Detailed information for compound 917246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.395 | Formula: C21H20N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.5 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CC2=NOC(C[C@H]2c2ccccc2)(C)C)C(=O)c2c1cccc2
  • InChi: 1S/C21H20N2O3/c1-21(2)12-17(14-8-4-3-5-9-14)18(22-26-21)13-23-19(24)15-10-6-7-11-16(15)20(23)25/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1
  • InChiKey: NGUXCXJIKRXBDI-KRWDZBQOSA-N  


Substructure search Similarity search

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
Leishmania major UDP-galactopyranose mutase 0.0169 0.0678 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0053 0.0643
Entamoeba histolytica fatty acid elongase, putative 0.0172 0.0688 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0169 0.0678 0.0629
Echinococcus granulosus cpg binding protein 0.0031 0.0102 0.034
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0053 0.0636
Plasmodium vivax hypothetical protein, conserved 0.0169 0.0678 0.1152
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1322 0.5485 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0169 0.0678 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0053 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0053 0.0171
Echinococcus granulosus lysine specific histone demethylase 1A 0.0169 0.0678 0.231
Schistosoma mansoni hypothetical protein 0.0032 0.0107 0.0357
Echinococcus granulosus microtubule associated protein 2 0.0709 0.2927 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0399 0.5824
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0053 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0169 0.0678 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0709 0.2927 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0053 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0053 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0107 0.0357
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0053 0.5
Onchocerca volvulus 0.0169 0.0678 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0053 0.0171
Echinococcus multilocularis protoporphyrinogen oxidase 0.0169 0.0678 0.231
Echinococcus multilocularis cpg binding protein 0.0031 0.0102 0.034
Entamoeba histolytica fatty acid elongase, putative 0.0172 0.0688 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0169 0.0678 0.231
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0169 0.0678 0.1152
Echinococcus granulosus GPCR family 2 0.0032 0.0107 0.0357
Schistosoma mansoni cpg binding protein 0.0031 0.0102 0.034
Schistosoma mansoni hypothetical protein 0.042 0.1724 0.5885
Mycobacterium ulcerans dehydrogenase 0.0169 0.0678 0.0629
Schistosoma mansoni ap endonuclease 0.0019 0.0053 0.0171
Loa Loa (eye worm) hypothetical protein 0.0102 0.0399 0.5821
Brugia malayi amine oxidase, flavin-containing family protein 0.0169 0.0678 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1322 0.5485 0.5461
Plasmodium falciparum protoporphyrinogen oxidase 0.0169 0.0678 0.1152
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0107 0.0357
Entamoeba histolytica fatty acid elongase, putative 0.0172 0.0688 1
Mycobacterium ulcerans monoamine oxidase 0.0169 0.0678 0.0629
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0399 0.5821
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0169 0.0678 0.1152
Trypanosoma cruzi UDP-galactopyranose mutase 0.0169 0.0678 1
Brugia malayi SWIRM domain containing protein 0.0169 0.0678 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0169 0.0678 0.1152
Schistosoma mansoni hypothetical protein 0.0032 0.0107 0.0357
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2405 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0107 0.0357
Echinococcus multilocularis GPCR, family 2 0.0032 0.0107 0.0357
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0169 0.0678 0.231
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1322 0.5485 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0107 0.0357
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0169 0.0678 0.1152
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1322 0.5485 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0264 0.3799
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1322 0.5485 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0205 0.2408
Plasmodium vivax hypothetical protein, conserved 0.0169 0.0678 0.1152
Schistosoma mansoni cpg binding protein 0.0029 0.0095 0.0316
Echinococcus multilocularis dnaJ subfamily B 0.042 0.1724 0.5885
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.001 0.0026
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0264 0.3803
Entamoeba histolytica fatty acid elongase, putative 0.0172 0.0688 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0169 0.0678 0.231
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0107 0.1459
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0107 0.1452
Schistosoma mansoni amine oxidase 0.0169 0.0678 0.231
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0399 0.5824
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0233 0.0788
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2235 0.9294 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0107 0.1452
Brugia malayi CXXC zinc finger family protein 0.0029 0.0095 0.1278
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0053 0.0171
Schistosoma mansoni amine oxidase 0.0169 0.0678 0.231
Mycobacterium tuberculosis Possible oxidoreductase 0.0169 0.0678 0.0677
Mycobacterium tuberculosis Conserved hypothetical protein 0.0169 0.0678 0.0677
Schistosoma mansoni hypothetical protein 0.0032 0.0107 0.0357
Schistosoma mansoni microtubule-associated protein tau 0.0709 0.2927 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0171 0.0686 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1322 0.5485 0.5878
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0107 0.1459
Schistosoma mansoni cpg binding protein 0.0031 0.0102 0.034
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0095 0.1271
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1322 0.5485 0.5461
Echinococcus granulosus dnaJ subfamily B 0.042 0.1724 0.5885
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0169 0.0678 0.231
Echinococcus multilocularis 0.0169 0.0678 0.231
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1322 0.5485 0.5461
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Mycobacterium ulcerans oxidoreductase 0.0169 0.0678 0.0629
Brugia malayi hypothetical protein 0.0169 0.0678 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.001 0.0026
Loa Loa (eye worm) hypothetical protein 0.0169 0.0678 1
Schistosoma mansoni hypothetical protein 0.007 0.0264 0.0894
Schistosoma mansoni hypothetical protein 0.0032 0.0107 0.0357
Toxoplasma gondii histone lysine-specific demethylase 0.0169 0.0678 0.9882
Entamoeba histolytica fatty acid elongase, putative 0.0172 0.0688 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65.32 uM Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method ChEMBL. 24909082

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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