Detailed information for compound 1654258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.519 | Formula: C21H25N5O4S
  • H donors: 2 H acceptors: 5 LogP: 0.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ccc(cc1)c1nc2CS(=O)(=O)Cc2c(n1)N1C[C@@H]2CC[C@H](C1)O2
  • InChi: 1S/C21H25N5O4S/c1-2-22-21(27)23-14-5-3-13(4-6-14)19-24-18-12-31(28,29)11-17(18)20(25-19)26-9-15-7-8-16(10-26)30-15/h3-6,15-16H,2,7-12H2,1H3,(H2,22,23,27)/t15-,16+
  • InChiKey: CHANNKWYSHJTBZ-IYBDPMFKSA-N  

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
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
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
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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative 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 tor1 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 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
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
Trypanosoma brucei 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_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
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, 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
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 major target of rapamycin (TOR) kinase 2, 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
Schistosoma japonicum 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
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
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 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
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
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 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
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
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 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
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
Neospora caninum Phosphatidylinositol 3-kinase tor2, related 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 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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 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 0.0304 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0372 0.4722
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0398 0.5047
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0789 0.0789
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0789 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0789 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0789 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.0547 0.6934
Onchocerca volvulus 0.0475 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0546 0.6922
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0789 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0243 0.3078
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0789 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0243 0.3078
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0547 0.6934
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.0547 0.6934
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0485 0.5
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0475 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0311 0.3945
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0475 1 1
Schistosoma mansoni tyrosinase precursor 0.0475 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0242 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0243 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0615 0.78
Onchocerca volvulus 0.0475 1 0.5
Onchocerca volvulus 0.0475 1 0.5
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0789 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0304 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0789 0.0789
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0546 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0311 0.3945
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0789 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0546 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0242 0.3066
Schistosoma mansoni tyrosinase precursor 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0546 0.6922
Loa Loa (eye worm) tyrosinase 1 0.0475 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Giardia lamblia GTOR 0.0054 0.0789 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0485 0.6145
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0789 0.0789
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0163 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0243 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0242 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0311 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0546 0.6922
Onchocerca volvulus 0.0475 1 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.0095 0.1204
Brugia malayi Common central domain of tyrosinase family protein 0.0475 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 84 nM Inhibition of mTOR-mediated AKT phosphorylation at Ser473 by cell based assay ChEMBL. 22765900
Inhibition (binding) = 18 % Inhibition of PI3Kalpha at 100 nM ChEMBL. 22765900
Ki (binding) = 7 nM Inhibition of mTOR ChEMBL. 22765900

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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