Detailed information for compound 920367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.399 | Formula: C25H28BrNO2
  • H donors: 0 H acceptors: 0 LogP: 6.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)C[C@@H]1N(Cc2ccc3c(c2)OCO3)[C@H]2CC([C@@H]1c1c2cccc1Br)(C)C
  • InChi: 1S/C25H28BrNO2/c1-15(2)10-19-24-23-17(6-5-7-18(23)26)20(12-25(24,3)4)27(19)13-16-8-9-21-22(11-16)29-14-28-21/h5-9,11,19-20,24H,1,10,12-14H2,2-4H3/t19-,20-,24-/m0/s1
  • InChiKey: HGDCMADSQGQRPQ-SKPFHBQLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0468 1 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0468 1 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0468 1 0.5
Brugia malayi hypothetical protein 0.0215 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 uM Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase ChEMBL. 24466406
IC50 (binding) = 40 uM Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-phox,p47phox and p67-phox assessed as inhibition of PMA-induced H2O2 production by amplex red dye based fluorescence assay ChEMBL. No reference
IC50 (binding) = 88 uM Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay ChEMBL. 24466406
IC50 (binding) = 88 uM Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-phox,p47phox and p67-phox assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis ChEMBL. No reference
IC50 (binding) > 100 uM Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay ChEMBL. 24466406
IC50 (binding) > 100 uM Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase ChEMBL. 24466406
IC50 (binding) > 100 uM Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay ChEMBL. 24466406
IC50 (binding) > 100 uM Inhibition of human Nox4 expressed in COS7 cells assessed as inhibition of PMA-induced H2O2 production by amplex red dye based fluorescence assay ChEMBL. No reference
IC50 (binding) > 100 uM Inhibition of human Nox1 expressed in COS7 cells co-transfected with human NOXO1/NOXA1 assessed as inhibition of PMA-induced superoxide generation by L-012 chemiluminescence analysis ChEMBL. No reference
IC50 (binding) > 100 uM Inhibition of Nox5 expressed in HEK cells assessed as inhibition of PMA/ionomycin-induced superoxide generation by L-012 chemiluminescence analysis ChEMBL. No reference
Inhibition (binding) Inhibition of bovine milk xanthine oxidase assessed as hypoxanthine-stimulated ROS generation by measuring H2O2 production at 25 to 50 uM by fluorescence assay ChEMBL. 24466406
Inhibition (binding) Inhibition of bovine xanthine-oxidase assessed as H2O2 production at 25 to 50 uM by amplex red dye based fluorescence assay 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

1 literature reference was collected for this gene.

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