Detailed information for compound 442684

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.542 | Formula: C26H31N3O4
  • H donors: 3 H acceptors: 4 LogP: 4.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](NC(=O)C1(CCC1)C(=O)N[C@H]1c2ccccc2c2c(N(C1=O)C)cccc2)O)C
  • InChi: 1S/C26H31N3O4/c1-16(2)15-21(30)27-24(32)26(13-8-14-26)25(33)28-22-19-11-5-4-9-17(19)18-10-6-7-12-20(18)29(3)23(22)31/h4-7,9-12,16,21-22,30H,8,13-15H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1
  • InChiKey: YCIRGESZBXDDDZ-VXKWHMMOSA-N  

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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831

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
Onchocerca volvulus Bile acid receptor homolog 0.0063 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0881 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0848 0.9594 1
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.064 0.5
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.2847 0.2847
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.2847 0.2968
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.064 0.5
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.2847 1
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.2847 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0063 0 0.5
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.064 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0063 0 0.5
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.2847 0.2847
Onchocerca volvulus 0.0063 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 nM Inhibition of gamma secretase in APP-transfected CHO cells ChEMBL. 17502143
IC50 (binding) = 4.2 nM Inhibition of gamma secretase in APP-transfected CHO cells ChEMBL. 17502143
Ki (binding) = 0.9 nM Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes ChEMBL. 17502143
Ki (binding) = 0.9 nM Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes ChEMBL. 17502143

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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