Detailed information for compound 368220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 792.817 | Formula: C36H45FN12O8
  • H donors: 10 H acceptors: 11 LogP: 0.53 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N[C@H]([C@H](C(=O)Nc1cccc(c1)c1nn[nH]n1)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)N)C
  • InChi: 1S/C36H45FN12O8/c1-17(2)13-24(42-34(55)26(18(3)4)43-30(51)22(38)16-39-33(54)27-25(37)32(53)45-36(57)44-27)31(52)41-23(14-19-9-6-5-7-10-19)28(50)35(56)40-21-12-8-11-20(15-21)29-46-48-49-47-29/h5-12,15,17-18,22-24,26,28,50H,13-14,16,38H2,1-4H3,(H,39,54)(H,40,56)(H,41,52)(H,42,55)(H,43,51)(H2,44,45,53,57)(H,46,47,48,49)/t22-,23-,24-,26-,28+/m0/s1
  • InChiKey: FZBBWULCGLQILA-JYIQTIOUSA-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
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.004 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.004 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.004 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Giardia lamblia GTOR 0.004 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.004 0.0316 0.0349
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.004 0.0316 0.0978
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.1478
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.004 0.0316 0.0349
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.004 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Leishmania major hypothetical protein, conserved 0.0208 0.3371 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.004 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.004 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.004 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0025 0.0047 0.1478
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0573 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.004 0.0316 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.004 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0521 0.9049 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma cruzi hypothetical protein, conserved 0.0201 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.004 0.0316 0.0316
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0025 0.0047 0.1478
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.004 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.004 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0316 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.004 0.0316 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.004 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.004 0.0316 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.5 nM Inhibition of human recombinant BACE1 ChEMBL. 16757166
IC50 (binding) = 6.5 nM Inhibition of human recombinant BACE1 ChEMBL. 16757166
IC50 (binding) = 6.5 nM Inhibition of human BACE1 by FRET assay ChEMBL. 20381362
Inhibition (binding) = 63 % Inhibition of BACE1 expressed in HEK293 cells at 100 uM ChEMBL. 16757166
Inhibition (binding) = 63 % Inhibition of BACE1 expressed in HEK293 cells at 100 uM ChEMBL. 16757166
Inhibition (binding) = 98 % Inhibition of human recombinant BACE1 at 0.2 uM ChEMBL. 16757166
Inhibition (binding) = 98 % Inhibition of human recombinant BACE1 at 0.2 uM ChEMBL. 16757166
Inhibition (binding) = 98 % Inhibition of human BACE1 at 0.2 uM by FRET assay ChEMBL. 20381362
Inhibition (binding) > 99 % Inhibition of human BACE1 at 2 uM by FRET assay ChEMBL. 20381362
Inhibition (binding) = 100 % Inhibition of human recombinant BACE1 at 2 uM ChEMBL. 16757166
Inhibition (binding) = 100 % Inhibition of human recombinant BACE1 at 2 uM ChEMBL. 16757166

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

2 literature references were collected for this gene.

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