Detailed information for compound 1773199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.593 | Formula: C28H36F2N2O4
  • H donors: 3 H acceptors: 2 LogP: 4.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@H]([C@@H](CN[C@H]1CC2(COC2)Oc2c1cc(cc2)CC(C)(C)C)O)Cc1cc(F)cc(c1)F
  • InChi: 1S/C28H36F2N2O4/c1-17(33)32-23(10-19-7-20(29)11-21(30)8-19)25(34)14-31-24-13-28(15-35-16-28)36-26-6-5-18(9-22(24)26)12-27(2,3)4/h5-9,11,23-25,31,34H,10,12-16H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
  • InChiKey: QHYDRWXXOVHLSJ-CCDWMCETSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni 6-phosphofructokinase 0.4613 0.2914 0.2914
Loa Loa (eye worm) hypothetical protein 0.1134 0.0614 0.2109
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4613 0.2914 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4613 0.2914 1
Giardia lamblia Hypothetical protein 0.2723 0.1664 0.5
Brugia malayi prolyl 4-hydroxylase 0.0205 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4535 0.2862 0.9823
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1968 0.1166 0.4001
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.4613 0.2914 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1968 0.1166 0.4001
Loa Loa (eye worm) hypothetical protein 0.2645 0.1613 0.5535
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4613 0.2914 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0535 0.0218 0.0218
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4535 0.2862 0.9823
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4613 0.2914 1
Mycobacterium ulcerans hypothetical protein 0.2723 0.1664 0.5
Loa Loa (eye worm) hypothetical protein 0.4613 0.2914 1
Loa Loa (eye worm) hypothetical protein 0.4535 0.2862 0.9823
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4613 0.2914 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1968 0.1166 0.4001
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2723 0.1664 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.2788 0.1708 0.1708
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1968 0.1166 0.4001
Toxoplasma gondii oxidoreductase, 2OG-Fe(II) oxygenase family protein 0.5566 0.3543 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4535 0.2862 0.9823
Giardia lamblia Hypothetical protein 0.2723 0.1664 0.5
Onchocerca volvulus 0.4613 0.2914 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4535 0.2862 0.9823
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2723 0.1664 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22506 nM Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measured after 110 mins by fluorescence polarization assay ChEMBL. 23856050
IC50 (binding) = 27105 nM Inhibition of recombinant BACE-1 (unknown origin) expressed in Escherichia coli using biotinylated peptide substrate treated 20 mins before substrate addition measured after 3 hrs by fluorescence polarization assay ChEMBL. 23856050

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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