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 |
|---|---|---|---|---|
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0147 | 1 | 1 |
| Echinococcus granulosus | ribosomal protein S6 kinase alpha 3 | 0.0118 | 0.5824 | 0.5824 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0147 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0147 | 1 | 1 |
| Leishmania major | rac serine-threonine kinase, putative,protein kinase, putative | 0.0101 | 0.34 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | AGC/RSK/RSK protein kinase | 0.0118 | 0.5824 | 0.5824 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0147 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0147 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0147 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0147 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0147 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0147 | 1 | 0.5 |
| Brugia malayi | ribosomal protein S6 kinase alpha 3 | 0.0101 | 0.34 | 0.34 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0147 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 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 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0118 | 0.5824 | 0.5824 |
| Brugia malayi | nuclear hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Giardia lamblia | Kinase, AGC AKT | 0.0101 | 0.34 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0147 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0147 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0147 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | ribosomal protein S6 kinase alpha 3 | 0.0118 | 0.5824 | 0.5824 |
| Onchocerca volvulus | 0.0147 | 1 | 0.5 | |
| Brugia malayi | steroid hormone receptor | 0.0147 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0147 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0147 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0147 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0147 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0147 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0147 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 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.