TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 388.459 | Formula: C24H24N2O3
H donors: 0 H acceptors: 1 LogP: 3.56 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)COc1ccc(cc1)c1noc(c1)/C=C/1\CN2CC1CC2
InChi: 1S/C24H24N2O3/c1-27-21-6-2-17(3-7-21)16-28-22-8-4-18(5-9-22)24-13-23(29-25-24)12-20-15-26-11-10-19(20)14-26/h2-9,12-13,19H,10-11,14-16H2,1H3/b20-12+
InChiKey: MARULEJWKPYSRB-UDWIEESQSA-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
Mycobacterium ulcerans	hypothetical protein	0.0189	0.0277	0.1496
Schistosoma mansoni	hypothetical protein	0.0201	0.0298	0.0298
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.017	0.0245	0.3871
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0015	0.0015
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0015	0.0015
Onchocerca volvulus		0.0032	0.0015	0.0088
Echinococcus granulosus	BC026374 protein S09 family	0.101	0.1657	0.1657
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.017	0.0245	0.3397
Schistosoma mansoni	lipoxygenase	0.0066	0.0071	0.0071
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.0039	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.101	0.1657	1
Schistosoma mansoni	glutamate receptor NMDA	0.0026	0.0004	0.0004
Brugia malayi	Carboxylesterase family protein	0.5977	1	1
Echinococcus granulosus	lamin	0.0032	0.0015	0.0015
Echinococcus multilocularis	para nitrobenzyl esterase	0.101	0.1657	0.1657
Brugia malayi	hypothetical protein	0.101	0.1657	0.1657
Echinococcus multilocularis	neuroligin	0.101	0.1657	0.1657
Echinococcus multilocularis	lamin	0.0032	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0015	0.0015
Echinococcus granulosus	glutamate receptor 2	0.0026	0.0004	0.0004
Brugia malayi	intermediate filament protein	0.0032	0.0015	0.0015
Schistosoma mansoni	lamin	0.0032	0.0015	0.0015
Echinococcus granulosus	intermediate filament protein	0.0032	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0004	0.0004
Brugia malayi	Carboxylesterase family protein	0.101	0.1657	0.1657
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.101	0.1657	0.1657
Echinococcus granulosus	para nitrobenzyl esterase	0.101	0.1657	0.1657
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0046	1
Onchocerca volvulus		0.0032	0.0015	0.0088
Echinococcus granulosus	nmda type glutamate receptor	0.0061	0.0064	0.0064
Schistosoma mansoni	acetylcholinesterase	0.101	0.1657	0.1657
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0066	0.0071	0.0071
Loa Loa (eye worm)	acetylcholinesterase 1	0.5977	1	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0168	0.0243	0.0243
Schistosoma mansoni	neuroligin 3 (S09 family)	0.101	0.1657	0.1657
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0358	0.0562	1
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Echinococcus multilocularis	musashi	0.0032	0.0015	0.0015
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0145	0.0204	0.0204
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5977	1	1
Brugia malayi	Cytochrome P450 family protein	0.0058	0.0058	0.0058
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0044	0.0035	0.5
Leishmania major	mitochondrial DNA polymerase beta	0.0358	0.0562	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0173	0.0251	0.0251
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0173	0.0251	0.0251
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0026	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.5977	1	1
Onchocerca volvulus		0.101	0.1657	1
Onchocerca volvulus		0.101	0.1657	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0004	0.0004
Onchocerca volvulus		0.0252	0.0383	0.2313
Echinococcus multilocularis	geminin	0.0201	0.0298	0.0298
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0072	0.0082	0.0082
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0072	0.0082	0.0293
Loa Loa (eye worm)	carboxylesterase	0.101	0.1657	0.1657
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.0004	0.0004
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0026	0.0004	0.0004
Schistosoma mansoni	lamin	0.0032	0.0015	0.0015
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.101	0.1657	0.1657
Echinococcus multilocularis	BC026374 protein (S09 family)	0.101	0.1657	0.1657
Echinococcus multilocularis	acetylcholinesterase	0.5977	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0004	0.0004
Brugia malayi	Carboxylesterase family protein	0.101	0.1657	0.1657
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Echinococcus granulosus	acetylcholinesterase	0.5977	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0015	0.0015
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0072	0.0082	0.0082
Loa Loa (eye worm)	cytochrome P450 family protein	0.0058	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.5977	1	1
Echinococcus multilocularis	glutamate receptor 2	0.0026	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Onchocerca volvulus		0.101	0.1657	1
Echinococcus multilocularis	carboxylesterase 5A	0.5977	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.101	0.1657	1
Echinococcus granulosus	acetylcholinesterase	0.5977	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0061	0.0064	0.0064
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.0039	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0072	0.0082	1
Schistosoma mansoni	glutamate receptor NMDA	0.0145	0.0204	0.0204
Onchocerca volvulus		0.101	0.1657	1
Loa Loa (eye worm)	acetyltransferase	0.0173	0.0251	0.0251
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0046	0.0046
Brugia malayi	Carboxylesterase family protein	0.101	0.1657	0.1657
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0189	0.0277	0.1496
Schistosoma mansoni	aldehyde dehydrogenase	0.0072	0.0082	0.0082
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0044	0.0035	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0358	0.0562	1
Brugia malayi	Pax transcription factor protein 2	0.0252	0.0383	0.0383
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0004	0.0004
Brugia malayi	Carboxylesterase family protein	0.101	0.1657	0.1657
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0082	0.0293
Toxoplasma gondii	hypothetical protein	0.0058	0.0058	0.3203
Schistosoma mansoni	gliotactin	0.101	0.1657	0.1657
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0014	0.0014
Echinococcus granulosus	geminin	0.0201	0.0298	0.0298
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0066	0.0071	0.0071
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.0004	0.0004
Chlamydia trachomatis	glutamine binding protein	0.0044	0.0035	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0082	0.0293
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0044	0.0035	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.101	0.1657	0.1657
Echinococcus multilocularis	nmda type glutamate receptor	0.0061	0.0064	0.0064
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0082	0.0293
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.101	0.1657	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0173	0.0251	0.0251
Echinococcus granulosus	neuroligin	0.101	0.1657	0.1657
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.0039	0.5
Echinococcus granulosus	carboxylesterase 5A	0.5977	1	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0252	0.0383	0.0383
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.101	0.1657	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0061	0.0064	0.0358
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0358	0.0562	1
Loa Loa (eye worm)	hypothetical protein	0.101	0.1657	0.1657
Loa Loa (eye worm)	carboxylesterase	0.5977	1	1
Onchocerca volvulus		0.101	0.1657	1
Schistosoma mansoni	hypothetical protein	0.0201	0.0298	0.0298
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.017	0.0245	0.3871
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0145	0.0204	0.0204
Echinococcus multilocularis	acetylcholinesterase	0.5977	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.101	0.1657	1
Echinococcus multilocularis	lamin dm0	0.0032	0.0015	0.0015
Schistosoma mansoni	aldehyde dehydrogenase	0.0072	0.0082	0.0082
Echinococcus granulosus	lamin dm0	0.0032	0.0015	0.0015
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.101	0.1657	0.1657
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.101	0.1657	0.1657
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.101	0.1657	0.1657
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0015	0.0015
Trichomonas vaginalis	spcc417.12 protein, putative	0.101	0.1657	1
Loa Loa (eye worm)	carboxylesterase	0.101	0.1657	0.1657

