Detailed information for compound 1983237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.422 | Formula: C23H16F2N8O2
  • H donors: 1 H acceptors: 6 LogP: 2.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC[C@@H](N1c1ccn2c(n1)c(cn2)c1ccc(c(c1)F)c1n[nH]cn1)c1nc(C)ccc1F
  • InChi: 1S/C23H16F2N8O2/c1-12-2-5-16(24)20(29-12)18-10-35-23(34)33(18)19-6-7-32-22(30-19)15(9-28-32)13-3-4-14(17(25)8-13)21-26-11-27-31-21/h2-9,11,18H,10H2,1H3,(H,26,27,31)/t18-/m1/s1
  • InChiKey: OUTALUBDMLULSQ-GOSISDBHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
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
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.2796 0.207
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Echinococcus multilocularis 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 0.0029 0.3713 0.3713
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.7215 0.6934
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 1 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.201 0.1204
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4418 0.4418
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.7215 0.6934
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 1 1
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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.5205 0.5205
Leishmania major target of rapamycin (TOR) kinase 1, putative 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 0.004 0.6498 0.6498
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 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4418 0.4418
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3713 0.3713
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
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 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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.6498 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.8002 0.8002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.5 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.

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.