Detailed information for compound 1714000

Basic information

Technical information
  • TDR Targets ID: 1714000
  • Name: ethyl 2-[[7-[6-(1,3-benzodioxol-5-ylmethylami no)-6-oxohexyl]-8-oxo-[1,3]dioxolo[4,5-g]quin azolin-6-yl]sulfanyl]acetate
  • MW: 555.599 | Formula: C27H29N3O8S
  • H donors: 1 H acceptors: 3 LogP: 3.55 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CSc1nc2cc3OCOc3cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C27H29N3O8S/c1-2-34-25(32)14-39-27-29-19-12-23-22(37-16-38-23)11-18(19)26(33)30(27)9-5-3-4-6-24(31)28-13-17-7-8-20-21(10-17)36-15-35-20/h7-8,10-12H,2-6,9,13-16H2,1H3,(H,28,31)
  • InChiKey: XLWMGOWTLNETOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[7-[6-(1,3-benzodioxol-5-ylmethylamino)-6-oxo-hexyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetate
  • 2-[[7-[6-(1,3-benzodioxol-5-ylmethylamino)-6-oxohexyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio]acetic acid ethyl ester
  • 2-[[7-[6-(1,3-benzodioxol-5-ylmethylamino)-6-keto-hexyl]-8-keto-[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio]acetic acid ethyl ester
  • ethyl 2-[[7-[6-(1,3-benzodioxol-5-ylmethylamino)-6-oxo-hexyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]ethanoate
  • K284-5761
  • NCGC00138697-01
  • UNM000000865901

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 japonicum FKBP12-rapamycin complex-associated protein, putative 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
Leishmania mexicana phosphatidylinositol 3 kinase, 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 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
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 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
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
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
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
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
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 major 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
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
Leishmania infantum target of rapamycin (TOR) kinase 1, putative 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
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
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative 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 major target of rapamycin (TOR) kinase 2, 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
Trichomonas vaginalis PIKK family atypical protein kinase 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
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 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
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
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) 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 gambiense phosphatidylinositol 3 kinase, putative 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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 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
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
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 congolense Phosphatidylinositol 3-kinase tor2 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
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
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
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
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 0.0029 0.3702 0.3702
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0036 0.5324 0.4852
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0036 0.5324 0.4852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4499 0.4499
Brugia malayi hypothetical protein 0.0025 0.2583 0.23
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4418 0.4418
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.7676 0.7441
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0036 0.5324 0.4852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.7676 0.7441
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.7676 0.7441
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.2583 0.1835
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0036 0.5324 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.201 0.1204
Giardia lamblia GTOR 0.0054 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4418 0.4418
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 1 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.7215 0.6934
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7676 0.7441
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.7676 0.7441
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Leishmania major hypothetical protein, conserved 0.0036 0.5324 0.4852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3713 0.3713
Loa Loa (eye worm) hepatopoietin HPO2 0.0036 0.5324 0.4852
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6498 0.6498
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0036 0.5324 0.4852
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 1 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0036 0.5324 1
Toxoplasma gondii Erv1 / Alr family protein 0.0036 0.5324 0.7001
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 1 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.2583 0.1835
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0036 0.5324 0.4852
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.5205 0.5205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3713 0.3713
Toxoplasma gondii Erv1 / Alr family protein 0.0036 0.5324 0.7001
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.5501 0.5501
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0036 0.5324 0.4852
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7676 0.7441
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.7676 0.7587
Loa Loa (eye worm) hypothetical protein 0.0025 0.2583 0.1835
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7204 0.7204
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.6498 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.2583 0.1835
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3702 0.3702
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0916 0.0569
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7676 0.7441
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.8002 0.8002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.7676 0.7441
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.2583 0.1835
Brugia malayi Augmenter of liver regeneration 0.0036 0.5324 0.5145
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.2796 0.207

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.4816 uM PubChem BioAssay. Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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