TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 219.28 | Formula: C13H17NO2
H donors: 1 H acceptors: 1 LogP: 1.96 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC[C@H]2[C@H]1COc1c2cccc1O
InChi: 1S/C13H17NO2/c1-14-7-3-5-9-10-4-2-6-12(15)13(10)16-8-11(9)14/h2,4,6,9,11,15H,3,5,7-8H2,1H3/t9-,11-/m1/s1
InChiKey: CXGQRIUDJGHMQS-MWLCHTKSSA-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
Bos taurus	Dopamine receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 2 (5-HT2) receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 2 (5-HT2) receptor	460 aa	408 aa	20.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 2 (5-HT2) receptor	460 aa	405 aa	31.1 %
Onchocerca volvulus		Dopamine receptor	446 aa	359 aa	21.4 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Dopamine receptor	446 aa	393 aa	32.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 2 (5-HT2) receptor	460 aa	427 aa	28.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	409 aa	21.8 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 2 (5-HT2) receptor	460 aa	417 aa	21.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	412 aa	19.7 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	409 aa	21.5 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine receptor	446 aa	373 aa	27.1 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2 (5-HT2) receptor	460 aa	412 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Brugia malayi	Calcium binding EGF domain containing protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0153	0.2722	0.2722
Onchocerca volvulus		0.0473	1	1
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Echinococcus multilocularis	notch	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus granulosus	protein jagged 1	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0095	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2982	0.1823
Giardia lamblia	High cysteine protein	0.0153	0.2722	1
Brugia malayi	Cadherin domain containing protein	0.0153	0.2722	0.2722
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Brugia malayi	GCC2 and GCC3 family protein	0.0153	0.2722	0.2722
Brugia malayi	Animal haem peroxidase family protein	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	animal heme peroxidase	0.0473	1	1
Trichomonas vaginalis	mercuric reductase, putative	0.0033	0	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0033	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0473	1	1
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Echinococcus granulosus	neurogenic locus protein delta	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus multilocularis	serotonin receptor	0.0164	0.2982	0.2982
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0153	0.2722	0.2722
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Treponema pallidum	NADH oxidase	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus granulosus	thioredoxin glutathione reductase	0.0097	0.1446	0.1446
Plasmodium falciparum	glutathione reductase	0.0095	0.1417	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus granulosus	neurogenic locus notch protein	0.0153	0.2722	0.2722
Schistosoma mansoni	peroxidasin	0.0473	1	1
Brugia malayi	glutathione reductase	0.0095	0.1417	0.1417
Toxoplasma gondii	EGF family domain-containing protein	0.0153	0.2722	1
Brugia malayi	Blistered cuticle protein 3	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus granulosus	notch	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Plasmodium falciparum	thioredoxin reductase	0.0095	0.1417	1
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Schistosoma mansoni	peroxidasin	0.0473	1	1
Echinococcus granulosus	fibropellin Ia	0.0153	0.2722	0.2722
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Echinococcus granulosus	delta-like protein 1	0.0153	0.2722	0.2722
Echinococcus granulosus	biogenic amine 5HT receptor	0.0164	0.2982	0.2982
Echinococcus multilocularis	protein jagged 1	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	animal heme peroxidase	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Onchocerca volvulus		0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Echinococcus multilocularis	peroxidasin	0.0473	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0473	1	1
Brugia malayi	notch-like transmembrane receptor	0.0153	0.2722	0.2722
Echinococcus multilocularis	fibropellin Ia	0.0153	0.2722	0.2722
Trichomonas vaginalis	glutathione reductase, putative	0.0033	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Schistosoma mansoni	cell polarity protein	0.0153	0.2722	0.2722
Echinococcus multilocularis	neurogenic locus notch protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0097	0.1446	0.1446
Plasmodium vivax	glutathione reductase, putative	0.0095	0.1417	1
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Onchocerca volvulus	Dual oxidase homolog	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Toxoplasma gondii	thioredoxin reductase	0.0095	0.1417	0.5208
Onchocerca volvulus	Peroxidase homolog	0.0473	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0153	0.2722	0.2722
Trypanosoma brucei	trypanothione reductase	0.0095	0.1417	1
Echinococcus multilocularis	protein jagged 1	0.0153	0.2722	0.2722
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0033	0	0.5
Echinococcus multilocularis	protein jagged 2	0.0153	0.2722	0.2722
Onchocerca volvulus	Peroxidase homolog	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Brugia malayi	Animal haem peroxidase family protein	0.0473	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0095	0.1417	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0033	0	0.5
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Echinococcus granulosus	neurogenic locus notch protein 4	0.0153	0.2722	0.2722
Echinococcus multilocularis	slit 2 protein	0.0153	0.2722	0.2722
Schistosoma mansoni	laminin gamma-3 chain	0.0153	0.2722	0.2722
Echinococcus granulosus	slit 2 protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Brugia malayi	Animal haem peroxidase family protein	0.0473	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0473	1	1
Echinococcus granulosus	peroxidasin	0.0473	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0473	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0153	0.2722	0.2722
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	notch protein	0.0153	0.2722	0.152
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Echinococcus granulosus	protein jagged 1	0.0153	0.2722	0.2722
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Schistosoma mansoni	slit	0.0153	0.2722	0.2722
Echinococcus multilocularis	neurogenic locus notch protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Brugia malayi	Delta serrate ligand family protein	0.0153	0.2722	0.2722
Brugia malayi	Muscle positioning protein 4	0.0153	0.2722	0.2722
Echinococcus granulosus	neurogenic locus notch protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0153	0.2722	0.2722
Brugia malayi	Cadherin domain containing protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Echinococcus granulosus	neural cadherin	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Brugia malayi	Peroxidasin	0.0473	1	1
Brugia malayi	EGF-like domain containing protein	0.0153	0.2722	0.2722
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0164	0.2982	0.2982
Schistosoma mansoni	notch	0.0153	0.2722	0.2722
Echinococcus multilocularis	neural cadherin	0.0153	0.2722	0.2722
Onchocerca volvulus		0.0473	1	1
Echinococcus granulosus	protein jagged 2	0.0153	0.2722	0.2722
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2982	0.1823
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0153	0.2722	0.2722
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0033	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0033	0	0.5
Loa Loa (eye worm)	Notch2	0.0153	0.2722	0.152
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0153	0.2722	0.2722
Echinococcus granulosus	protein jagged 2	0.0153	0.2722	0.2722
Schistosoma mansoni	hypothetical protein	0.0153	0.2722	0.2722
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0164	0.2982	0.2982
Plasmodium vivax	thioredoxin reductase, putative	0.0095	0.1417	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0153	0.2722	0.2722
Brugia malayi	Animal haem peroxidase family protein	0.0473	1	1
Loa Loa (eye worm)	hypothetical protein	0.0473	1	1
Leishmania major	trypanothione reductase	0.0095	0.1417	1
Schistosoma mansoni	septate junction protein	0.0153	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2722	0.152
Brugia malayi	Thioredoxin reductase	0.0095	0.1417	0.1417

