Detailed information for compound 1831394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.587 | Formula: C27H26F3N5O4S
  • H donors: 2 H acceptors: 5 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ncc(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c1cc2c(C)nc(cc2n(c1=O)C1CCCC1)N
  • InChi: 1S/C27H26F3N5O4S/c1-15-20-12-21(26(36)35(18-5-3-4-6-18)23(20)13-24(31)33-15)16-11-22(25(39-2)32-14-16)34-40(37,38)19-9-7-17(8-10-19)27(28,29)30/h7-14,18,34H,3-6H2,1-2H3,(H2,31,33)
  • InChiKey: FDMYOEAMRHHXRR-UHFFFAOYSA-N  


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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 phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha Starlite/ChEMBL References
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
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
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 phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, 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
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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 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
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
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
Loa Loa (eye worm) phosphatidylinositol 3 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 phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
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:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Toxoplasma gondii target of rapamycin (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
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
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
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
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 multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
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 frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani Phosphatidylinositol 3-kinase tor2 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
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 mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3 kinase, 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
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 1, 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
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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
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
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 (tor2)-like protein 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
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
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
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 phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.119 0.0953
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3908 0.362
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0002
Giardia lamblia Kinase, CMGC MAPK 0.0212 0.9296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0177
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0212 0.9296 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.4438 0.911
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0479 0.0159
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Echinococcus granulosus mitogen activated protein kinase 0.0212 0.9296 0.9163
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0122 0.4789 0.497
Loa Loa (eye worm) hypothetical protein 0.0042 0.0782 0.0319
Trypanosoma cruzi target of rapamycin kinase 3 0.0047 0.1034 0.0606
Loa Loa (eye worm) phosphatidylinositol 3 0.0058 0.1587 0.1235
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0002
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0085 0.2936 0.2902
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1396
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0029 0.0156 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0002
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.008 0.2704 0.1328
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0776
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0212 0.9296 1
Entamoeba histolytica hypothetical protein 0.0098 0.358 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.4789 0.4875
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0043 0.0851 0.0575
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0212 0.9296 1
Trichomonas vaginalis CMGC family protein kinase 0.0212 0.9296 1
Brugia malayi MAP kinase sur-1 0.0212 0.9296 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.008 0.2704 0.2194
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0122 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0058 0.1587 0.1707
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0058 0.1587 0.0804
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0058 0.1587 0.067
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0212 0.9296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0177
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0693 0.0399
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0056 0.1496 0.1637
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0058 0.1587 0.1869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0635 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0212 0.9296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0479 0.0159
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.008 0.2704 0.1328
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0043 0.0851 0.0575
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1396
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.8792 0.9426
Echinococcus multilocularis mitogen activated protein kinase 3 0.0212 0.9296 0.9163
Schistosoma mansoni serine/threonine protein kinase 0.0212 0.9296 0.9231
Trichomonas vaginalis PIKK family atypical protein kinase 0.0058 0.1587 0.1396
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0047 0.1034 0.1112
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0085 0.2936 0.2902
Loa Loa (eye worm) hypothetical protein 0.008 0.2704 0.2505
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0776
Giardia lamblia GTOR 0.0058 0.1587 0.1473
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0058 0.1587 0.1707
Echinococcus multilocularis mitogen activated protein kinase 0.0212 0.9296 0.9163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0122 0.4789 0.4662
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0058 0.1587 0.0871
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0043 0.0851 0.0398
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0212 0.9296 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0058 0.1587 0.1235
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0058 0.1587 0.1235
Trichomonas vaginalis CMGC family protein kinase 0.0212 0.9296 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0058 0.1587 0.1869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0776
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0058 0.1587 0.067
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.4789 0.4875
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0122 0.4789 0.497
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0212 0.9296 1
Trypanosoma brucei protein kinase, putative 0.0212 0.9296 1
Trichomonas vaginalis CMGC family protein kinase 0.0212 0.9296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0776
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0212 0.9296 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0043 0.0851 0.0575
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0061 0.1728 0.1628
Echinococcus granulosus mitogen activated protein kinase 3 0.0212 0.9296 0.9163
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0892 0.062
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0212 0.9296 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0043 0.0851 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0495 0.0177
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0098 0.358 0.6931
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1032 0.0776
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0122 0.4789 0.497
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0212 0.9296 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0338 0.0002

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 78.2 nM Inhibition of mTOR (unknown origin) after 40 mins by TR-FRET assay ChEMBL. 24433860
IC50 (binding) = 174.88 nM Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay ChEMBL. 24433860

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

1 literature reference was collected for this gene.

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