Detailed information for compound 1332890

Basic information

Technical information
  • TDR Targets ID: 1332890
  • Name: 4-[6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl -8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N- [2-(3,4-dimethoxyphenyl)ethyl]butanamide
  • MW: 584.684 | Formula: C29H36N4O7S
  • H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(NC(=O)CSc1nc2cc3OCOc3cc2c(=O)n1CCCC(=O)NCCc1ccc(c(c1)OC)OC)C
  • InChi: 1S/C29H36N4O7S/c1-5-18(2)31-27(35)16-41-29-32-21-15-25-24(39-17-40-25)14-20(21)28(36)33(29)12-6-7-26(34)30-11-10-19-8-9-22(37-3)23(13-19)38-4/h8-9,13-15,18H,5-7,10-12,16-17H2,1-4H3,(H,30,34)(H,31,35)
  • InChiKey: IWYZYZMFVJJFEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[8-oxo-6-[2-oxo-2-(sec-butylamino)ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[8-oxo-6-[[2-oxo-2-(sec-butylamino)ethyl]thio]-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[8-keto-6-[[2-keto-2-(sec-butylamino)ethyl]thio]-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butyramide
  • 4-[6-[2-(butan-2-ylamino)-2-oxo-ethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
  • SMR000310769
  • MLS000621842
  • 4-[6-{[2-(sec-butylamino)-2-oxoethyl]thio}-8-oxo[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
  • K284-5692
  • NCGC00138665-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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 Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
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
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_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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 cruzi Phosphatidylinositol 3-kinase tor2 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 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
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense 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
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), 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
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
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 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
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR 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 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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
Leishmania donovani Phosphatidylinositol 3-kinase tor2 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
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 1 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.4456 0.4371
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.4456 0.4456
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3611 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3611 0.3066
Onchocerca volvulus 0.0033 0.4456 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.4456 0.4371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7164 0.6922
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 1 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4421 0.3945
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3623 0.3078
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0594 0.0594
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7164 0.6922
Brugia malayi intermediate filament protein 0.0033 0.4456 0.4106
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 1 1
Echinococcus multilocularis lamin 0.0033 0.4456 0.4371
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7164 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3611 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4339 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7164 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4421 0.3945
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.4456 0.4456
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.5436 0.5047
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trypanosoma cruzi target of rapamycin kinase 3 0.0043 0.7175 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Onchocerca volvulus 0.0033 0.4456 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0018 0.0787 0.0644
Loa Loa (eye worm) phosphatidylinositol 3 0.0018 0.0787 0.0787
Schistosoma mansoni lamin 0.0033 0.4456 0.3983
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.2693 0.207
Loa Loa (eye worm) hypothetical protein 0.0032 0.4304 0.4304
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.4456 0.4106
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0018 0.0787 0.0205
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0018 0.0787 0.0644
Echinococcus granulosus lamin dm0 0.0033 0.4456 0.4371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.7973 0.78
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3623 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.7164 0.6922
Giardia lamblia GTOR 0.0054 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 1 1
Echinococcus multilocularis musashi 0.0033 0.4456 0.4371
Loa Loa (eye worm) hypothetical protein 0.0016 0.0152 0.0152
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.7175 0.6934
Echinococcus granulosus lamin 0.0033 0.4456 0.4371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.5137 0.4722
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3623 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.6448 0.6145
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.4456 0.4456
Schistosoma mansoni intermediate filament proteins 0.0033 0.4456 0.3983
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 1 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.6448 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0023 0.1895 0.1204
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0043 0.7175 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4339 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.4421 0.3945
Schistosoma mansoni lamin 0.0033 0.4456 0.3983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.3623 0.3078

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6898 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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