Detailed information for compound 1721891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.549 | Formula: C26H22FN5O2S
  • H donors: 1 H acceptors: 3 LogP: 2.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#Cc1cncc(c1)c1csc(c1)[C@]12NC(=N)N(C(=O)[C@@H]2CN(C1)C(=O)c1cccc(c1)F)C
  • InChi: 1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
  • InChiKey: ZFTDVQQMMHLYOK-LVXARBLLSA-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans L-lysine aminotransferase 0.0263 0.1244 0.1244
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0038 0 0.5
Echinococcus granulosus ornithine aminotransferase 0.0263 0.1244 1
Echinococcus multilocularis ornithine aminotransferase 0.0263 0.1244 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0263 0.1244 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0038 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0263 0.1244 0.1331
Trypanosoma brucei Aminopeptidase M1, putative 0.0038 0 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.1735 0.9351 1
Echinococcus multilocularis Aminotransferase class III 0.0263 0.1244 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1853 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0038 0 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0263 0.1244 0.1244
Brugia malayi Pax transcription factor protein 2 0.1735 0.9351 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0263 0.1244 0.1244
Trypanosoma cruzi Aminopeptidase M1, putative 0.0038 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0038 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1853 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0263 0.1244 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0263 0.1244 0.1244
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0038 0 0.5
Onchocerca volvulus 0.1735 0.9351 1
Trypanosoma cruzi aminopeptidase, putative 0.0038 0 0.5
Plasmodium falciparum ornithine aminotransferase 0.0263 0.1244 0.5
Mycobacterium ulcerans hypothetical protein 0.1853 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.1853 1 1
Plasmodium vivax ornithine aminotransferase, putative 0.0263 0.1244 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0038 0 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.2663 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0263 0.1244 0.1244
Echinococcus granulosus Aminotransferase class III 0.0263 0.1244 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0263 0.1244 0.4673
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0263 0.1244 0.1244
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1853 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0263 0.1244 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0263 0.1244 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of BACE1 in HEK293 cells ChEMBL. 22989333
Ki (binding) = 1 nM Inhibition of BACE1 ChEMBL. 22989333

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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