Detailed information for compound 49893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.436 | Formula: C22H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NCCCC/C=N/OC(=O)c2ccccc2)c2c(c1)cccn2
  • InChi: 1S/C22H23N3O3/c1-27-19-15-18-11-8-13-24-21(18)20(16-19)23-12-6-3-7-14-25-28-22(26)17-9-4-2-5-10-17/h2,4-5,8-11,13-16,23H,3,6-7,12H2,1H3/b25-14+
  • InChiKey: HRHYDXGSEGOPCO-AFUMVMLFSA-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
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0223 0.0701 0.0701
Echinococcus multilocularis nAChR subunit 0.0387 0.1639 0.5782
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0179 0.0446 0.0446
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0596 0.2835 0.2835
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0387 0.1639 0.1639
Entamoeba histolytica hypothetical protein 0.0209 0.0617 0.5
Loa Loa (eye worm) ACC-1 protein 0.0387 0.1639 0.1639
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0387 0.1639 0.1639
Onchocerca volvulus 0.0179 0.0446 0.0446
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0387 0.1639 0.1639
Echinococcus granulosus nAChR subunit 0.0209 0.0617 0.2177
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0387 0.1639 0.5782
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0387 0.1639 0.5782
Schistosoma mansoni neurotransmitter gated ion channel 0.0209 0.0617 0.0617
Onchocerca volvulus 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0387 0.1639 0.5782
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0387 0.1639 0.1639
Brugia malayi excitatory GABA receptor EXP-1A 0.0387 0.1639 0.1639
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0387 0.1639 0.1639
Mycobacterium ulcerans carboxylesterase, LipT 0.0101 0 0.5
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0179 0.0446 0.0446
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0387 0.1639 0.5782
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0179 0.0446 0.1572
Echinococcus multilocularis carboxylesterase 5A 0.0596 0.2835 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0387 0.1639 0.5782
Echinococcus multilocularis glycine receptor subunit beta 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.1669 0.8978 0.8978
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0179 0.0446 0.1572
Schistosoma mansoni neurotransmitter gated ion channel 0.0179 0.0446 0.0446
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.1848 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Onchocerca volvulus 0.0179 0.0446 0.0446
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0387 0.1639 0.5782
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0387 0.1639 0.5782
Onchocerca volvulus 0.0209 0.0617 0.0617
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0387 0.1639 0.1639
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0387 0.1639 0.5782
Mycobacterium tuberculosis Carboxylesterase LipT 0.0101 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0387 0.1639 0.5782
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Onchocerca volvulus 0.1848 1 1
Echinococcus multilocularis nAChR subunit 0.0209 0.0617 0.2177
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0209 0.0617 0.0617
Onchocerca volvulus 0.0387 0.1639 0.1639
Brugia malayi hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0387 0.1639 0.1639
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0194 0.0532 0.0532
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Onchocerca volvulus Putative nachr subunit 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0387 0.1639 0.1639
Echinococcus granulosus acetylcholinesterase 0.0596 0.2835 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0596 0.2835 0.2835
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0209 0.0617 0.0617
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0179 0.0446 0.0446
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Onchocerca volvulus 0.0209 0.0617 0.0617
Schistosoma mansoni voltage-gated potassium channel 0.0244 0.0818 0.0818
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) acetylcholine receptor protein 0.0179 0.0446 0.0446
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0223 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Echinococcus granulosus glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Schistosoma mansoni nAChR subunit 0.0179 0.0446 0.0446
Onchocerca volvulus 0.1848 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0387 0.1639 0.1639
Loa Loa (eye worm) ACC-1 protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0208 0.0617 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0179 0.0446 0.0446
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Onchocerca volvulus 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Schistosoma mansoni nAChR subunit 0.0179 0.0446 0.0446
Echinococcus granulosus glycine receptor subunit beta 0.0387 0.1639 0.5782
Loa Loa (eye worm) LGC-31 protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0223 0.0701 0.2472
Brugia malayi hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.1848 1 1
Schistosoma mansoni neurotransmitter gated ion channel 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0209 0.0617 0.0617
Loa Loa (eye worm) hypothetical protein 0.0596 0.2835 0.2835
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0387 0.1639 0.1639
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0209 0.0617 0.0617
Brugia malayi hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Echinococcus granulosus glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0223 0.0701 0.2472
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Echinococcus granulosus acetylcholinesterase 0.0596 0.2835 1
Echinococcus multilocularis acetylcholinesterase 0.0596 0.2835 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0387 0.1639 0.1639
Echinococcus multilocularis acetylcholinesterase 0.0596 0.2835 1
Brugia malayi hypothetical protein 0.0179 0.0446 0.0446
Schistosoma mansoni acetylcholine receptor subunit beta 0.0179 0.0446 0.0446
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0387 0.1639 0.1639
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Schistosoma mansoni voltage-gated potassium channel 0.0244 0.0818 0.0818
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0179 0.0446 0.0446
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0179 0.0446 0.1572
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0387 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.1848 1 1
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Brugia malayi hypothetical protein 0.0179 0.0446 0.0446
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0387 0.1639 0.5782
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0179 0.0446 0.1572
Brugia malayi Cation transporter family protein 0.0387 0.1639 0.1639
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0179 0.0446 0.1572
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Echinococcus granulosus carboxylesterase 5A 0.0596 0.2835 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0179 0.0446 0.0446
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0387 0.1639 0.1639
Echinococcus granulosus glycine receptor subunit alpha 1 0.0387 0.1639 0.5782
Brugia malayi Carboxylesterase family protein 0.0596 0.2835 0.2835
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0387 0.1639 0.1639
Echinococcus granulosus nAChR subunit 0.0387 0.1639 0.5782
Schistosoma mansoni acetylcholine receptor-related 0.0179 0.0446 0.0446
Echinococcus multilocularis glycine receptor subunit beta 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0209 0.0617 0.0617
Brugia malayi Carboxylesterase family protein 0.0596 0.2835 0.2835
Loa Loa (eye worm) carboxylesterase 0.0596 0.2835 0.2835
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0387 0.1639 0.1639
Echinococcus granulosus glycine receptor subunit beta 0.0387 0.1639 0.5782
Loa Loa (eye worm) acetylcholinesterase 1 0.0596 0.2835 0.2835
Brugia malayi Cation transporter family protein 0.0387 0.1639 0.1639
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0387 0.1639 0.5782
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Loa Loa (eye worm) hypothetical protein 0.0179 0.0446 0.0446
Onchocerca volvulus 0.1848 1 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0209 0.0617 0.0617
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0387 0.1639 0.1639
Schistosoma mansoni nAChR subunit 0.0387 0.1639 0.1639
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.1848 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 0.0617 0.0617
Onchocerca volvulus 0.0387 0.1639 0.1639
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0208 0.0617 1
Loa Loa (eye worm) GABA receptor subunit 0.0209 0.0617 0.0617

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2 p.p.m. Inhibitory activity against second generation merozoids of Eimeria tenella in chick hepatocyte assay; value given as 0.2-1.0 ChEMBL. 9873375

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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