Detailed information for compound 1631918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.867 | Formula: C19H15ClN4OS
  • H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)c1cccc(c1)C1(NC(=N)N(C1=O)C)c1nccs1
  • InChi: 1S/C19H15ClN4OS/c1-24-17(25)19(23-18(24)21,16-22-8-9-26-16)14-6-2-4-12(10-14)13-5-3-7-15(20)11-13/h2-11H,1H3,(H2,21,23)
  • InChiKey: FGZNPKRHPSRWAL-UHFFFAOYSA-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
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0254 0.2824 1
Echinococcus multilocularis tyrosine kinase 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0254 0.2824 1
Brugia malayi SH2 domain containing protein 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0254 0.2824 1
Brugia malayi Protein kinase domain containing protein 0.0254 0.2824 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0254 0.2824 1
Echinococcus granulosus tyrosine kinase 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Brugia malayi protein-tyrosine kinase 0.0254 0.2824 1
Brugia malayi Protein kinase domain containing protein 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0254 0.2824 1
Brugia malayi hypothetical protein 0.0254 0.2824 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0254 0.2824 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2824 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0254 0.2824 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0254 0.2824 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0254 0.2824 0.2824
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase shark 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Brugia malayi Protein kinase domain containing protein 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Brugia malayi SRC-1 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Loa Loa (eye worm) SRC-1 0.0254 0.2824 1
Brugia malayi SH2 domain containing protein 0.0254 0.2824 1
Echinococcus granulosus c src tyrosine kinase 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0254 0.2824 1
Onchocerca volvulus 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0254 0.2824 1
Echinococcus granulosus tyrosine kinase 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0254 0.2824 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0254 0.2824 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0254 0.2824 1
Brugia malayi Protein kinase domain containing protein 0.0254 0.2824 1
Brugia malayi Protein kinase domain containing protein 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Loa Loa (eye worm) TK protein kinase 0.0254 0.2824 1
Schistosoma mansoni tyrosine kinase 0.0254 0.2824 0.2824
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0254 0.2824 1
Echinococcus multilocularis c src tyrosine kinase 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0254 0.2824 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0254 0.2824 1
Loa Loa (eye worm) TK/FER protein kinase 0.0254 0.2824 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0254 0.2824 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA ChEMBL. 22390835
Ki (binding) = 1200 nM Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FRET analysis ChEMBL. 22390835

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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