TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

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

ChEMBL: CHEMBL3310697

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.

Detailed information for compound 917246