Detailed information for compound 104308

Basic information

Technical information
  • TDR Targets ID: 104308
  • Name: 2-[(4-bromo-2-fluorophenyl)methyl]-1'-(pentan -3-ylideneamino)spiro[isoquinoline-4,3'-pyrro lidine]-1,2',3,5'-tetrone
  • MW: 514.344 | Formula: C24H21BrFN3O4
  • H donors: 0 H acceptors: 4 LogP: 3.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(=NN1C(=O)CC2(C1=O)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1c2cccc1)CC
  • InChi: 1S/C24H21BrFN3O4/c1-3-16(4-2)27-29-20(30)12-24(23(29)33)18-8-6-5-7-17(18)21(31)28(22(24)32)13-14-9-10-15(25)11-19(14)26/h5-11H,3-4,12-13H2,1-2H3
  • InChiKey: ZLLQJSYPTACUNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-bromo-2-fluoro-phenyl)methyl]-1'-(1-ethylpropylideneamino)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
  • 2-[(4-bromo-2-fluorophenyl)methyl]-1'-(1-ethylpropylideneamino)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
  • 2-[(4-bromo-2-fluoro-phenyl)methyl]-1'-(pentan-3-ylideneamino)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
  • 2-(4-bromo-2-fluoro-benzyl)-1'-(1-ethylpropylideneamino)spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-diquinone

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
Loa Loa (eye worm) hypothetical protein 0.1838 0.5 0.5
Onchocerca volvulus 0.1838 0.5 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.1838 0.5 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1838 0.5 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.1838 0.5 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.1838 0.5 0.5
Loa Loa (eye worm) serotonin transporter b 0.1838 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1838 0.5 0.5
Echinococcus granulosus serotonin transporter 0.1838 0.5 0.5
Echinococcus multilocularis serotonin transporter 0.1838 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1838 0.5 0.5
Loa Loa (eye worm) norepinephrine transporter 0.1838 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) % Inhibition of aldose reductase activity in partially purified bovine lens preparation at 10e-5 M ChEMBL. 8027987
Inhibition (binding) NA 0 % Inhibition of aldose reductase activity in partially purified bovine lens preparation at 10e-5 M ChEMBL. 8027987
Inhibition (functional) = 71 % Tested for in vivo inhibition of galactitol accumulation in the lens of galactose-fed rats at the dose of 50.9 (mg/kg/day) ChEMBL. 8027987
Inhibition (functional) = 98 % Tested for in vivo inhibition of galactitol accumulation in the sciatic nerve of galactose-fed rats at the dose of 50.9 (mg/kg/day) ChEMBL. 8027987

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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