Detailed information for compound 1761060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.359 | Formula: C20H16FN3O
  • H donors: 1 H acceptors: 1 LogP: 3.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC(C)(Oc2c1c(F)ccc2)c1cccc(c1)c1cccnc1
  • InChi: 1S/C20H16FN3O/c1-20(24-19(22)18-16(21)8-3-9-17(18)25-20)15-7-2-5-13(11-15)14-6-4-10-23-12-14/h2-12H,1H3,(H2,22,24)
  • InChiKey: IOXZOQBTPNNBOY-UHFFFAOYSA-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 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
Schistosoma mansoni phenylalanine decarboxylase 0.0186 0.0984 0.0984
Loa Loa (eye worm) sphingosine-1-phosphate lyase 1 0.0186 0.0984 0.0984
Schistosoma mansoni transient receptor potential channel 0.0064 0.0221 0.0221
Loa Loa (eye worm) glutamate decarboxylase GAD1 0.0186 0.0984 0.0984
Echinococcus granulosus aromatic amino acid decarboxylase 0.0186 0.0984 0.0984
Schistosoma mansoni phenylalanine decarboxylase 0.0186 0.0984 0.0984
Schistosoma mansoni sphingosine phosphate lyase 0.1623 1 1
Schistosoma mansoni hypothetical protein 0.0307 0.1747 0.1747
Schistosoma mansoni phenylalanine decarboxylase 0.0186 0.0984 0.0984
Plasmodium vivax importin-beta 2, putative 0.0029 0 0.5
Echinococcus multilocularis sphingosine 1 phosphate lyase 1 0.1623 1 1
Leishmania major sphingosine 1-phosphate lyase 0.1623 1 1
Mycobacterium ulcerans glutamate decarboxylase 0.0186 0.0984 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.1623 1 1
Trypanosoma brucei sphingosine 1-phosphate lyase, putative 0.1623 1 1
Entamoeba histolytica s phingosine-1-phosphate lyase 1, putative 0.1623 1 0.5
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.1623 1 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0094 0.0407 0.0407
Plasmodium falciparum importin beta, putative 0.0029 0 0.5
Brugia malayi Transient-receptor-potential like protein 0.0036 0.0045 0.0045
Echinococcus granulosus snurportin 1 0.0307 0.1747 0.1747
Echinococcus multilocularis transient receptor potential gamma protein 0.0097 0.0427 0.0427
Echinococcus multilocularis aromatic amino acid decarboxylase 0.0186 0.0984 0.0984
Brugia malayi RNA, U transporter 1 0.0082 0.0333 0.0333
Schistosoma mansoni transient receptor potential channel 0.0097 0.0427 0.0427
Loa Loa (eye worm) hypothetical protein 0.0097 0.0427 0.0427
Loa Loa (eye worm) TDC-1 protein 0.0186 0.0984 0.0984
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.3087 0.3087
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0221 0.0221
Echinococcus multilocularis pyridoxal dependent decarboxylase 0.0186 0.0984 0.0984
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0307 0.1747 0.1747
Echinococcus granulosus transient receptor potential ion channel A 0.0094 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0061 0.0201 0.0201
Mycobacterium tuberculosis Probable glutamate decarboxylase GadB 0.0186 0.0984 0.5
Schistosoma mansoni transient receptor potential channel 0.0064 0.0221 0.0221
Echinococcus granulosus transient receptor potential gamma protein 0.0097 0.0427 0.0427
Echinococcus granulosus pyridoxal dependent decarboxylase 0.0186 0.0984 0.0984
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0221 0.0221
Mycobacterium ulcerans glutamate decarboxylase 0.0186 0.0984 0.5
Trichomonas vaginalis group II pyridoxal-5-phosphate decarboxylase, putative 0.0186 0.0984 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0221 0.0221
Loa Loa (eye worm) aromatic L-amino acid decarboxylase 0.0186 0.0984 0.0984
Trypanosoma brucei Pyridoxal-dependent decarboxylase conserved domain containing protein, putative 0.0186 0.0984 0.0984
Brugia malayi Aromatic-L-amino-acid decarboxylase 0.0186 0.0984 0.0984
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.0045 0.0045
Echinococcus multilocularis snurportin 1 0.0307 0.1747 0.1747
Brugia malayi glutamate decarboxylase, 67 kDa isoform 0.0186 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0036 0.0045 0.0045
Brugia malayi Pyridoxal-dependent decarboxylase conserved domain containing protein 0.0186 0.0984 0.0984
Brugia malayi biogenic amine synthesis related protein 1 0.0186 0.0984 0.0984
Echinococcus granulosus sphingosine 1 phosphate lyase 1 0.1623 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0033 0.0025 0.0025
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0097 0.0427 0.0427
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.0045 0.0045
Brugia malayi glutamate decarboxylase putative 0.0186 0.0984 0.0984
Schistosoma mansoni phenylalanine decarboxylase 0.0186 0.0984 0.0984
Trypanosoma cruzi sphingosine 1-phosphate lyase, putative 0.1623 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 uM Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs ChEMBL. 23126626
IC50 (binding) = 32 uM Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRET assay ChEMBL. 23126626
Papp (ADMET) = 23 ucm/s Apparent permeability from apical to basolateral side in human Caco2 cells at 10 uM after 30 to 60 mins at pH 7.4 by LC/MS analysis ChEMBL. 23126626

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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