Detailed information for compound 952579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.353 | Formula: C18H20BrN5O2S
  • H donors: 2 H acceptors: 3 LogP: 3.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc(/C=N/Nc2nc3CCSCc3c(n2)N2CCOCC2)ccc1O
  • InChi: 1S/C18H20BrN5O2S/c19-14-9-12(1-2-16(14)25)10-20-23-18-21-15-3-8-27-11-13(15)17(22-18)24-4-6-26-7-5-24/h1-2,9-10,25H,3-8,11H2,(H,21,22,23)/b20-10+
  • InChiKey: YPNNOIDFOUHPKJ-KEBDBYFISA-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
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 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
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
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 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
Leishmania major target of rapamycin (TOR) kinase 2, 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
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
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
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 upsteam TOR2 CDS (CaP19.9461) 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
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
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
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 FKBP-rapamycin associated protein (FRAP), putative 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
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
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
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 infantum target of rapamycin (TOR) kinase 2, 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
Leishmania major target of rapamycin (TOR) kinase 1, 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
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
Echinococcus granulosus FKBP12 rapamycin complex associated protein 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
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 mexicana phosphatidylinositol 3-kinase (tor2)-like protein 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
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
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
Loa Loa (eye worm) hypothetical protein 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
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
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
Leishmania infantum target of rapamycin (TOR) kinase 1, putative 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
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
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.9529 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0018 0 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0114 0.0119
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0018 0 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0.0114 0.0119
Brugia malayi Cytochrome P450 family protein 0.0027 0.2296 0.2296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3012 0.3078
Leishmania major cytochrome p450-like protein 0.0027 0.2296 0.2409
Loa Loa (eye worm) CYP4Cod1 0.0027 0.2296 0.2296
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.9529 0.9529
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0018 0.0114 0.0119
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.9529 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0018 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 0.2296 0.2296
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0114 0.0114
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.5899 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0018 0 0.5
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.6642 0.697
Trypanosoma brucei cytochrome P450, putative 0.0027 0.2296 0.2409
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6922
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0018 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3012 0.3078
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0114 0.0114
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.9529 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.1247 0.1309
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0018 0.0114 0.0119
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3001 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3001 0.3066
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.2296 0.2409
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6922
Leishmania major phosphatidylinositol 3-kinase, putative 0.0018 0.0114 0.0119
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.9529 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.9529 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0018 0 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.9529 1
Giardia lamblia GTOR 0.0054 0.9529 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.9529 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.9529 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.2296 0.2296
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.3828 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.4559 0.4722
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0018 0 0.5
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.9529 1
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.2296 0.2409
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.3744 0.3855
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0018 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0018 0 0.5
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0114 0.0119
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6922
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.6642 0.697
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.9529 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.9529 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.663 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3012 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3001 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0018 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0114 0.0119
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0.0114 0.0119
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0018 0 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.9529 0.9529
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.4865 0.5047
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.6642 0.697
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.3828 0.3945
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3012 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.3828 0.3945
Mycobacterium leprae Conserved hypothetical protein 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.3744 0.3855
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.2296 0.2296
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.5899 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.9529 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0018 0.0114 0.0119
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.7458 0.78
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0018 0 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.9529 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0018 0 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.2062 0.2164
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.2296 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0018 0 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.9529 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.94 uM Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 25468038
Inhibition (binding) = 18.8 % Inhibition of PI3K-alpha (unknown origin) using l-alpha-phosphatidylinositol as substrate at 10 uM after 60 mins by luminescence assay ChEMBL. 25468038
Inhibition (binding) = 70.4 % Inhibition of mTOR kinase (unknown origin) at 10 uM after 1 hr by TR-FRET assay ChEMBL. 25468038

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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