Detailed information for compound 2001570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.624 | Formula: C28H36N6O3
  • H donors: 1 H acceptors: 3 LogP: 3.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1CNC1CC1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
  • InChi: 1S/C28H36N6O3/c1-18-16-36-12-10-33(18)27-23-7-8-24(20-4-9-25(35-3)21(14-20)15-29-22-5-6-22)30-26(23)31-28(32-27)34-11-13-37-17-19(34)2/h4,7-9,14,18-19,22,29H,5-6,10-13,15-17H2,1-3H3/t18-,19-/m0/s1
  • InChiKey: QMWFGKLYOGJRIS-OALUTQOASA-N  


Substructure search Similarity search

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
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 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
Echinococcus granulosus 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
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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, 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 mexicana phosphatidylinositol 3 kinase, putative 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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative 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
Neospora caninum Phosphatidylinositol 3-kinase tor2, related 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
Trypanosoma brucei phosphatidylinositol 4-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
Leishmania donovani Phosphatidylinositol 3-kinase tor2 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
Leishmania braziliensis target of rapamycin (TOR) kinase 2, 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
Giardia lamblia GTOR 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
Leishmania infantum target of rapamycin (TOR) kinase 2, 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
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) 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
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative 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
Leishmania major target of rapamycin (TOR) kinase 1, putative 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
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 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
Trichomonas vaginalis PIKK family atypical protein kinase 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
Leishmania major target of rapamycin (TOR) kinase 2, 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
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
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 brucei Phosphatidylinositol 3-kinase tor1 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
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
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative 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
Toxoplasma gondii target of rapamycin (TOR), putative 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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 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
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
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
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
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 0.004 0.0381 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Brugia malayi vesicular acetylcholine transporter unc-17 0.0596 0.9926 0.9926
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0429 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.062 0.062
Schistosoma mansoni vesicular acetylcholine transporter 0.0596 0.9926 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.062 0.062
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.062 0.0625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0191 0.3078
Loa Loa (eye worm) hypothetical protein 0.06 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.062 0.062
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.043 0.043
Leishmania major C-8 sterol isomerase-like protein 0.06 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0239 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.062 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0245 0.3945
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.062 0.062
Giardia lamblia GTOR 0.0054 0.062 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.062 0.062
Echinococcus multilocularis vesicular acetylcholine transporter 0.0596 0.9926 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0429 0.6922
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.0075 0.0075
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0245 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.062 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0596 0.9926 0.9926
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.019 0.3066
Trypanosoma brucei C-8 sterol isomerase, putative 0.06 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.06 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0245 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0484 0.78
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0429 0.6922
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.043 0.043
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0596 0.9926 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.062 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.062 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0293 0.4722
Echinococcus granulosus vesicular acetylcholine transporter 0.0596 0.9926 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.019 0.3066
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.062 0.0625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0429 0.6922
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.043 0.043
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0191 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0313 0.5047
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0381 0.6145
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.062 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0191 0.3078
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0381 0.5
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.062 0.0625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0429 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0239 0.3855
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0128 0.0128
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.062 0.062
Loa Loa (eye worm) hypothetical protein 0.0307 0.4958 0.4958
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.019 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0191 0.3078

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 64 nM BindingDB_Patents: Alternative Enzyme Assay. The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibit phosphorylation by recombinant mTOR.Test compounds were prepared as 10 mM stock solutions in DMSO and diluted into water as required to give a range of final assay concentrations. Aliquots (2 ul) of each compound dilution were placed into a well of a Greiner 384-well low volume (LV) white polystyrene plate (Greiner Bio-one). A 10 ul mixture of recombinant purified mTOR enzyme, 1 uM biotinylated peptide substrate (Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2; Bachem UK Ltd), ATP (20 uM) in a buffer solution [comprising Tris-HCl pH7.4 buffer (50 mM), EGTA (0.1 mM), bovine serum albumin (0.5 mg/ml), DTT (1.25 mM) and manganese chloride (10 mM)] were added to the assay plates and incubated with compound for 2 hours at room temperature. 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

Bibliographic References

No literature references available for this target.

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