Detailed information for compound 2001576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.725 | Formula: C33H42N6O3
  • H donors: 1 H acceptors: 3 LogP: 4.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1CNC1(C#C)CCCCC1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C
  • InChi: 1S/C33H42N6O3/c1-5-33(13-7-6-8-14-33)34-20-26-19-25(9-12-29(26)40-4)28-11-10-27-30(35-28)36-32(39-16-18-42-22-24(39)3)37-31(27)38-15-17-41-21-23(38)2/h1,9-12,19,23-24,34H,6-8,13-18,20-22H2,2-4H3/t23-,24-/m0/s1
  • InChiKey: KKQILZMBUFXGDU-ZEQRLZLVSA-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
Giardia lamblia GTOR 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
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
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
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 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
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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 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
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
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
Leishmania major 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
Loa Loa (eye worm) phosphatidylinositol 3 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
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
Trypanosoma brucei phosphatidylinositol 4-kinase, 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
Trypanosoma congolense 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
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
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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 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 major 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
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
Trypanosoma brucei gambiense 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
Neospora caninum Phosphatidylinositol 3-kinase tor2, related 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
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
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
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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 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
Trypanosoma congolense 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
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
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
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 0.0046 0.3186 0.6827
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1324 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.2762 0.556
Giardia lamblia GTOR 0.0054 0.4249 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.4249 1
Echinococcus multilocularis adam 0.0046 0.3164 0.2784
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0024 0.0254 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0906 0.0018
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0046 0.3164 0.2784
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.4249 0.5
Loa Loa (eye worm) disintegrin family protein 0.0071 0.6455 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1324 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.2762 0.556
Schistosoma mansoni hypothetical protein 0.0028 0.0791 0.0279
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0906 0.0018
Loa Loa (eye worm) hypothetical protein 0.0026 0.0527 0.044
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.4249 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.4249 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.4249 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0024 0.0254 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.4249 0.3929
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0418 0.0985
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.4249 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.4249 0.4099
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.2768 0.6514
Brugia malayi Matrixin family protein 0.0049 0.3478 0.3308
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.2762 0.556
Loa Loa (eye worm) reprolysin 0.0026 0.0527 0.044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.1699 0.2387
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.2762 0.556
Echinococcus granulosus disintegrin and metalloproteinase 0.0097 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1324 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.2762 0.556
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.4249 0.3929
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.4249 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.4249 0.3929
Loa Loa (eye worm) matrixin family protein 0.0049 0.3478 0.52
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1856 0.2856
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.4249 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0065 0.5647 0.5405
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.4249 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1281 0.1138
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Echinococcus granulosus adam 0.0046 0.3164 0.2784
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0906 0.0018
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0073 0.6751 0.657
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.1281 0.1138
Loa Loa (eye worm) hypothetical protein 0.0065 0.5647 0.8697
Echinococcus multilocularis disintegrin and metalloproteinase 0.0097 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0048 0.3363 0.2994
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.4249 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0065 0.5647 0.5405
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.4249 0.6443
Brugia malayi Hemopexin family protein 0.0028 0.0791 0.0551
Onchocerca volvulus Matrix metalloproteinase homolog 0.0045 0.2941 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0073 0.6751 0.657
Onchocerca volvulus Matrilysin homolog 0.0045 0.2941 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.2387 0.444
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.2387 0.5
Schistosoma mansoni dihydroceramide desaturase 0.0097 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.4249 1
Loa Loa (eye worm) matrixin family protein 0.0045 0.2941 0.4333
Brugia malayi hypothetical protein 0.0046 0.3164 0.2986
Mycobacterium ulcerans hydrolase 0.0024 0.0254 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0906 0.0018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 60 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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