Detailed information for compound 147854

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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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0248 0.3476 0.3047
Entamoeba histolytica hypothetical protein 0.0134 0.1363 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0115 0.1008 0.0416
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0248 0.3476 0.3994
Onchocerca volvulus 0.0532 0.8703 0.8597
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0248 0.3476 0.3365
Echinococcus multilocularis nAChR subunit 0.0248 0.3476 0.3047
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0115 0.1008 0.0416
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0602 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0101 0.0754 0.0146
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
Echinococcus granulosus glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Schistosoma mansoni acetylcholine receptor-related 0.0115 0.1008 0.1158
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0134 0.1363 0.0795
Echinococcus granulosus glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0199 0.2569 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0248 0.3476 0.3047
Schistosoma mansoni neurotransmitter gated ion channel 0.0115 0.1008 0.1158
Echinococcus granulosus sodium bile acid cotransporter 0.0101 0.0754 0.0146
Loa Loa (eye worm) hypothetical protein 0.0093 0.0617 0.0457
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Brugia malayi excitatory GABA receptor EXP-1A 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
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0115 0.1008 0.0416
Brugia malayi hypothetical protein 0.0115 0.1008 0.0416
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
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
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0602 1 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0115 0.1008 0.0416
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Schistosoma mansoni 3-dehydroquinate synthase 0.0199 0.2569 0.2952
Onchocerca volvulus 0.0532 0.8703 0.8597
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Loa Loa (eye worm) hypothetical protein 0.0532 0.8703 0.8681
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0248 0.3476 0.3994
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0248 0.3476 0.3047
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0134 0.1363 0.0795
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0134 0.1363 0.0795
Echinococcus multilocularis nAChR subunit 0.0134 0.1363 0.0795
Schistosoma mansoni nAChR subunit 0.0115 0.1008 0.1158
Onchocerca volvulus 0.0115 0.1008 0.0274
Onchocerca volvulus 0.0115 0.1008 0.0274
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0602 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0197 0.003
Loa Loa (eye worm) hypothetical protein 0.0071 0.0197 0.003
Schistosoma mansoni acetylcholine receptor subunit beta 0.0115 0.1008 0.1158
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Brugia malayi hypothetical protein 0.0115 0.1008 0.0416
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0248 0.3476 0.3365
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0248 0.3476 0.3047
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0199 0.2569 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0248 0.3476 0.3047
Loa Loa (eye worm) GABA receptor subunit 0.0134 0.1363 0.1216
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0093 0.0617 0.0457
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0248 0.3476 0.3047
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0115 0.1008 0.0855
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0115 0.1008 0.0855
Loa Loa (eye worm) ACC-1 protein 0.0248 0.3476 0.3365
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0248 0.3476 0.3047
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0115 0.1008 0.0416
Echinococcus granulosus nAChR subunit 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0107 0.0871 0.1299
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0602 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0101 0.0754 0.0146
Brugia malayi Cation transporter family 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 0.0248 0.3476 0.3365
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Echinococcus granulosus glycine receptor subunit beta 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0071 0.0197 0.003
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0602 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0248 0.3476 0.3047
Brugia malayi Sodium Bile acid symporter family protein 0.0101 0.0754 0.0146
Echinococcus multilocularis glycine receptor subunit beta 0.0248 0.3476 0.3047
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
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 0.0115 0.1008 0.0855
Brugia malayi hypothetical protein 0.0115 0.1008 0.0416
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Echinococcus multilocularis sodium bile acid cotransporter 0.0101 0.0754 0.0146
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0107 0.0871 0.1299
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0115 0.1008 0.0416
Onchocerca volvulus 0.0532 0.8703 0.8597
Onchocerca volvulus 0.0115 0.1008 0.0274
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0134 0.1363 0.1566
Echinococcus multilocularis glycine receptor subunit beta 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0101 0.0754 0.0597
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0115 0.1008 0.0416
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 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 0.0532 0.8703 0.8681
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0134 0.1363 0.0795
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Echinococcus granulosus glycine receptor subunit beta 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0417 0.659 0.6531
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0248 0.3476 0.3047
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0248 0.3476 0.3047
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0199 0.2569 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0248 0.3476 0.3047
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0248 0.3476 0.3365
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0248 0.3476 0.3365
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0532 0.8703 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0101 0.0754 0.0146
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994
Loa Loa (eye worm) hypothetical protein 0.0093 0.0617 0.0457
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.0617 0.0709
Echinococcus multilocularis sodium bile acid cotransporter 0.0101 0.0754 0.0146
Chlamydia trachomatis dehyroquinate 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 0.0248 0.3476 0.3365
Schistosoma mansoni nAChR subunit 0.0115 0.1008 0.1158
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Loa Loa (eye worm) hypothetical 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 0.0071 0.0197 0.003
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
Loa Loa (eye worm) ACC-1 protein 0.0248 0.3476 0.3365
Brugia malayi hypothetical protein 0.0115 0.1008 0.0416
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
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0248 0.3476 0.3047
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0602 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0115 0.1008 0.0416
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0248 0.3476 0.3994
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0602 1 1
Schistosoma mansoni neurotransmitter gated ion channel 0.0115 0.1008 0.1158
Loa Loa (eye worm) LGC-31 protein 0.0248 0.3476 0.3365
Loa Loa (eye worm) hypothetical protein 0.0134 0.1363 0.1216
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) acetylcholine receptor 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 0.0248 0.3476 0.3365
Onchocerca volvulus 0.0134 0.1363 0.0658
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Onchocerca volvulus 0.0134 0.1363 0.0658
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0532 0.8703 1
Onchocerca volvulus 0.0248 0.3476 0.2944
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0115 0.1008 0.0855
Schistosoma mansoni sodium-bile acid cotransporter related 0.0101 0.0754 0.0867
Loa Loa (eye worm) hypothetical protein 0.0602 1 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
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0248 0.3476 0.3047
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0248 0.3476 0.3047
Onchocerca volvulus 0.0248 0.3476 0.2944
Loa Loa (eye worm) hypothetical protein 0.0071 0.0197 0.003
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0115 0.1008 0.0416
Brugia malayi Cation transporter family protein 0.0248 0.3476 0.3047
Onchocerca volvulus Putative nachr subunit 0.0602 1 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0248 0.3476 0.3365
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0248 0.3476 0.3047
Loa Loa (eye worm) hypothetical protein 0.0071 0.0197 0.003
Echinococcus granulosus nAChR subunit 0.0134 0.1363 0.0795
Onchocerca volvulus 0.0248 0.3476 0.2944
Schistosoma mansoni neurotransmitter gated ion channel 0.0134 0.1363 0.1566
Brugia malayi Cation transporter family protein 0.0532 0.8703 0.8618
Brugia malayi hypothetical protein 0.0115 0.1008 0.0416
Loa Loa (eye worm) hypothetical protein 0.0248 0.3476 0.3365
Schistosoma mansoni nAChR subunit 0.0248 0.3476 0.3994

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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