Detailed information for compound 1721323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.516 | Formula: C26H27FN4O3
  • H donors: 1 H acceptors: 2 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1(CON=C2N1CCC/C/2=C\c1ccc(c(c1)OC)n1cnc(c1)C)c1ccc(cc1)F
  • InChi: 1S/C26H27FN4O3/c1-18-14-30(17-28-18)23-10-5-19(13-24(23)33-2)12-20-4-3-11-31-25(20)29-34-16-26(31,15-32)21-6-8-22(27)9-7-21/h5-10,12-14,17,32H,3-4,11,15-16H2,1-2H3/b20-12+
  • InChiKey: JZXNBTGPYQFHEX-UDWIEESQSA-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
Loa Loa (eye worm) 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
Brugia malayi 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
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative 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

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
Entamoeba histolytica protein kinase, putative 0.0031 0.0011 0.0277
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0162 0.2513 0.2545
Schistosoma mansoni protein kinase 0.0031 0.0011 0.0011
Entamoeba histolytica protein kinase, putative 0.0031 0.0011 0.0277
Schistosoma mansoni protein kinase 0.0052 0.0409 0.0414
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0192 0.3089 0.3089
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0052 0.0409 0.0414
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.5064 0.5064
Echinococcus multilocularis protein tyrosine kinase 0.0548 0.9876 1
Schistosoma mansoni tyrosine kinase 0.0548 0.9876 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.5064 0.5127
Loa Loa (eye worm) TK/FAK protein kinase 0.0555 1 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0162 0.2513 0.2545
Entamoeba histolytica protein kinase, putative 0.0052 0.0409 1
Echinococcus granulosus protein tyrosine kinase 0.0548 0.9876 1
Brugia malayi Protein kinase domain 0.0052 0.0409 0.0409
Trichomonas vaginalis STE family protein kinase 0.0052 0.0409 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.5064 0.5064
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0052 0.0409 0.0414
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1622 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0398 0.0398
Schistosoma mansoni protein kinase 0.0052 0.0409 0.0414
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0052 0.0409 0.0414
Entamoeba histolytica protein kinase, putative 0.0031 0.0011 0.0277
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0052 0.0409 0.0414
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.5064 0.5127
Echinococcus multilocularis PAK box P21 Rho binding 0.0031 0.0011 0.0011
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1622 0.5
Schistosoma mansoni tyrosine kinase 0.0032 0.0044 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0398 0.9715
Schistosoma mansoni serine/threonine protein kinase 0.0032 0.0044 0.0044
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0052 0.0409 0.0414
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.5064 0.5127
Entamoeba histolytica p21-activated kinase 0.0052 0.0409 1
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.1622 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0052 0.0409 0.0414
Trichomonas vaginalis STE family protein kinase 0.0052 0.0409 1
Giardia lamblia Kinase, STE STE20 0.0052 0.0409 0.5
Brugia malayi serine/threonine-protein kinase PAK 7 0.0192 0.3089 0.3089
Trichomonas vaginalis STE family protein kinase 0.0052 0.0409 1
Trichomonas vaginalis STE family protein kinase 0.0052 0.0409 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13300 nM Modulation of gamma-secretase expressed in HEK293 cells co-expressing APPsw-lon assessed as reduction of amyloid-beta-42 level by sandwich immunoassay ChEMBL. 24900409

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.