TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 235.279 | Formula: C13H17NO3
H donors: 2 H acceptors: 2 LogP: 0.81 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)NC1c2ccccc2OC([C@H]1O)(C)C
InChi: 1S/C13H17NO3/c1-8(15)14-11-9-6-4-5-7-10(9)17-13(2,3)12(11)16/h4-7,11-12,16H,1-3H3,(H,14,15)/t11?,12-/m0/s1
InChiKey: WKPCEEFYEBZNGP-KIYNQFGBSA-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	glycine receptor subunit beta	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0602	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0602	1	1
Mycobacterium leprae	3-dehydroquinate synthase AroB	0.0199	0.2569	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0248	0.3476	0.3047
Onchocerca volvulus		0.0134	0.1363	0.0658
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0602	1	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0248	0.3476	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Brugia malayi	Cation transporter family protein	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Brugia malayi	hypothetical protein	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Entamoeba histolytica	hypothetical protein	0.0134	0.1363	0.5
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0115	0.1008	0.0416
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Echinococcus multilocularis	nAChR subunit	0.0134	0.1363	0.0795
Brugia malayi	hypothetical protein	0.0115	0.1008	0.0416
Loa Loa (eye worm)	GABA receptor subunit	0.0134	0.1363	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0134	0.1363	0.0795
Schistosoma mansoni	neurotransmitter gated ion channel	0.0115	0.1008	0.1158
Schistosoma mansoni	acetylcholine receptor-related	0.0115	0.1008	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0115	0.1008	0.0855
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0248	0.3476	0.3047
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0248	0.3476	0.3047
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Onchocerca volvulus		0.0532	0.8703	0.8597
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0248	0.3476	0.3047
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0134	0.1363	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0248	0.3476	0.3365
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0134	0.1363	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Loa Loa (eye worm)	ACC-1 protein	0.0248	0.3476	0.3365
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0248	0.3476	0.3994
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0532	0.8703	0.8681
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0093	0.0617	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0617	0.0457
Onchocerca volvulus		0.0248	0.3476	0.2944
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0115	0.1008	0.0855
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0134	0.1363	0.0795
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0248	0.3476	0.3047
Onchocerca volvulus		0.0532	0.8703	0.8597
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0248	0.3476	0.3047
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0602	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0248	0.3476	0.3365
Echinococcus granulosus	nAChR subunit	0.0134	0.1363	0.0795
Brugia malayi	hypothetical protein	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0101	0.0754	0.0867
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Echinococcus multilocularis	glycine receptor subunit beta	0.0248	0.3476	0.3047
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0248	0.3476	0.3047
Brugia malayi	hypothetical protein	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Echinococcus granulosus	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Brugia malayi	Cation transporter family protein	0.0532	0.8703	0.8618
Onchocerca volvulus		0.0115	0.1008	0.0274
Echinococcus granulosus	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0134	0.1363	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0617	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Schistosoma mansoni	nAChR subunit	0.0115	0.1008	0.1158
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0602	1	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0248	0.3476	0.3047
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0115	0.1008	0.0416
Brugia malayi	hypothetical protein	0.0115	0.1008	0.0416
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Echinococcus granulosus	glycine receptor subunit beta	0.0248	0.3476	0.3047
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0107	0.0871	0.1299
Loa Loa (eye worm)	acetylcholine receptor protein	0.0115	0.1008	0.0855
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0199	0.2569	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0107	0.0871	0.1299
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0115	0.1008	0.0416
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0754	0.0597
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0248	0.3476	0.3047
Onchocerca volvulus	Putative nachr subunit	0.0602	1	1
Brugia malayi	Sodium Bile acid symporter family protein	0.0101	0.0754	0.0146
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0115	0.1008	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1363	0.1216
Brugia malayi	Cation transporter family protein	0.0248	0.3476	0.3047
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0107	0.0871	0.1299
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0532	0.8703	1
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Onchocerca volvulus		0.0248	0.3476	0.2944
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0115	0.1008	0.0416
Brugia malayi	excitatory GABA receptor EXP-1A	0.0248	0.3476	0.3047
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Echinococcus multilocularis	nAChR subunit	0.0248	0.3476	0.3047
Onchocerca volvulus		0.0134	0.1363	0.0658
Chlamydia trachomatis	dehyroquinate synthase	0.0199	0.2569	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0115	0.1008	0.0416
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Loa Loa (eye worm)	LGC-31 protein	0.0248	0.3476	0.3365
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0248	0.3476	0.3047
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0248	0.3476	0.3047
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0248	0.3476	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0532	0.8703	0.8681
Mycobacterium ulcerans	3-dehydroquinate synthase	0.0199	0.2569	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0248	0.3476	0.3994
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0602	1	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0248	0.3476	0.3047
Onchocerca volvulus		0.0115	0.1008	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0197	0.003
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Echinococcus multilocularis	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Onchocerca volvulus		0.0532	0.8703	0.8597
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0248	0.3476	0.3994
Echinococcus granulosus	nAChR subunit	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0248	0.3476	0.3994
Schistosoma mansoni	nAChR subunit	0.0115	0.1008	0.1158
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0602	1	1
Echinococcus multilocularis	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0115	0.1008	0.0416
Echinococcus granulosus	glycine receptor subunit beta	0.0248	0.3476	0.3047
Schistosoma mansoni	neurotransmitter gated ion channel	0.0115	0.1008	0.1158
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0199	0.2569	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0617	0.0457
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0248	0.3476	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Loa Loa (eye worm)	hypothetical protein	0.0248	0.3476	0.3365
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0248	0.3476	0.3047
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0248	0.3476	0.3365
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0115	0.1008	0.0416
Onchocerca volvulus		0.0115	0.1008	0.0274
Schistosoma mansoni	nAChR subunit	0.0248	0.3476	0.3994
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0115	0.1008	0.0416
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0248	0.3476	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Schistosoma mansoni	neurotransmitter gated ion channel	0.0134	0.1363	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0248	0.3476	0.3047
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0134	0.1363	0.1566
Echinococcus granulosus	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Schistosoma mansoni	3-dehydroquinate synthase	0.0199	0.2569	0.2952
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0532	0.8703	1
Loa Loa (eye worm)	hypothetical protein	0.0417	0.659	0.6531
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1008	0.0855
Onchocerca volvulus		0.0248	0.3476	0.2944
Echinococcus multilocularis	sodium bile acid cotransporter	0.0101	0.0754	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0602	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Decrease in blood pressure (functional)	= 13 %	Systolic blood pressure was measured at intervals from 1 to 6 h in groups of six rats after oral administration of a dose of 10 mg/kg	ChEMBL.	2391705

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 147854