Detailed information for compound 1983255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.272 | Formula: C18H20BrF2N3O
  • H donors: 1 H acceptors: 0 LogP: 3.31 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(OC1CCC2(CC1)Cc1c(C32N=C(C(=N3)C)N)cc(cc1)Br)F
  • InChi: 1S/C18H20BrF2N3O/c1-10-15(22)24-18(23-10)14-8-12(19)3-2-11(14)9-17(18)6-4-13(5-7-17)25-16(20)21/h2-3,8,13,16H,4-7,9H2,1H3,(H2,22,24)
  • InChiKey: BIODWENPZVUOJQ-UHFFFAOYSA-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 No 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
Schistosoma mansoni steroid hormone receptor ad4bp 0.0152 0.2787 0.2787
Echinococcus multilocularis nuclear receptor nhr 48 0.0072 0.1212 0.435
Plasmodium falciparum plasmepsin X 0.0021 0.0216 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Brugia malayi hypothetical protein 0.0021 0.0216 0.0774
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0021 0.0216 0.0774
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0152 0.2787 1
Schistosoma mansoni nuclear receptor 0.0072 0.1212 0.1212
Loa Loa (eye worm) hypothetical protein 0.008 0.1381 0.4955
Plasmodium falciparum plasmepsin IX 0.0021 0.0216 0.5
Brugia malayi steroid hormone receptor 0.0152 0.2787 1
Echinococcus granulosus ecdysone induced protein 78C 0.0152 0.2787 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.008 0.1381 0.4955
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0152 0.2787 1
Schistosoma mansoni nuclear receptor nhr-48 0.0072 0.1212 0.1212
Onchocerca volvulus 0.0072 0.1212 0.3876
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0152 0.2787 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0152 0.2787 1
Toxoplasma gondii aspartyl protease 0.0021 0.0216 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0152 0.2787 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0152 0.2787 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0152 0.2787 1
Brugia malayi conserved hypotetical protein 0.0072 0.1212 0.435
Toxoplasma gondii aspartyl protease ASP3 0.0021 0.0216 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0021 0.0216 0.0774
Brugia malayi hypothetical protein 0.008 0.1381 0.4955
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1381 0.4955
Loa Loa (eye worm) hypothetical protein 0.008 0.1381 0.4955
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0152 0.2787 1
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0216 0.0216
Brugia malayi hypothetical protein 0.0021 0.0216 0.0774
Loa Loa (eye worm) hypothetical protein 0.003 0.0387 0.1387
Brugia malayi nuclear receptor NHR-67 0.0072 0.1212 0.435
Plasmodium vivax plasmepsin IV, putative 0.0021 0.0216 0.5
Onchocerca volvulus 0.0072 0.1212 0.3876
Echinococcus granulosus nuclear receptor nhr 48 0.0072 0.1212 0.435
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0072 0.1212 0.1212
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Plasmodium falciparum plasmepsin II 0.0021 0.0216 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0021 0.0216 0.0774
Schistosoma mansoni coup transcription factor 0.0152 0.2787 0.2787
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0152 0.2787 1
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0216 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0152 0.2787 0.2787
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0536 0.0536
Schistosoma mansoni retinoid-x-receptor (RXR) 0.008 0.1381 0.1381
Loa Loa (eye worm) DR-78 0.0072 0.1212 0.435
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0152 0.2787 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0152 0.2787 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.0431 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0021 0.0216 0.0774
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0152 0.2787 0.2787
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0152 0.2787 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0034 0.0475 0.1704
Brugia malayi nuclear hormone receptor 0.0152 0.2787 1
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0536 0.0536
Brugia malayi nuclear hormone receptor family member nhr-6 0.0072 0.1212 0.435
Plasmodium vivax aspartyl protease, putative 0.0021 0.0216 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0152 0.2787 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Schistosoma mansoni nuclear hormone receptor 0.0152 0.2787 0.2787
Plasmodium falciparum plasmepsin VII 0.0021 0.0216 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1381 0.4955
Brugia malayi nuclear hormone receptor 0.0072 0.1212 0.435
Toxoplasma gondii aspartyl protease ASP1 0.0021 0.0216 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0072 0.1212 0.435
Brugia malayi nuclear receptor RXR 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Schistosoma mansoni nuclear receptor 0.0072 0.1212 0.1212
Brugia malayi Steroid receptor seven-up type 2 0.0152 0.2787 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0152 0.2787 1
Brugia malayi tailless protein 0.0072 0.1212 0.435
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.1212 0.435
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0021 0.0216 0.0774
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0152 0.2787 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0034 0.0475 0.1704
Plasmodium vivax plasmepsin V, putative 0.0021 0.0216 0.5
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1212 0.1212
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1212 0.3876
Plasmodium vivax aspartyl protease, putative 0.0021 0.0216 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0152 0.2787 0.2787
Onchocerca volvulus 0.0152 0.2787 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1212 0.435
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0152 0.2787 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0072 0.1212 0.435
