Detailed information for compound 1974985
Basic information
Technical information
- Name: Unnamed compound
- MW: 431.49 | Formula: C23H25N7O2
-
H donors: 2
H acceptors: 5
LogP: 1.94
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OCCN1C[C@@H](N(C1=O)c1ccn2c(n1)c(cn2)c1ccc(cc1)c1ncc[nH]1)C(C)C
- InChi: 1S/C23H25N7O2/c1-15(2)19-14-28(11-12-31)23(32)30(19)20-7-10-29-22(27-20)18(13-26-29)16-3-5-17(6-4-16)21-24-8-9-25-21/h3-10,13,15,19,31H,11-12,14H2,1-2H3,(H,24,25)/t19-/m1/s1
- InChiKey: HIUFWUFJGXYWGE-LJQANCHMSA-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 | mechanistic target of rapamycin (serine/threonine kinase) | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0032 | 0.4499 | 0.4499 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3713 | 0.3713 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3713 | 0.3713 |
| Trypanosoma brucei | target of rapamycin kinase 3, putative | 0.0043 | 0.7215 | 0.6934 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3702 | 0.3702 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0043 | 0.7204 | 0.7204 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0032 | 0.4418 | 0.4418 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0018 | 0.0916 | 0.0916 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trypanosoma brucei | Phosphatidylinositol 3-kinase tor1 | 0.0054 | 1 | 1 |
| Toxoplasma gondii | target of rapamycin (TOR), putative | 0.004 | 0.6498 | 0.5 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0046 | 0.8002 | 0.8002 |
| Schistosoma mansoni | ataxia telangiectasia mutated (atm)-related | 0.0054 | 1 | 1 |
| Echinococcus granulosus | FKBP12 rapamycin complex associated protein | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0043 | 0.7204 | 0.7204 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0043 | 0.7204 | 0.7204 |
| Leishmania major | target of rapamycin (TOR) kinase 2, putative | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | Phosphatidylinositol 3-kinase tor2 | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0018 | 0.0916 | 0.0916 |
| Giardia lamblia | GTOR | 0.0054 | 1 | 0.5 |
| Echinococcus multilocularis | FKBP12 rapamycin complex associated protein | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0018 | 0.0916 | 0.0916 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3702 | 0.3702 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0032 | 0.4499 | 0.4499 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0032 | 0.4499 | 0.4499 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase tor, putative | 0.0026 | 0.2796 | 0.207 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0043 | 0.7204 | 0.7204 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0018 | 0.0916 | 0.0916 |
| Trypanosoma brucei | phosphatidylinositol 4-kinase, putative | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Leishmania major | target of rapamycin (TOR) kinase 1, putative | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0035 | 0.5205 | 0.5205 |
| Entamoeba histolytica | FKBP-rapamycin associated protein (FRAP), putative | 0.0054 | 1 | 0.5 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3702 | 0.3702 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3713 | 0.3713 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0036 | 0.5501 | 0.5501 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0018 | 0.0916 | 0.0916 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.004 | 0.6498 | 0.6498 |
| Trypanosoma cruzi | Phosphatidylinositol 3-kinase tor1 | 0.0054 | 1 | 1 |
| Leishmania major | target of rapamycin kinase (TOR) kinase 3 | 0.0043 | 0.7215 | 0.6934 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0032 | 0.4418 | 0.4418 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0029 | 0.3713 | 0.3713 |
| Trypanosoma cruzi | target of rapamycin kinase 3 | 0.0043 | 0.7215 | 0.6934 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0043 | 0.7204 | 0.7204 |
| Trypanosoma brucei | FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative | 0.0023 | 0.201 | 0.1204 |
| Entamoeba histolytica | phosphatidylinositol3-kinaseTor2, putative | 0.0054 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.7 nM | BindingDB_Patents: Kinase Assay. The ability of compounds of Formula I to inhibit mTOR was determined in a radioactive filtration assay that measures the transfer of radiolabeled phosphate from [gamma-33P]ATP to the protein substrate 4E-BP1. Compounds were first prepared at 50x the top dose of 10,000 nM and serially diluted 3-fold in DMSO to give ten dose dilution series. Assays were conducted in 96-well polypropylene U-bottom plates in 40 uL (final volume) assay mixtures that contained 50 mM K+HEPES, pH 7.5, 1 mM EGTA, 0.005% Tween-20, 10 mM MnCl2, 2.5 mM DTT, 2% DMSO (final concentration with compound), 10 uM [gamma-33P]ATP (50 uCi/mL), 5 uM 4E-BP1 and 5 nM mTOR, which was added last to initiate the assay. Each plate contained appropriate high (uninhibited) and low (prequenched) controls as well as a reference compound. Incubations were carried out at 22 C. for 45 minutes, after which the reaction was stopped by the addition of 100 uL aliquots of 25% TCA. | 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.
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