Detailed information for compound 1996680
Basic information
Technical information
- Name: Unnamed compound
- MW: 459.543 | Formula: C25H29N7O2
-
H donors: 2
H acceptors: 4
LogP: 2.76
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCCn1c(NC(=O)c2ccc3c(n2)n2[C@@H](C)[C@@H](C)NC(=O)c2c3)nc2c1cccc2)C
- InChi: 1S/C25H29N7O2/c1-15-16(2)32-21(24(34)26-15)14-17-10-11-19(27-22(17)32)23(33)29-25-28-18-8-5-6-9-20(18)31(25)13-7-12-30(3)4/h5-6,8-11,14-16H,7,12-13H2,1-4H3,(H,26,34)(H,28,29,33)/t15-,16+/m1/s1
- InChiKey: HZICFZZGLWKOAR-CVEARBPZSA-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 | ribosomal protein S6 kinase, 90kDa, polypeptide 3 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0147 | 1 | 1 |
| Onchocerca volvulus | 0.0147 | 1 | 0.5 | |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0147 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0147 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0147 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0147 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0147 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0147 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0118 | 0.5824 | 0.5824 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0147 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | ribosomal protein S6 kinase alpha 3 | 0.0118 | 0.5824 | 0.5824 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0147 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | AGC/RSK/RSK protein kinase | 0.0118 | 0.5824 | 0.5824 |
| Schistosoma mansoni | coup transcription factor | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0147 | 1 | 1 |
| Leishmania major | rac serine-threonine kinase, putative,protein kinase, putative | 0.0101 | 0.34 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0147 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Brugia malayi | ribosomal protein S6 kinase alpha 3 | 0.0101 | 0.34 | 0.34 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0147 | 1 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0147 | 1 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0147 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0147 | 1 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0147 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0147 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0147 | 1 | 1 |
| Echinococcus granulosus | ribosomal protein S6 kinase alpha 3 | 0.0118 | 0.5824 | 0.5824 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0147 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0147 | 1 | 1 |
| Giardia lamblia | Kinase, AGC AKT | 0.0101 | 0.34 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0147 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 29 nM | BindingDB_Patents: Kinase Glo Assay. Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 uM ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%.The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase. | ChEMBL. | No reference |
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
No external resources registered for this compound
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.