Detailed information for compound 430051

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 555.656 | Formula: C26H36F3N5O3S
  • H donors: 2 H acceptors: 4 LogP: 3.74 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC[C@@H]([C@@H](NC(=O)c1cc(nc(c1)N(S(=O)(=O)C(C)C)C)N(C[C@H]1C[C@@H]1C)C)Cc1cc(F)cc(c1)F)N
  • InChi: 1S/C26H36F3N5O3S/c1-15(2)38(36,37)34(5)25-11-18(10-24(32-25)33(4)14-19-6-16(19)3)26(35)31-23(22(30)13-27)9-17-7-20(28)12-21(29)8-17/h7-8,10-12,15-16,19,22-23H,6,9,13-14,30H2,1-5H3,(H,31,35)/t16-,19+,22-,23-/m0/s1
  • InChiKey: SPKBGXFBJNXHQG-IHJXWSBQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) hypothetical protein 0.0567 1 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0567 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0567 1 0.5
Brugia malayi Fibulin-1 precursor 0.0567 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0567 1 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0567 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0567 1 0.5
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0567 1 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0567 1 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0567 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0567 1 0.5
Echinococcus multilocularis laminin 0.0567 1 0.5
Echinococcus granulosus laminin 0.0567 1 0.5
Echinococcus multilocularis fibrillin 1 0.0567 1 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0567 1 0.5
Echinococcus granulosus Tolloid protein 1 0.0567 1 0.5
Onchocerca volvulus Arrow homolog 0.0567 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0567 1 0.5
Schistosoma mansoni egf-like domain protein 0.0567 1 1
Echinococcus multilocularis Tolloid protein 1 0.0567 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 59.1 mg/kg/min Plasma clearance in rat at 2 mg/kg, iv ChEMBL. 17583334
Cmax (ADMET) = 0.2 uM Cmax in rat at 10 mg/kg, po ChEMBL. 17583334
F (ADMET) = 8 % Oral bioavailability in rat ChEMBL. 17583334
IC50 (binding) = 18 nM Inhibition of BACE1 by ECL assay ChEMBL. 17583334
IC50 (binding) = 18 nM Inhibition of BACE1 by ECL assay ChEMBL. 17583334
IC50 (binding) = 910 nM Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells ChEMBL. 17583334
IC50 (binding) = 910 nM Inhibition of BACE1 assessed as effect on soluble APPbeta N-terminal fragment secretion in HEK293T cells ChEMBL. 17583334
Ratio (ADMET) = 3.4 Ratio of drug level in APP-YAC mouse brain to IC50 for BACE1 in HEK293T cells ChEMBL. 17583334
Ratio (ADMET) = 4.8 Ratio of permeability from basolateral to apical over apical to basolateral side in LLC-PK1 cells transfected with MDR1 by PGP assay ChEMBL. 17583334
t1/2 (ADMET) = 1.6 hr Half life in rat at 10 mg/kg, po ChEMBL. 17583334
Vdss (ADMET) = 4.2 L/Kg Volume of distribution in rat at 2 mg/kg, iv ChEMBL. 17583334

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.