Detailed information for compound 1780830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.528 | Formula: C26H30N2O3
  • H donors: 3 H acceptors: 1 LogP: 6.13 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNc1ccc(c(c1)CNc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC)O
  • InChi: 1S/C26H30N2O3/c1-4-13-27-23-11-12-26(29)21(16-23)18-28-22-9-7-19(8-10-22)5-6-20-14-24(30-2)17-25(15-20)31-3/h5-12,14-17,27-29H,4,13,18H2,1-3H3/b6-5+
  • InChiKey: DSKPLBOJKCKGMM-AATRIKPKSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens amyloid beta (A4) precursor protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699
Brugia malayi Amyloid A4 extracellular domain containing protein Get druggable targets OG5_131699 All targets in OG5_131699
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699

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 0.0183 0.0654 0.0654
Echinococcus multilocularis peroxidasin 0.0567 1 1
Brugia malayi Peroxidasin 0.0567 1 1
Brugia malayi Animal haem peroxidase family protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Onchocerca volvulus 0.0567 1 1
Brugia malayi Animal haem peroxidase family protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Onchocerca volvulus Peroxidasin homolog 0.0567 1 1
Brugia malayi Blistered cuticle protein 3 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0369 0.5185 0.4849
Loa Loa (eye worm) blistered cuticle protein 3 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Brugia malayi Animal haem peroxidase family protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0567 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Schistosoma mansoni peroxidasin 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0567 1 1
Brugia malayi Animal haem peroxidase family protein 0.0567 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0567 1 1
Loa Loa (eye worm) notch protein 0.0183 0.0654 0.0654
Echinococcus granulosus peroxidasin 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Brugia malayi Animal haem peroxidase family protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Toxoplasma gondii EGF family domain-containing protein 0.0183 0.0654 0.5
Onchocerca volvulus Peroxidase homolog 0.0567 1 1
Onchocerca volvulus Peroxidasin homolog 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.3279 0.3279
Onchocerca volvulus Dual oxidase homolog 0.0567 1 1
Giardia lamblia High cysteine protein 0.0183 0.0654 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Onchocerca volvulus 0.0567 1 1
Loa Loa (eye worm) Notch2 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Schistosoma mansoni peroxidasin 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0567 1 1
Onchocerca volvulus Peroxidase homolog 0.0567 1 1
Onchocerca volvulus 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654
Loa Loa (eye worm) hypothetical protein 0.0183 0.0654 0.0654

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.07 uM Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay ChEMBL. 23799643
Inhibition (binding) = 62.5 % Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) at 20 uM after 48 hrs by thioflavin T fluorescence assay relative to control ChEMBL. 23799643

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.