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.008 0.1381 0.4955
Echinococcus multilocularis FTZ F1 alpha 0.0152 0.2787 1
Brugia malayi hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0152 0.2787 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0072 0.1212 0.435
Brugia malayi nuclear receptor NHR-88 0.0072 0.1212 0.435
Echinococcus granulosus FTZ F1 alpha 0.0152 0.2787 1
Plasmodium falciparum plasmepsin VI 0.0021 0.0216 0.5
Brugia malayi hypothetical protein 0.008 0.1381 0.4955
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0152 0.2787 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0021 0.0216 0.0774
Plasmodium falciparum plasmepsin I 0.0021 0.0216 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0152 0.2787 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0152 0.2787 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0072 0.1212 0.435
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0072 0.1212 0.435
Brugia malayi aspartic protease BmAsp-1, identical 0.0021 0.0216 0.0774
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0032 0.0431 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0152 0.2787 1
Plasmodium vivax aspartyl proteinase, putative 0.0021 0.0216 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0034 0.0475 0.1704
Onchocerca volvulus Bile acid receptor homolog 0.0152 0.2787 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0152 0.2787 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0152 0.2787 1
Brugia malayi nuclear receptor RXR 0.008 0.1381 0.4955
Brugia malayi Pepsin A precursor 0.0021 0.0216 0.0774
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.008 0.1381 0.4955
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Schistosoma mansoni retinoic acid receptor RXR 0.0152 0.2787 0.2787
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0152 0.2787 0.2787
Brugia malayi ecdysone receptor 0.0072 0.1212 0.435
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0152 0.2787 0.2787
Loa Loa (eye worm) hypothetical protein 0.008 0.1381 0.4955
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.008 0.1381 0.1381
Plasmodium falciparum plasmepsin III 0.0021 0.0216 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0021 0.0216 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0152 0.2787 0.2787
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Plasmodium falciparum plasmepsin V 0.0021 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0216 0.0774
Loa Loa (eye worm) aspartyl protease 6 0.0021 0.0216 0.0774
Schistosoma mansoni thyroid hormone receptor 0.0152 0.2787 0.2787
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) steroid hormone receptor 0.0152 0.2787 1
Brugia malayi nuclear receptor NHR-88 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0216 0.0774
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1212 0.435
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0152 0.2787 1
Brugia malayi ecdysteroid receptor 0.0152 0.2787 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0152 0.2787 1
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1212 0.435
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0021 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.2787 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.1212 0.435
Plasmodium falciparum plasmepsin IV 0.0021 0.0216 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0152 0.2787 0.2787
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0034 0.0475 0.1704
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0152 0.2787 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1212 0.3876
Schistosoma mansoni cathepsin D (A01 family) 0.0021 0.0216 0.0216
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1381 0.4955
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0072 0.1212 0.1212
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0152 0.2787 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0021 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.008 0.1381 0.4955
Plasmodium vivax aspartyl protease, putative 0.0021 0.0216 0.5
Plasmodium falciparum plasmepsin VIII, putative 0.0021 0.0216 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0152 0.2787 1
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1212 0.1212
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0152 0.2787 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0072 0.1212 0.435
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1212 0.435
Schistosoma mansoni zinc finger protein 0.0072 0.1212 0.1212
Loa Loa (eye worm) hypothetical protein 0.0072 0.1212 0.435
Brugia malayi photoreceptor-specific nuclear receptor 0.0152 0.2787 1
Brugia malayi hypothetical protein 0.0072 0.1212 0.435
Loa Loa (eye worm) nuclear hormone receptor 0.0072 0.1212 0.435
Brugia malayi aspartic protease BmAsp-2, identical 0.0021 0.0216 0.0774
Echinococcus granulosus thyroid hormone receptor alpha 0.0072 0.1212 0.435
Schistosoma mansoni thyroid hormone receptor 0.0152 0.2787 0.2787
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1212 0.435

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 112 nM BindingDB_Patents: TR-FRET Assay. The beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in -80 C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 ug/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 uM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 ul) was added to the plate then 1 ul of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 ul) was then added, mixed. ChEMBL. No reference

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

No literature references available for this target.

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