uM | Antiproliferative activity against human MCF7 cells assessed as reduction in cell growth after 96 hrs | ChEMBL. | 25559213 |
| IC50 (functional) | = 38.1 uM | Antiproliferative activity against human LoVo cells assessed as reduction in cell growth after 96 hrs | ChEMBL. | 25559213 |
| Inhibition (binding) | = 0.54 % | Displacement of [3H]estradiol from human full-length ERalpha after 18 to 24 hrs by relative binding affinity/competitive radiometric binding assay relative to estradiol | ChEMBL. | 25559213 |
| Inhibition (binding) | = 46 % | Displacement of [3H]estradiol from human full-length ERbeta after 18 to 24 hrs by relative binding affinity/competitive radiometric binding assay relative to estradiol | ChEMBL. | 25559213 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25559213 |
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: CHEMBL3409956
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.