Detailed information for compound 2098841
Basic information
Technical information
- Name: Unnamed compound
- MW: 605.698 | Formula: C33H35NO8S
-
H donors: 3
H acceptors: 6
LogP: 4.58
Rotable bonds: 14
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1=C(c2ccc(cc2)O)C2OC1C(C2)S(=O)(=O)Oc1ccc(cc1)C
- InChi: 1S/C33H35NO8S/c1-21-8-18-26(19-9-21)42-43(39,40)28-20-27-31(22-12-16-25(35)17-13-22)32(33(28)41-27)23-10-14-24(15-11-23)34-29(36)6-4-2-3-5-7-30(37)38/h8-19,27-28,33,35H,2-7,20H2,1H3,(H,34,36)(H,37,38)
- InChiKey: KIGLGVWDAXXJSO-UHFFFAOYSA-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 2 (ER beta) | Starlite/ChEMBL | References |
| Homo sapiens | estrogen receptor 1 | 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 |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 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 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 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 | Nuclear hormone receptor-like 1 | 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-19 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 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-49 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 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 receptor NHR-88 | 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 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 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-3 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0016 | 0.5 | 0.5 | |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0016 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0016 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0016 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0016 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0016 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0016 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 0.52 uM | Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay | ChEMBL. | 25993269 |
| Efficacy (binding) | = -6 % | Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay relative to 17-beta estradiol | ChEMBL. | 25993269 |
| Efficacy (binding) | = 8 % | Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay relative to 17-beta estradiol | ChEMBL. | 25993269 |
| Efficacy (binding) | = 36 % | Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay relative to 17-beta estradiol | ChEMBL. | 25993269 |
| Efficacy (binding) | = 111 % | Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay relative to 17-beta estradiol | ChEMBL. | 25993269 |
| IC50 (binding) | = 1.08 uM | Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay | ChEMBL. | 25993269 |
| IC50 (functional) | = 60.5 uM | Antiproliferative activity against human MCF7 cells assessed as inhibition of cell viability after 72 hrs by MTT assay | ChEMBL. | 25993269 |
| Ki (binding) | = 87.32 nM | Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay | ChEMBL. | 25993269 |
| Ki (binding) | = 182.35 nM | Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay | ChEMBL. | 25993269 |
| RBA (binding) | = 1.7 % | Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay relative to estradiol | ChEMBL. | 25993269 |
| RBA (binding) | = 3.55 % | Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay relative to estradiol | ChEMBL. | 25993269 |
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: CHEMBL3589352
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.