Detailed information for compound 2172735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.159 | Formula: C21H20N4O2
  • H donors: 0 H acceptors: 2 LogP: 3.77 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 0
  • SMILES: CC(=O)c1cc(c2n1ccc(c2)N1CCOCC1)c1cccc2n1ccn2
  • InChi: InChI=1S/C21H20N4O2/c1-15(26)19-14-17(18-3-2-4-21-22-6-8-25(18)21)20-13-16(5-7-24(19)20)23-9-11-27-12-10-23/h2-8,13-14H,9-12H2,1H3
  • InChiKey: LBUBPCSKFDKKFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain containing 9 No references
Homo sapiens bromodomain containing 7 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Bromodomain containing protein Get druggable targets OG5_137713 All targets in OG5_137713
Echinococcus granulosus Bromodomain containing protein Get druggable targets OG5_137713 All targets in OG5_137713
Brugia malayi Bromodomain containing protein Get druggable targets OG5_133867 All targets in OG5_133867
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133867 All targets in OG5_133867
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
Echinococcus multilocularis Bromodomain containing protein 0.06 0.8935 1
Echinococcus granulosus Bromodomain containing protein 0.06 0.8935 1
Loa Loa (eye worm) hypothetical protein 0.0626 1 0.5
Schistosoma mansoni bromodomain containing 0.039 0.0462 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to human BRD1 at 10 uM by differential scanning fluorimetry ChEMBL. No reference
Activity (binding) Binding affinity to human BRD3 at 10 uM by differential scanning fluorimetry ChEMBL. No reference
Delta Tm (binding) = 4.5 degrees C Binding affinity to human BRD9 assessed as change in melting temperature at 10 uM by differential scanning fluorimetry ChEMBL. No reference
Delta Tm (binding) = 5.6 degrees C Binding affinity to human BRD7 assessed as change in melting temperature at 10 uM by differential scanning fluorimetry ChEMBL. No reference
IC50 (binding) = 6.9 Inhibition of human BRD9 by alpha screen assay ChEMBL. No reference
Inhibition (binding) Inhibition of human BRD9 expressed in U2OS cells assessed as inhibition of BRD9-chromatin association after 24 hrs by FRAP assay in presence of pan-HDAC inhibitor SAHA ChEMBL. No reference
Kd (binding) = 368 nM Binding affinity to human BRD7 by isothermal titration calorimetry ChEMBL. No reference
Kd (binding) = 0.068 uM Binding affinity to human BRD9 by isothermal titration calorimetry 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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