Detailed information for compound 1085544

Basic information

Technical information
  • TDR Targets ID: 1085544
  • Name: 2-amino-5-[4-methoxy-3-(trifluoromethyl)pheny l]-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol- 4-one
  • MW: 440.418 | Formula: C23H19F3N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(F)(F)F)C1(N=C(N(C1=O)C)N)c1cccc(c1)c1cccnc1
  • InChi: 1S/C23H19F3N4O2/c1-30-20(31)22(29-21(30)27,17-8-9-19(32-2)18(12-17)23(24,25)26)16-7-3-5-14(11-16)15-6-4-10-28-13-15/h3-13H,1-2H3,(H2,27,29)
  • InChiKey: WKDSDPYPMAYPSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methyl-5-[3-(3-pyridyl)phenyl]imidazol-4-one
  • 2-amino-5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methyl-5-[3-(3-pyridyl)phenyl]-4-imidazolone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens beta-site APP-cleaving enzyme 2 Starlite/ChEMBL References
Homo sapiens cathepsin D Starlite/ChEMBL References
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
Plasmodium vivax aspartyl proteinase, putative 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum 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
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
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin 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
Plasmodium berghei plasmepsin IV 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 berghei plasmepsin VI 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
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II 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 knowlesi plasmepsin IV, putative 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
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI 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
Neospora caninum Renin, related 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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 hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative 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
Cryptosporidium hominis aspartyl protease precursor 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
Babesia bovis eukaryotic aspartyl protease family protein 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
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 %
Plasmodium falciparum plasmepsin X cathepsin D 412 aa 339 aa 28.9 %
Plasmodium falciparum plasmepsin V beta-site APP-cleaving enzyme 2 518 aa 439 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0379 0.0352 0.0647
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0379 0.0352 0.0647
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0379 0.0352 0.0647
Onchocerca volvulus Protein ultraspiracle homolog 0.0379 0.0352 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0379 0.0352 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.2361 0.4628 1
Schistosoma mansoni thyroid hormone receptor 0.274 0.5446 1
Schistosoma mansoni RAR-like nuclear receptor 0.0379 0.0352 0.0647
Schistosoma mansoni memapsin-2 (A01 family) 0.0556 0.0733 0.1347
Brugia malayi Nuclear hormone receptor-like 1 0.4672 0.9614 0.96
Schistosoma mansoni coup transcription factor 0.0379 0.0352 0.0647
Schistosoma mansoni hypothetical protein 0.2361 0.4628 0.8498
Schistosoma mansoni retinoic acid receptor RXR 0.0379 0.0352 0.0647
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.4672 0.9614 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0379 0.0352 0.0647
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0379 0.0352 0.0647
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0379 0.0352 0.0647
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0379 0.0352 0.5
Onchocerca volvulus 0.0379 0.0352 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.4672 0.9614 0.96
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.2361 0.4628 0.8394
Echinococcus multilocularis thyroid hormone receptor alpha 0.274 0.5446 1
Schistosoma mansoni thyroid hormone receptor 0.274 0.5446 1
Loa Loa (eye worm) hypothetical protein 0.4651 0.9568 0.995
Schistosoma mansoni nuclear hormone receptor 0.0379 0.0352 0.0647
Schistosoma mansoni steroid hormone receptor ad4bp 0.0379 0.0352 0.0647

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.29 uM Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA ChEMBL. 19968289
IC50 (binding) = 7.398 Inhibition of human BACE1 ChEMBL. 21093114
IC50 (binding) = 0.04 uM Inhibition of human BACE1 by FRET based peptide cleavage assay ChEMBL. 19968289
IC50 (binding) = 1 uM Inhibition of human BACE2 by FRET based peptide cleavage assay ChEMBL. 19968289
IC50 (binding) = 3.51 uM Inhibition of human cathepsin D by FRET based peptide cleavage assay ChEMBL. 19968289

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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