Detailed information for compound 1773196

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.663 | Formula: C30H42F2N2O3
  • H donors: 3 H acceptors: 2 LogP: 6.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@]1(C)C[C@H](NC[C@H]([C@H](Cc2cc(F)cc(c2)F)NC(=O)C)O)c2c(O1)ccc(c2)CC(C)(C)C
  • InChi: 1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1
  • InChiKey: GGDJHNWKACMLOC-MHTMXISKSA-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
Homo sapiens cathepsin D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
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 japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
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
Schistosoma mansoni neuropeptide receptor 0.021 0.0028 0.0028
Schistosoma mansoni alpha-1 adrenergic receptor 0.021 0.0028 0.0028
Schistosoma mansoni opsin-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni neuropeptide receptor 0.021 0.0028 0.0028
Giardia lamblia Hypothetical protein 0.329 0.5699 0.5
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.021 0.0028 0.0028
Schistosoma mansoni neuropeptide receptor 0.5625 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.021 0.0028 0.0028
Schistosoma mansoni growth hormone secretagogue receptor 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine (dopamine) receptor 0.021 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.021 0.0028 0.0028
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.548 0.9733 0.9823
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.5574 0.9906 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine (5HT) receptor 0.021 0.0028 0.0028
Schistosoma mansoni amine GPCR 0.021 0.0028 0.0028
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.548 0.9733 0.9823
Schistosoma mansoni biogenic amine receptor 0.021 0.0028 0.0028
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Loa Loa (eye worm) CYP4Cod1 0.0251 0.0103 0.0076
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.021 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.3196 0.5526 0.5566
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2378 0.4021 0.3997
Loa Loa (eye worm) cytochrome P450 family protein 0.0251 0.0103 0.0076
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5574 0.9906 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5574 0.9906 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.021 0.0028 0.0028
Schistosoma mansoni myosin xvIII 0.021 0.0028 0.0028
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2378 0.4021 0.3997
Schistosoma mansoni neuropeptide receptor 0.021 0.0028 0.0028
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5574 0.9906 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0535 0.0626 0.0626
Schistosoma mansoni neuropeptide F-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine receptor 0.021 0.0028 0.0028
Giardia lamblia Hypothetical protein 0.329 0.5699 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0251 0.0103 0.0076
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.021 0.0028 0.0028
Schistosoma mansoni amine GPCR 0.021 0.0028 0.0028
Mycobacterium ulcerans hypothetical protein 0.329 0.5699 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni adenoreceptor 0.021 0.0028 0.0028
Schistosoma mansoni opsin-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.021 0.0028 0.0028
Brugia malayi Cytochrome P450 family protein 0.0251 0.0103 1
Onchocerca volvulus 0.5574 0.9906 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.548 0.9733 0.9823
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.5574 0.9906 0.9906
Schistosoma mansoni peptide (allatostatin)-like receptor 0.021 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.548 0.9733 0.9825
Brugia malayi Cytochrome P450 family protein 0.0251 0.0103 1
Schistosoma mansoni neuropeptide F-like receptor 0.021 0.0028 0.0028
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.329 0.5699 1
Schistosoma mansoni amine GPCR 0.021 0.0028 0.0028
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.5574 0.9906 0.9906
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine (dopamine) receptor 0.021 0.0028 0.0028
Schistosoma mansoni histamine h1 receptor 0.021 0.0028 0.0028
Schistosoma mansoni neuropeptide f receptor 76f 0.021 0.0028 0.0028
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.021 0.0028 0.0028
Echinococcus multilocularis G protein coupled receptor 139 0.5625 1 1
Schistosoma mansoni hypothetical protein 0.021 0.0028 0.0028
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.329 0.5699 0.5
Schistosoma mansoni amine GPCR 0.021 0.0028 0.0028
Schistosoma mansoni biogenic amine (5HT) receptor 0.021 0.0028 0.0028
Schistosoma mansoni rhodopsin-like orphan GPCR 0.021 0.0028 0.0028
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2378 0.4021 0.3997
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.548 0.9733 0.9823
Schistosoma mansoni biogenic amine receptor 0.021 0.0028 0.0028
Schistosoma mansoni amine GPCR 0.021 0.0028 0.0028
Schistosoma mansoni opsin-like receptor 0.021 0.0028 0.0028
Echinococcus multilocularis neuropeptide receptor 0.5625 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2378 0.4021 0.3997
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.021 0.0028 0.0028
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.021 0.0028 0.0028
Schistosoma mansoni 6-phosphofructokinase 0.5574 0.9906 0.9906
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5574 0.9906 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 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) = 6 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.

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