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (binding)	= -46 %	Concentration necessary to achieve half maximal inhibition of [3H]-spiperone binding dopamine receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -46 %	Concentration necessary to achieve half maximal inhibition of [3H]-spiperone binding dopamine receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -45 %	Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -45 %	Concentration necessary to achieve half maximal inhibition of [3H]-8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -41 %	Concentration necessary to achieve half maximal inhibition of [3H]-clonidine binding to alpha-2 adrenergic receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -41 %	Concentration necessary to achieve half maximal inhibition of [3H]-clonidine binding to alpha-2 adrenergic receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -2 %	Concentration necessary to achieve half maximal inhibition of [125I]- Iodocyanopindolol binding to 5-hydroxytryptamine 1B receptor at 1 uM	ChEMBL.	2537429
Change (binding)	= -2 %	Concentration necessary to achieve half maximal inhibition of [125I]- Iodocyanopindolol binding to 5-hydroxytryptamine 1B receptor at 1 uM	ChEMBL.	2537429
IC50 (binding)	= 0.011 uM	Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine receptor at 1 uM	ChEMBL.	2537429
IC50 (binding)	= 0.011 uM	Concentration necessary to achieve half maximal inhibition of [3H](+)-23amino-6,7-dihydroxy-1,2,3,4-tetrahydronaphthalene binding to dopamine receptor at 1 uM	ChEMBL.	2537429
IC50 (binding)	= 1.26 uM	Concentration necessary to achieve half maximal inhibition of [3H]-ketanserin binding to 5-hydroxytryptamine 2 receptor at 1 uM	ChEMBL.	2537429
IC50 (binding)	= 1.26 uM	Concentration necessary to achieve half maximal inhibition of [3H]-ketanserin binding to 5-hydroxytryptamine 2 receptor at 1 uM	ChEMBL.	2537429

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: CHEMBL165290

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 280790