Detailed information for compound 1718731

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.612 | Formula: C26H31FN4O4S
  • H donors: 0 H acceptors: 3 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(Oc1cccc(c1)CN1CC[C@@]2(C[C@@H]1C)CN(S(=O)(=O)N2c1cccc(c1)F)c1ncco1)C
  • InChi: 1S/C26H31FN4O4S/c1-19(2)35-24-9-4-6-21(14-24)17-29-12-10-26(16-20(29)3)18-30(25-28-11-13-34-25)36(32,33)31(26)23-8-5-7-22(27)15-23/h4-9,11,13-15,19-20H,10,12,16-18H2,1-3H3/t20-,26+/m0/s1
  • InChiKey: XZOORKHGEHGJDG-RXFWQSSRSA-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
Echinococcus granulosus ectoderm neural cortex protein 1 0.0002 0.0003 0.0003
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Plasmodium falciparum plasmepsin VI 0.0021 0.0283 0.5
Echinococcus multilocularis kelch ECH associated protein 1 0.0673 0.9972 0.9972
Plasmodium falciparum plasmepsin X 0.0021 0.0283 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0283 0.5
Echinococcus granulosus kelch protein 3 0.0002 0.0003 0.0003
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0021 0.0283 0.0283
Echinococcus multilocularis kelch protein 18 0.0002 0.0003 0.0003
Plasmodium vivax aspartyl protease, putative 0.0021 0.0283 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0021 0.0283 0.0748
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Onchocerca volvulus 0.0021 0.0283 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Loa Loa (eye worm) Klhl5 protein 0.0002 0.0003 0.01
Echinococcus granulosus kelch ECH associated protein 1 0.0673 0.9972 1
Plasmodium vivax plasmepsin IV, putative 0.0021 0.0283 0.5
Echinococcus multilocularis kelch ECH associated protein 1 0.0673 0.9972 0.9972
Echinococcus granulosus kelch ECH associated protein 1 like 0.0673 0.9972 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0256 0.3781 0.3792
Echinococcus granulosus kelch protein 10 0.0002 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0256 0.3781 0.3781
Brugia malayi hypothetical protein 0.0256 0.3781 1
Plasmodium falciparum plasmepsin I 0.0021 0.0283 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0021 0.0283 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0256 0.3781 0.3781
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.771 0.771
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0283 0.0283
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Plasmodium falciparum plasmepsin IV 0.0021 0.0283 0.5
Plasmodium falciparum plasmepsin V 0.0021 0.0283 0.5
Brugia malayi Kelch motif family protein 0.0002 0.0003 0.0007
Loa Loa (eye worm) aspartyl protease 6 0.0021 0.0283 1
Plasmodium falciparum plasmepsin III 0.0021 0.0283 0.5
Toxoplasma gondii aspartyl protease 0.0021 0.0283 0.5
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Brugia malayi hypothetical protein 0.0021 0.0283 0.0748
Onchocerca volvulus 0.0021 0.0283 1
Echinococcus multilocularis kelch protein 12 0.0002 0.0003 0.0003
Brugia malayi Kelch-like protein X 0.0002 0.0003 0.0007
Echinococcus granulosus kelch protein 12 0.0002 0.0003 0.0003
Plasmodium falciparum plasmepsin II 0.0021 0.0283 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0021 0.0283 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0256 0.3781 0.3781
Brugia malayi Kelch motif family protein 0.0002 0.0003 0.0007
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0283 0.0283
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0021 0.0283 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Plasmodium falciparum plasmepsin VIII, putative 0.0021 0.0283 0.5
Plasmodium falciparum plasmepsin IX 0.0021 0.0283 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0283 1
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0256 0.3781 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.0021 0.0283 0.0748
Schistosoma mansoni hypothetical protein 0.0675 1 1
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0283 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0283 1
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Brugia malayi aspartic protease BmAsp-1, identical 0.0021 0.0283 0.0748
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Plasmodium falciparum plasmepsin VII 0.0021 0.0283 0.5
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Brugia malayi Pepsin A precursor 0.0021 0.0283 0.0748
Echinococcus granulosus kelch protein 18 0.0002 0.0003 0.0003
Echinococcus granulosus kelch ECH associated protein 1 like 0.0673 0.9972 1
Toxoplasma gondii aspartyl protease ASP3 0.0021 0.0283 0.5
Entamoeba histolytica hypothetical protein 0.0256 0.3781 0.5
Brugia malayi hypothetical protein 0.0021 0.0283 0.0748
Plasmodium vivax aspartyl protease, putative 0.0021 0.0283 0.5
Plasmodium vivax aspartyl protease, putative 0.0021 0.0283 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0021 0.0283 0.5
Loa Loa (eye worm) ring canal kelch protein 0.0002 0.0003 0.01
Echinococcus multilocularis kelch protein 3 0.0002 0.0003 0.0003
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0021 0.0283 0.0284
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0021 0.0283 1
Entamoeba histolytica hypothetical protein 0.0256 0.3781 0.5
Entamoeba histolytica hypothetical protein 0.0256 0.3781 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0002 0.0003 0.01
Brugia malayi BTB/POZ domain containing protein 0.0002 0.0003 0.0007
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283
Plasmodium vivax plasmepsin V, putative 0.0021 0.0283 0.5
Schistosoma mansoni hypothetical protein 0.0002 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0021 0.0283 1
Echinococcus multilocularis ectoderm neural cortex protein 1 0.0002 0.0003 0.0003
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0021 0.0283 0.5
Echinococcus multilocularis kelch protein 10 0.0002 0.0003 0.0003
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0283 0.0283

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 uM Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA ChEMBL. 22984865
IC50 (binding) > 10.2 uM Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA ChEMBL. 22984865

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.