Detailed information for compound 1982279

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.486 | Formula: C22H21N3O2S
  • H donors: 1 H acceptors: 4 LogP: 3.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nccc(c1C#Cc1ccc(nc1C)N)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H21N3O2S/c1-4-21-20(11-7-16-8-12-22(23)25-15(16)2)19(13-14-24-21)17-5-9-18(10-6-17)28(3,26)27/h5-6,8-10,12-14H,4H2,1-3H3,(H2,23,25)
  • InChiKey: YPOSHBMOWZCDKY-UHFFFAOYSA-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 No 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
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 brucei phosphatidylinositol 3-kinase tor, 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
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
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, 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
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
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 major target of rapamycin (TOR) kinase 2, 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
Loa Loa (eye worm) hypothetical protein 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 mexicana phosphatidylinositol 3-kinase (tor2)-like protein 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 infantum target of rapamycin (TOR) kinase 2, 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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, 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
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
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
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 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 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
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
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 ko:K07203 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 congolense 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
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
Leishmania mexicana phosphatidylinositol 3 kinase, 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
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 major target of rapamycin (TOR) kinase 1, 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
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 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
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

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
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0332 0.0025
Trypanosoma brucei Aminopeptidase M1, putative 0.0052 0.0308 0.9281
Onchocerca volvulus Phospholipase A2 homolog 0.0382 0.3759 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0332 1
Trypanosoma brucei aminopeptidase, putative 0.0052 0.0308 0.9281
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Mycobacterium ulcerans aminopeptidase N PepN 0.0052 0.0308 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0145 0.2856
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0052 0.0308 0.7937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0103 0.1267
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0332 0.0025
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0052 0.0308 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0979 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0052 0.0308 0.9088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.01 0.1138
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0071 0.0018
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0052 0.0308 0.9088
Trypanosoma brucei Aminopeptidase M1, putative 0.0052 0.0308 0.9281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0103 0.1267
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0052 0.0308 0.9281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0071 0.0018
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0052 0.0308 0.7937
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.0033 0.0985
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0052 0.0308 0.5
Brugia malayi Phospholipase A2 family protein 0.0382 0.3759 0.8293
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0216 0.556
Giardia lamblia GTOR 0.0054 0.0332 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0052 0.0308 0.7937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0071 0.0018
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0979 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0216 0.6514
Mycobacterium ulcerans aminopeptidase N PepN 0.0052 0.0308 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0332 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0332 1
Trypanosoma cruzi aminopeptidase, putative 0.0052 0.0308 0.7937
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0332 0.0025
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Loa Loa (eye worm) hypothetical protein 0.0382 0.3759 0.3561
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0103 0.1267
Toxoplasma gondii aminopeptidase n, putative 0.0052 0.0308 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0052 0.0308 0.7937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0071 0.0018
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0052 0.0308 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0052 0.0308 0.7937
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0332 0.0057
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0052 0.0308 0.7937
Loa Loa (eye worm) hypothetical protein 0.0382 0.3759 0.3561
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0216 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0216 0.556
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0052 0.0308 0.7937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0216 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0133 0.2387
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0052 0.0308 0.9088
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.01 0.1138
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0332 0.0025
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0052 0.0308 0.7937
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0332 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0216 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0249 0.6827
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0052 0.0308 0.5
Toxoplasma gondii aminopeptidase N, putative 0.0052 0.0308 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0332 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0052 0.0308 0.7937
Onchocerca volvulus Phospholipase A2 homolog 0.0382 0.3759 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0979 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0052 0.0308 0.7937
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444
Brugia malayi hypothetical protein 0.045 0.447 1
Trypanosoma cruzi aminopeptidase, putative 0.0052 0.0308 0.7937
Toxoplasma gondii aminopeptidase N protein 0.0052 0.0308 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0186 0.444

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM BindingDB_Patents: TR-FRET Assay. Kinase reaction conditions:400 nM GFP-4E-BP1, 8 uM ATP, -150 ng/mL mTOR, 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, 10 mM MnC12, and variable amounts of test compounds.Preparation of Reagents:Note: Thaw and keep mTOR, the substrate, ATP, and the antibody on ice prior to making working dilutions. Working dilutions of these components can be kept at room temperature for short periods of time the day of use.1. Add 2 ml of 5X Assay Buffer to 8 ml water to prepare 10 ml of IX Assay Buffer. Note: The concentration of IX Assay Buffer is 50 mM HEPES pH 7.5, 0.01% Polysorbate 20, 1 mM EGTA, and 10 mM MnC12.2. Prepare Antibody/EDTA Solution by first adding 2.75 ul of Tb-anti p4E-BPl Antibody to 2397 ul of LanthaScreenTM TR-FRET Dilution Buffer. Then, add 100 ul of 0.5 M EDTA. 3. Prepare 4X Substrate/Enzyme Solution by first adding 72 ul of GFP-4E-BP1 (22 uM) to 926 ul of IX Assay Buffer. Then, add 1.6 ul of mTOR (0.45 mg/mL). 4. 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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