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	%	Ability to displace [3H]-N-methylscopolamine binding to M3 human recombinant muscarinic receptor in CHO cells at concentration 10 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	%	Ability to displace [3H]-N-methylscopolamine binding to M2 human recombinant muscarinic receptor in CHO cells at concentration 1 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	%	Ability to displace [3H]-N-methylscopolamine binding to M3 human recombinant muscarinic receptor in CHO cells at concentration 1 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	%	Ability to displace [3H]-N-methylscopolamine binding to M2 human recombinant muscarinic receptor in CHO cells at concentration 10 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	0 %	Ability to displace [3H]-N-methylscopolamine binding to M2 human recombinant muscarinic receptor in CHO cells at concentration 1 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	0 %	Ability to displace [3H]-N-methylscopolamine binding to M2 human recombinant muscarinic receptor in CHO cells at concentration 10 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	0 %	Ability to displace [3H]-N-methylscopolamine binding to M3 human recombinant muscarinic receptor in CHO cells at concentration 1 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	0 %	Ability to displace [3H]-N-methylscopolamine binding to M3 human recombinant muscarinic receptor in CHO cells at concentration 10 microM; ND=No data	ChEMBL.	10522693
Inhibition (binding)	= 0 %	Ability to displace [3H]-cytisine binding to Nicotinic acetylcholine receptor in synaptic membrane fractions from rat cerebral cortices at a concentration of 10 uM.	ChEMBL.	10522693
Inhibition (binding)	= 0 %	Ability to displace [3H]-cytisine binding to Nicotinic acetylcholine receptor in synaptic membrane fractions from rat cerebral cortices at a concentration of 10 uM.	ChEMBL.	10522693
Inhibition (binding)	= 69 %	Ability to displace [3H]-N-methylscopolamine binding to M1 human recombinant muscarinic receptor in CHO cells at concentration 1 microM.	ChEMBL.	10522693
Inhibition (binding)	= 69 %	Ability to displace [3H]-N-methylscopolamine binding to M1 human recombinant muscarinic receptor in CHO cells at concentration 1 microM.	ChEMBL.	10522693
Inhibition (binding)	= 84 %	Ability to displace [3H]-N-methylscopolamine binding to M1 human recombinant muscarinic receptor in CHO cells at concentration 10 microM.	ChEMBL.	10522693
Inhibition (binding)	= 84 %	Ability to displace [3H]-N-methylscopolamine binding to M1 human recombinant muscarinic receptor in CHO cells at concentration 10 microM.	ChEMBL.	10522693

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: CHEMBL96135

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 155445