Detailed information for compound 919968
Basic information
Technical information
- Name: Unnamed compound
- MW: 532.563 | Formula: C29H29FN4O5
-
H donors: 2
H acceptors: 4
LogP: 3.69
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: CNC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2F)c1ccc(cc1)C(=O)N1CCOCC1)(C)C
- InChi: 1S/C29H29FN4O5/c1-29(2,27(36)33-28(37)31-3)23-19-5-4-6-21(30)24(19)39-25-20(23)11-12-22(32-25)17-7-9-18(10-8-17)26(35)34-13-15-38-16-14-34/h4-12,23H,13-16H2,1-3H3,(H2,31,33,36,37)/t23-/m0/s1
- InChiKey: NPOGEJLUGFZKIX-QHCPKHFHSA-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 | nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) | Starlite/ChEMBL | References |
| Homo sapiens | progesterone receptor | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0018 | 0.5653 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0018 | 0.5653 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0018 | 0.5653 | 0.5653 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0018 | 0.5653 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0018 | 0.5653 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0018 | 0.5653 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0013 | 0 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0018 | 0.5653 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0018 | 0.5653 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | ecdysteroid receptor | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | nuclear hormone receptor | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0018 | 0.5653 | 0.5653 |
| Onchocerca volvulus | 0.0018 | 0.5653 | 1 | |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0018 | 0.5653 | 1 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0013 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | steroid hormone receptor | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0018 | 0.5653 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0018 | 0.5653 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0018 | 0.5653 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.5653 | 0.5653 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0018 | 0.5653 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0018 | 0.5653 | 0.5653 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0018 | 0.5653 | 0.5653 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0022 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0018 | 0.5653 | 0.5653 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0018 | 0.5653 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0018 | 0.5653 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0018 | 0.5653 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0018 | 0.5653 | 0.5653 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 66 % | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-selectin transrepression by luciferase reporter gene assay relative to dexamethasone | ChEMBL. | 24980053 |
| Activity (binding) | = 67 % | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay relative to dexamethasone | ChEMBL. | 24980053 |
| Activity (binding) | = 77 % | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay relative to dexamethasone | ChEMBL. | 24980053 |
| Activity (binding) | = 89 % | Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA relative to dexamethasone | ChEMBL. | 24980053 |
| EC50 (binding) | = 10.7 nM | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay | ChEMBL. | 24980053 |
| EC50 (binding) | = 16.1 nM | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-selectin transrepression by luciferase reporter gene assay | ChEMBL. | 24980053 |
| EC50 (binding) | = 302 nM | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1 transactivation by luciferase reporter gene assay | ChEMBL. | 24980053 |
| EC50 (binding) | = 1035 nM | Agonist activity at glucocorticoid receptor in human whole blood assessed as inhibition of LPS-induced TNF production incubated for 20 hrs prior to LPS challenge measured after 5 hrs by ELISA | ChEMBL. | 24980053 |
| Ki (binding) | = 6.9 nM | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay | ChEMBL. | 24980053 |
| Ki (binding) | = 1168 nM | Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay | ChEMBL. | 24980053 |
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: CHEMBL3315057
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.