Detailed information for compound 1622362

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.422 | Formula: C23H18F4N6O
  • H donors: 1 H acceptors: 2 LogP: 3.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccc(cc1)C1(N=C(N2C1=NCC(C2)(F)F)N)c1cccc(c1)c1cncnc1)F
  • InChi: 1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
  • InChiKey: MNFPPKGDMSWYSF-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 granulosus caspase 2 0.2404 1 1
Trypanosoma brucei metacaspase MCA2 0.0943 0.2903 0.5
Brugia malayi hypothetical protein 0.1011 0.3233 0.0466
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.1877 0.7437 0.6412
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Trypanosoma brucei metacaspase 5, putative 0.0943 0.2903 0.5
Plasmodium vivax metacaspase 1, putative 0.0943 0.2903 0.5
Plasmodium falciparum metacaspase 1 0.0943 0.2903 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Trypanosoma cruzi metacaspase, putative 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Echinococcus granulosus caspase 8 0.0943 0.2903 0.0065
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0943 0.2903 0.2241
Trypanosoma cruzi metacaspase, putative 0.0943 0.2903 0.5
Plasmodium vivax hypothetical protein, conserved 0.0943 0.2903 0.5
Loa Loa (eye worm) hypothetical protein 0.1011 0.3233 0.0466
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0943 0.2903 1
Echinococcus granulosus caspase 0.1877 0.7437 0.6412
Plasmodium falciparum metacaspase-like protein 0.0943 0.2903 0.5
Loa Loa (eye worm) hypothetical protein 0.2404 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0943 0.2903 1
Trypanosoma brucei Metacaspase-4 0.0943 0.2903 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.2404 1 1
Trypanosoma brucei metacaspase MCA3 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Echinococcus multilocularis caspase 0.1877 0.7437 0.6412
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Echinococcus granulosus apoptotic protease activating factor 1 0.1011 0.3233 0.0527
Echinococcus multilocularis caspase 2 0.2404 1 1
Trypanosoma cruzi metacaspase, putative 0.0943 0.2903 0.5
Leishmania major metacaspase, putative 0.0943 0.2903 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.1877 0.7437 0.7198
Trypanosoma cruzi metacaspase, putative 0.0943 0.2903 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.1011 0.3233 0.0527
Trypanosoma cruzi metacaspase 5, putative 0.0943 0.2903 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0943 0.2903 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.1877 0.7437 0.6412
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0943 0.2903 1
Schistosoma mansoni hypothetical protein 0.1011 0.3233 0.2603
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0943 0.2903 0.5
Trypanosoma brucei metacaspase 0.0943 0.2903 0.5
Echinococcus multilocularis caspase 8 0.0943 0.2903 0.0065
Schistosoma mansoni caspase-7 (C14 family) 0.2404 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.1877 0.7437 0.7198

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.63 Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-based assay ChEMBL. 22325942
IC50 (binding) = 7.71 Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs ChEMBL. 22325942
Papp (ADMET) = 4.1 ucm/s Apparent permeability across human Caco2 cells at 10 uM after 60 mins by LC-MS analysis ChEMBL. 22325942

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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