Detailed information for compound 1735402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.36 | Formula: C15H14F2N4S
  • H donors: 1 H acceptors: 2 LogP: 2.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=N[C@](CCS1)(C)c1cc(c2cncnc2)c(cc1F)F
  • InChi: 1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
  • InChiKey: MJQMRGWYPNIERM-HNNXBMFYSA-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 mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
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
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
Trichomonas vaginalis lipase containing protein, putative 0.0909 1 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0909 1 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0 0.5
Trypanosoma brucei lipase domain protein, putative 0.0909 1 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0909 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0909 1 0.5
Onchocerca volvulus 0.0909 1 0.5
Loa Loa (eye worm) lipase 0.0909 1 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0909 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0909 1 0.5
Trypanosoma brucei lipase domain protein, putative 0.0909 1 0.5
Leishmania major hypothetical protein, conserved 0.0909 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 12.12 ug/g Drug uptake in mouse brain at 100 mg/kg, po ChEMBL. 23509904
EC50 (binding) = 300 nM Inhibition of BACE1 in HEK293 cells expressing APPswedish mutant assessed as inhibition of amyloid beta production by ELISA ChEMBL. 24704031
IC50 (binding) = 240 nM Inhibition of recombinant human BACE1 by 7-methoxycoumarin-4-yl-acetyl-based FRET assay ChEMBL. 24704031
IC50 (binding) = 0.24 uM Inhibition of IgG1 Fc-fused human recombinant BACE1 (1 to 460 residues) expressed in HEK293 cells using methylcoumarin peptide harboring Swedish mutant as substrate incubated for 20 hrs by FRET assay ChEMBL. 26985314
IC50 (binding) = 0.27 uM Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis ChEMBL. 26985314
IC50 (binding) = 0.27 uM Inhibition of human recombinant BACE1 using MBP-C125Swe as substrate LITERATURE. 27816517
INH (binding) = 0.24 uM Inhibition of human recombinant BACE1 using MBP-C12Swe as substrate by FRET assay ChEMBL. 23509904
INH (binding) = 0.3 uM Inhibition of BACE1 in HEK293 cells ChEMBL. 23509904
INH (binding) = 2.8 uM Inhibition of human BACE2 by mcaFRET assay ChEMBL. 23509904
INH (binding) = 15.7 uM Inhibition of human liver Cathepsin D ChEMBL. 23509904
INH (binding) = 39 uM Inhibition of recombinant renin (unknown origin) ChEMBL. 23509904
Inhibition (functional) = 64 % Inhibition of BACE1 in alzheimer's disease patient assessed as reduction of plasma Abeta40 level at 90 mg/kg after 24 hrs ChEMBL. 23509904

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

4 literature references were collected for this gene.

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