Detailed information for compound 452533

Basic information

Technical information
  • TDR Targets ID: 452533
  • Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)met hyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3- diazaspiro[4.5]decan-3-yl]acetate
  • MW: 482.569 | Formula: C27H34N2O6
  • H donors: 1 H acceptors: 4 LogP: 4.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)N[C@@]2(C1=O)C[C@H](C)CC(C2)(C)C)OCc1cc(=O)oc2c1cc(C(C)C)c(c2)C
  • InChi: 1S/C27H34N2O6/c1-15(2)19-9-20-18(8-22(30)35-21(20)7-17(19)4)13-34-23(31)12-29-24(32)27(28-25(29)33)11-16(3)10-26(5,6)14-27/h7-9,15-16H,10-14H2,1-6H3,(H,28,33)/t16-,27+/m1/s1
  • InChiKey: CBOJSYNBXOYVSD-JWIGPWBQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
  • 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (6-isopropyl-7-methyl-2-oxo-1-benzopyran-4-yl)methyl ester
  • (7-methyl-2-oxo-6-propan-2-yl-chromen-4-yl)methyl 2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]ethanoate
  • 2-[(5S,9R)-2,4-diketo-7,7,9-trimethyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (6-isopropyl-2-keto-7-methyl-chromen-4-yl)methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 brucei fructose-1,6-bisphosphatase 0.0322 1 1
Toxoplasma gondii cell division protein CDC48AP 0.0017 0.0214 0.00000036464
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.012 0.3512 0.3148
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.012 0.3512 0.3148
Brugia malayi glutathione transferase 0.0026 0.0519 0.0474
Echinococcus granulosus glutathione S transferase 0.0026 0.0519 0.02
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0028 0.0579 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0028 0.0579 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0519 0.0474
Plasmodium vivax glutathione S-transferase, putative 0.0117 0.3412 1
Echinococcus multilocularis glutathione S transferase 0.002 0.0325 0.0279
Toxoplasma gondii fructose-bisphospatase I 0.012 0.3512 0.337
Loa Loa (eye worm) hypothetical protein 0.0017 0.0204 0.0158
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0027 0.0532 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0322 1 1
Echinococcus multilocularis glutathione S transferase 0.009 0.2565 0.253
Echinococcus multilocularis glutathione S-transferase 0.0026 0.0519 0.0474
Toxoplasma gondii fructose-bisphospatase II 0.0322 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0322 1 1
Toxoplasma gondii cell division protein CDC48CY 0.0028 0.0579 0.0372
Leishmania major 0.0322 1 1
Brugia malayi valosin containing protein 0.0017 0.0204 0.0158
Schistosoma mansoni GST class-mu 0.0026 0.0519 0.0474
Loa Loa (eye worm) vesicle-fusing ATPase 0.0017 0.0204 0.0158
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0028 0.0579 0.0535
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0322 1 1
Echinococcus granulosus glutathione S transferase Mu 1 0.0026 0.0519 0.02
Schistosoma mansoni glutathione-S-transferase 0.0026 0.0519 0.0474
Echinococcus granulosus glutathione S transferase 0.009 0.2565 0.2315
Loa Loa (eye worm) hypothetical protein 0.002 0.0325 0.0279
Giardia lamblia AAA family ATPase 0.0017 0.0214 0.5
Brugia malayi vesicle-fusing ATPase 0.0017 0.0204 0.0158
Echinococcus multilocularis glutathione S transferase 0.002 0.0325 0.0279
Echinococcus multilocularis glutathione S transferase 0.0026 0.0519 0.0474
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0322 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0017 0.0214 0.5
Echinococcus multilocularis glutathione s transferase mu 0.0026 0.0519 0.0474
Echinococcus multilocularis glutathione S transferase 0.0026 0.0519 0.0474
Echinococcus granulosus prostaglandin H2 D isomerase 0.0117 0.3412 0.3191
Echinococcus multilocularis glutathione S transferase 0.0026 0.0519 0.0474
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0322 1 1
Brugia malayi Glutathione S-transferase 4 0.002 0.0325 0.0279
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0027 0.0532 0.1559
Mycobacterium ulcerans ATPase 0.0017 0.0214 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0322 1 1
Schistosoma mansoni Glutathione S-transferase 28 kDa (GST 28) (GST class-mu) 0.0117 0.3412 0.3381
Echinococcus multilocularis prostaglandin H2 D isomerase 0.0117 0.3412 0.3381
Echinococcus granulosus glutathione s transferase mu 0.0026 0.0519 0.02
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0027 0.0532 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.012 0.3512 0.337
Entamoeba histolytica cdc48-like protein, putative 0.0027 0.0532 0.5
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0028 0.0579 0.0263
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0027 0.0532 0.0488
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.012 0.3512 0.3148
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0028 0.0579 0.0535

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 5 % Inhibition of Dengue virus NS5MTase assessed as methylation of 7MeGpppAC5 at 100 uM ChEMBL. 17888664

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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