Detailed information for compound 1977338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.569 | Formula: C26H31N7O3
  • H donors: 2 H acceptors: 4 LogP: 2.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1COCCN1c1nc2nc(ccc2c(n1)N1CCOC[C@@H]1C)c1ccc2c(c1)NCCNC2=O
  • InChi: 1S/C26H31N7O3/c1-16-14-35-11-9-32(16)24-20-5-6-21(18-3-4-19-22(13-18)27-7-8-28-25(19)34)29-23(20)30-26(31-24)33-10-12-36-15-17(33)2/h3-6,13,16-17,27H,7-12,14-15H2,1-2H3,(H,28,34)/t16-,17-/m0/s1
  • InChiKey: CRDNWJLNQAZYLJ-IRXDYDNUSA-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
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
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
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
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 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
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
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 cruzi 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
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
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
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
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, 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
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) 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
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 frameshifted from upsteam TOR2 CDS (CaP19.9461) 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 3-kinase tor, 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
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) 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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), 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 4-kinase, putative 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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, 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
Toxoplasma gondii target of rapamycin (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 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
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
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
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative 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 0.0032 0.0008 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0027 1
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Loa Loa (eye worm) peptidase family M13 containing protein 0.2613 0.2173 0.2152
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0008 0.1138
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Loa Loa (eye worm) hypothetical protein 0.3536 0.2947 0.2928
Schistosoma mansoni neprilysin-2 (M13 family) 0.1784 0.1478 0.4968
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0027 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.3536 0.2947 1
Loa Loa (eye worm) hypothetical protein 0.2613 0.2173 0.2152
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0027 1
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0861 0.0704 0.2318
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0027 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0006 0.0018
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0017 0.556
Loa Loa (eye worm) hypothetical protein 0.3536 0.2947 0.2928
Mycobacterium leprae probable zinc metalloprotease 0.3536 0.2947 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.3536 0.2947 0.2928
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0027 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.1784 0.1478 0.4968
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Brugia malayi Peptidase family M13 containing protein 0.3536 0.2947 0.2928
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Giardia lamblia GTOR 0.0054 0.0027 0.5
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0017 0.6514
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.3536 0.2947 1
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0861 0.0704 0.2318
Brugia malayi peptidase family M13 containing protein 0.0861 0.0704 0.0679
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0011 0.2387
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0923 0.0755 0.2495
Loa Loa (eye worm) hypothetical protein 0.2613 0.2173 0.2152
Loa Loa (eye worm) hypothetical protein 0.3536 0.2947 0.2928
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0003 0.0985
Loa Loa (eye worm) hypothetical protein 0.1752 0.145 0.1428
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0027 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0006 0.0018
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1784 0.1478 0.4968
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0027 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0012 0.2856
Schistosoma mansoni endothelin-converting enzyme-related 0.0861 0.0704 0.2318
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1784 0.1478 0.4968
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Onchocerca volvulus 0.1752 0.145 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0008 0.1267
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0027 1
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Echinococcus multilocularis endothelin converting enzyme 1 0.3536 0.2947 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0008 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0006 0.0018
Toxoplasma gondii peptidase family M13 protein 0.3536 0.2947 1
Loa Loa (eye worm) zinc metallopeptidase 4 0.0861 0.0704 0.0679
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0027 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.002 0.6827
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0017 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0017 0.556
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.3536 0.2947 0.5
Loa Loa (eye worm) hypothetical protein 0.2675 0.2224 0.2204
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0861 0.0704 0.2318
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0861 0.0704 0.2318
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0015 0.444
Loa Loa (eye worm) hypothetical protein 0.2613 0.2173 0.2152
Mycobacterium ulcerans zinc metalloprotease 0.3536 0.2947 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0017 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0008 0.1138
Loa Loa (eye worm) peptidase family M13 containing protein 0.2613 0.2173 0.2152
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.1784 0.1478 0.4968
Loa Loa (eye worm) hypothetical protein 0.2613 0.2173 0.2152
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0861 0.0704 0.2318
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0006 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0017 0.556
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0027 0.5
Schistosoma mansoni neprilysin 0.0923 0.0755 0.2495
Loa Loa (eye worm) angiotensin-converting enzyme family protein 1.1947 1 1
Schistosoma mansoni hypothetical protein 0.0923 0.0755 0.2495
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0027 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.9 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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