Detailed information for compound 1514231

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.533 | Formula: C24H30N6O3
  • H donors: 2 H acceptors: 4 LogP: 1.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC[C@]1(C)OCc2c1nc(nc2N1CCOC[C@@H]1C)c1ccc(cc1)NC(=O)NCC
  • InChi: 1S/C24H30N6O3/c1-4-26-23(31)27-18-8-6-17(7-9-18)21-28-20-19(15-33-24(20,3)10-5-11-25)22(29-21)30-12-13-32-14-16(30)2/h6-9,16H,4-5,10,12-15H2,1-3H3,(H2,26,27,31)/t16-,24-/m0/s1
  • InChiKey: AOIIPRRAWWVKKQ-FYSMJZIKSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Giardia lamblia GTOR 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
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 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
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 congolense Phosphatidylinositol 3-kinase tor2 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 frameshifted from upsteam TOR2 CDS (CaP19.9461) 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 major target of rapamycin (TOR) kinase 1, 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 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
Leishmania mexicana phosphatidylinositol 3 kinase, putative 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
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
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein 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
Trypanosoma brucei phosphatidylinositol 3-kinase tor, 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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 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 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
Loa Loa (eye worm) phosphatidylinositol 3 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
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
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
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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 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
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
Trichomonas vaginalis PIKK family atypical protein kinase 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
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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 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
Trypanosoma brucei phosphatidylinositol 4-kinase, 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
Schistosoma mansoni metabotropic glutamate receptor 0.0219 0.3702 0.3772
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.039 0.6514
Echinococcus granulosus GPCR family 3 C terminal 0.0073 0.0949 0.0601
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0187 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0187 0.1267
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0073 0.0949 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0073 0.0949 1
Giardia lamblia GTOR 0.0054 0.0599 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.039 0.556
Echinococcus multilocularis GPCR, family 3, C terminal 0.0073 0.0949 0.0601
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Brugia malayi metabotropic glutamate receptor type 2 0.0219 0.3702 0.4342
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.039 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.039 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0599 1
Loa Loa (eye worm) glutamate receptor 0.0448 0.8043 0.7968
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0599 0.0237
Brugia malayi Receptor family ligand binding region containing protein 0.0115 0.1745 0.1792
Loa Loa (eye worm) hypothetical protein 0.0073 0.0949 0.0601
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0128 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0128 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0599 0.0237
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0599 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0599 0.0298
Loa Loa (eye worm) hypothetical protein 0.0115 0.1745 0.1427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.039 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0115 0.1745 0.1427
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0128 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0262 0.2856
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.051 0.9204 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0181 0.1138
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0376 0.6668 0.654
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0599 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0599 0.0237
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0599 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0406 0.7247 0.8962
Schistosoma mansoni hypothetical protein 0.0073 0.0949 0.0655
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.039 0.0865
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0337 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0337 0.444
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.039 0.0865
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0599 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0599 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0115 0.1745 0.1427
Brugia malayi Metabotropic glutamate receptor precursor. 0.0448 0.8043 1
Schistosoma mansoni metabotropic glutamate receptor 0.0376 0.6668 0.713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0187 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0449 0.6827
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0599 0.0259
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0059 0.0985
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0128 0.0018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.039 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0181 0.1138
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0599 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0376 0.6668 0.654
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0073 0.0949 0.0754
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.024 0.2387
Loa Loa (eye worm) glutamate receptor 0.0176 0.2906 0.2633
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0599 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of mTor in human NCI-PC3 cells assessed as inhibition of Akt phosphorylation at serine473 by electrochemiluminescence assay ChEMBL. 21495671
IC50 (binding) = 15 nM Inhibition of mTOR in human NCI-PC3 cells assessed as inhibition of p70S6k phosphorylation by electrochemiluminescence assay ChEMBL. 21495671
IC50 (functional) = 74 nM Antiproliferative activity against human PC3 cells after 3 days by CellTiter-Glo luminescent cell viability assay ChEMBL. 21495671
IC50 (functional) = 193 nM Antiproliferative activity against human MCF7 cells expressing neo/Her2 after 3 days by CellTiter-Glo luminescent cell viability assay ChEMBL. 21495671
Ki (binding) = 1.3 nM Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay ChEMBL. 21495671

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21495671

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

1 literature reference was collected for this gene.

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