TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.543 | Formula: C26H31N3O3
H donors: 0 H acceptors: 0 LogP: 4.21 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(CC1)C/C(=C/c1ccccc1)/C
InChi: 1S/C26H31N3O3/c1-19(14-20-6-4-3-5-7-20)16-28-10-12-29(13-11-28)17-25-23-18-31-24-15-21(30-2)8-9-22(24)26(23)27-32-25/h3-9,14-15,23,25H,10-13,16-18H2,1-2H3/b19-14+/t23-,25-/m0/s1
InChiKey: UHVQVIBBKZFOBO-XDFBZRTDSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor alpha 2A	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 2C	Starlite/ChEMBL	References

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
Schistosoma mansoni	d-amino acid oxidase	0.0334	0.8914	1
Schistosoma mansoni	vesicular amine transporter	0.0191	0.4917	0.5465
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Mycobacterium ulcerans	thiamine biosynthesis oxidoreductase ThiO	0.0028	0.0369	0.0284
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0028	0.0369	0.0556
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0028	0.0369	0.0304
Loa Loa (eye worm)	hypothetical protein	0.019	0.4911	0.4911
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	putative neuropeptide receptor	0.0018	0.0101	0.0101
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0028	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0373	1	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.1631	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	follicle stimulating hormone receptor	0.0018	0.0101	0.0101
Brugia malayi	ORL1-like opioid receptor	0.0018	0.0101	0.0101
Brugia malayi	GnHR receptor homolog	0.0018	0.0101	0.0101
Brugia malayi	Dopamine receptor	0.0018	0.0101	0.0101
Brugia malayi	Abnormal catecholamine distribution protein 1	0.0191	0.4917	0.4917
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1631	0.1631
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0018	0.0101	0.0101
Leishmania major	C-8 sterol isomerase-like protein	0.0373	1	1
Brugia malayi	Serotonin receptor	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Schistosoma mansoni	fad oxidoreductase	0.0028	0.0369	0.0304
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0354	0.0354
Onchocerca volvulus		0.0027	0.0354	0.1653
Echinococcus multilocularis	geminin	0.0171	0.4381	0.8888
Schistosoma mansoni	hypothetical protein	0.0171	0.4381	0.4857
Loa Loa (eye worm)	TYRA-2 protein	0.0018	0.0101	0.0101
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0028	0.0369	0.175
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0334	0.8914	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0354	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0028	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0018	0.0101	0.0101
Schistosoma mansoni	lamin	0.0027	0.0354	0.0287
Loa Loa (eye worm)	neuropeptide F receptor	0.0018	0.0101	0.0101
Onchocerca volvulus	Putative fad oxidoreductase	0.0028	0.0369	0.175
Brugia malayi	RE18450p	0.0028	0.0369	0.0369
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0306	0.8137	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	neuropeptide F receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	Melatonin receptor type 1A	0.0018	0.0101	0.0101
Toxoplasma gondii	hypothetical protein	0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	G-protein coupled receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0018	0.0101	0.0101
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0028	0.0369	1
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus multilocularis	musashi	0.0027	0.0354	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0334	0.8914	0.8914
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0028	0.0369	0.0284
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0018	0.0101	0.0101
Brugia malayi	Serotonin receptor	0.0018	0.0101	0.0101
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0028	0.0369	0.0304
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase	0.0028	0.0369	0.0284
Schistosoma mansoni	NAD dehydrogenase	0.0028	0.0369	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.1631	1
Echinococcus multilocularis	lamin dm0	0.0027	0.0354	0.0525
Brugia malayi	AKH receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus granulosus	serotonin transporter	0.0073	0.1631	0.3177
Loa Loa (eye worm)	neuropeptide F receptor	0.0018	0.0101	0.0101
Brugia malayi	G protein-coupled receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0026	0.0324	0.0464
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.1631	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	neuropeptide F receptor	0.0018	0.0101	0.0101
Brugia malayi	cDNA sequence BC016226	0.0028	0.0369	0.0369
Loa Loa (eye worm)	melatonin receptor type 1A	0.0018	0.0101	0.0101
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0028	0.0369	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0027	0.034	0.034
