Detailed information for compound 945851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.429 | Formula: C19H18FN3O2S
  • H donors: 1 H acceptors: 1 LogP: 2.49 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=N[C@]2(CS1)[C@@H]1OCCC[C@H]1Oc1c2cc(cc1)c1cccnc1F
  • InChi: 1S/C19H18FN3O2S/c20-17-12(3-1-7-22-17)11-5-6-14-13(9-11)19(10-26-18(21)23-19)16-15(25-14)4-2-8-24-16/h1,3,5-7,9,15-16H,2,4,8,10H2,(H2,21,23)/t15-,16-,19+/m1/s1
  • InChiKey: AKPKNEUYQSSFLE-MDZRGWNJSA-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
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.019 0.1948 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.6641 0.7295
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.019 0.1948 0.1683
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.019 0.1948 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.019 0.1948 0.1279
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.019 0.1948 0.1279
Loa Loa (eye worm) aminopeptidase N 0.019 0.1948 0.1467
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0135 0.0969 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0135 0.0969 0.5
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0123 0.0767 0.3936
Echinococcus granulosus puromycin sensitive aminopeptidase 0.019 0.1948 0.1083
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.019 0.1948 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.019 0.1948 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.019 0.1948 0.1083
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.019 0.1948 0.1279
Loa Loa (eye worm) peptidase family M1 containing protein 0.0523 0.7822 0.8762
Toxoplasma gondii leucyl aminopeptidase LAP 0.0135 0.0969 0.5
Chlamydia trachomatis cytosol aminopeptidase 0.0135 0.0969 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.019 0.1948 0.1683
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.019 0.1948 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.019 0.1948 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.019 0.1948 0.1083
Onchocerca volvulus 0.0646 1 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0135 0.0969 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.019 0.1948 0.1083
Trypanosoma brucei Aminopeptidase M1, putative 0.019 0.1948 1
Trypanosoma cruzi aminopeptidase, putative 0.019 0.1948 1
Echinococcus multilocularis leucine aminopeptidase protein 0.0135 0.0969 0.022
Echinococcus multilocularis aminopeptidase N 0.0646 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.019 0.1948 1
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0135 0.0969 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.7784 1
Loa Loa (eye worm) hypothetical protein 0.058 0.8819 1
Entamoeba histolytica aminopeptidase, putative 0.019 0.1948 0.5
Echinococcus granulosus aminopeptidase N 0.0646 1 1
Mycobacterium ulcerans aminopeptidase N PepN 0.019 0.1948 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.019 0.1948 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.019 0.1948 0.1279
Plasmodium falciparum M17 leucyl aminopeptidase 0.008 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.019 0.1948 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.019 0.1948 0.1279

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 550 nM Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay ChEMBL. 25411915
IC50 (binding) = 810 nM Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay ChEMBL. 25411915
IC50 (binding) > 200000 nM Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay ChEMBL. 25411915

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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