Schistosoma mansoni	fad oxidoreductase	0.0028	0.0369	0.0304
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase GlpD2	0.0028	0.0369	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	larval opioid receptor	0.0018	0.0101	0.0101
Echinococcus granulosus	nmda type glutamate receptor	0.0026	0.0324	0.0464
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0354	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0028	0.0369	0.5
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.1631	0.1736
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1631	0.1631
Onchocerca volvulus		0.0027	0.0354	0.1653
Echinococcus multilocularis	serotonin transporter	0.0073	0.1631	0.3177
Echinococcus granulosus	intermediate filament protein	0.0027	0.0354	0.0525
Brugia malayi	G-protein coupled receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.1631	0.1736
Echinococcus granulosus	synaptic vesicular amine transporter	0.0191	0.4917	1
Echinococcus multilocularis	lamin	0.0027	0.0354	0.0525
Echinococcus granulosus	lamin	0.0027	0.0354	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0373	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.1631	0.1631
Onchocerca volvulus		0.0073	0.1631	1
Echinococcus multilocularis	synaptic vesicular amine transporter	0.0191	0.4917	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	G-protein coupled receptor	0.0018	0.0101	0.0101
Schistosoma mansoni	hypothetical protein	0.0171	0.4381	0.4857
Brugia malayi	intermediate filament protein	0.0027	0.0354	0.0354
Mycobacterium tuberculosis	Possible thiamine biosynthesis oxidoreductase ThiO	0.0028	0.0369	0.0312
Brugia malayi	sulfakinin receptor protein	0.0018	0.0101	0.0101
Echinococcus granulosus	geminin	0.0171	0.4381	0.8888
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0028	0.0369	0.0556
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0018	0.0101	0.0101
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus multilocularis	nmda type glutamate receptor	0.0026	0.0324	0.0464
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0334	0.8914	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0373	1	1
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	0.0191	0.4917	0.4917
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0018	0.0101	0.0101
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0028	0.0369	0.175
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0018	0.0101	0.0101
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0018	0.0101	0.0101
Echinococcus granulosus	lamin dm0	0.0027	0.0354	0.0525
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0028	0.0369	0.0369
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0018	0.0101	0.0101
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.1631	0.1631
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0354	0.0354
Brugia malayi	Dopamine receptor protein 2	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0369	0.0369
Schistosoma mansoni	lamin	0.0027	0.0354	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	G-protein coupled receptor	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	putative neuropeptide receptor NPR1	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0028	0.0369	0.0556
Brugia malayi	Dopamine receptor protein 1	0.0018	0.0101	0.0101
Brugia malayi	G protein-coupled receptor F59B2.13	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0028	0.0369	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	hypothetical protein	0.0018	0.0101	0.0101
Brugia malayi	RE15519p	0.0018	0.0101	0.0101
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.0028	0.0369	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0354	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1631	0.1631
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0101	0.0101

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 2.5 mg kg-1	Effective dose for reversal of medetomidine-induced loss of righting by subcutaneous administration	ChEMBL.	15771448
ED50 (functional)	= 2.5 mg kg-1	Effective dose for reversal of medetomidine-induced loss of righting by subcutaneous administration	ChEMBL.	15771448
ED50 (functional)	> 10 mg kg-1	Effective dose for antagonism of pCA-induced excitation by subcutaneous administration	ChEMBL.	15771448
ED50 (functional)	> 10 mg kg-1	Effective dose for antagonism of pCA-induced excitation by subcutaneous administration	ChEMBL.	15771448
Ki (functional)	= 0.2 nM	Binding affinity for alpha-2C adrenergic receptor	ChEMBL.	15771448
Ki (functional)	= 0.2 nM	Binding affinity for alpha-2C adrenergic receptor	ChEMBL.	15771448
Ki (binding)	= 0.5 nM	Binding affinity for alpha-2A adrenergic receptor	ChEMBL.	15771448
Ki (binding)	= 0.5 nM	Binding affinity for alpha-2A adrenergic receptor	ChEMBL.	15771448

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: CHEMBL176002

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 312343