Detailed information for compound 24561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.517 | Formula: C25H30N2O4
  • H donors: 3 H acceptors: 4 LogP: 0.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC(=O)Nc1cccc2c1CC(N1CCC(CC1)c1ccccc1)C(C2)O
  • InChi: 1S/C25H30N2O4/c28-23-15-19-7-4-8-21(26-24(29)9-10-25(30)31)20(19)16-22(23)27-13-11-18(12-14-27)17-5-2-1-3-6-17/h1-8,18,22-23,28H,9-16H2,(H,26,29)(H,30,31)
  • InChiKey: FAPSTNUVDQHIDG-UHFFFAOYSA-N  

Network

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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 solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0263 0.9735 0.9735
Schistosoma mansoni neurotransmitter gated ion channel 0.0142 0.1399 0.1399
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0142 0.1399 0.1399
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0142 0.1399 0.1399
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0263 0.9735 0.9735
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0142 0.1399 0.1399
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0263 0.9735 0.9735
Brugia malayi excitatory GABA receptor EXP-1A 0.0263 0.9735 0.9735
Echinococcus granulosus glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0142 0.1399 0.1399
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0263 0.9735 0.9735
Echinococcus granulosus glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Loa Loa (eye worm) LGC-31 protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Onchocerca volvulus 0.0263 0.9735 0.9735
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0263 0.9735 0.9735
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0142 0.1399 0.1399
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0263 0.9735 0.9735
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0263 0.9735 0.9735
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0142 0.1399 0.1399
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Onchocerca volvulus 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Echinococcus granulosus nAChR subunit 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0263 0.9735 0.9735
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus granulosus glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Loa Loa (eye worm) ACC-1 protein 0.0263 0.9735 0.9735
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0263 0.9735 0.9735
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0263 0.9735 0.9735
Echinococcus granulosus glycine receptor subunit beta 0.0263 0.9735 0.9735
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) GABA receptor subunit 0.0142 0.1399 0.1399
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0263 0.9735 0.9735
Brugia malayi Cation transporter family protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0263 0.9735 0.9735
Entamoeba histolytica hypothetical protein 0.0142 0.1399 0.5
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Onchocerca volvulus Putative nachr subunit 0.0263 0.9735 0.9735
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0263 0.9735 0.9735
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0142 0.1399 0.1399
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 1 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0263 0.9735 0.9735
Echinococcus multilocularis glycine receptor subunit beta 0.0263 0.9735 0.9735
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0263 0.9735 0.9735
Echinococcus multilocularis nAChR subunit 0.0142 0.1399 0.1399
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0263 0.9735 0.9735
Echinococcus granulosus nAChR subunit 0.0142 0.1399 0.1399
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0263 0.9735 0.9735
Brugia malayi Cation transporter family protein 0.0263 0.9735 0.9735
Echinococcus granulosus glycine receptor subunit beta 0.0263 0.9735 0.9735
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0263 0.9735 0.9735
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0263 0.9735 0.9735
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 1 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Echinococcus multilocularis glycine receptor subunit beta 0.0263 0.9735 0.9735
Loa Loa (eye worm) ACC-1 protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0263 0.9735 0.9735
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0263 0.9735 0.9735
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0142 0.1399 0.1399
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Onchocerca volvulus 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0263 0.9735 0.9735
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0263 0.9735 0.9735
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0263 0.9735 0.9735
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 1 1
Schistosoma mansoni nAChR subunit 0.0263 0.9735 0.9735
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0263 0.9735 0.9735
Brugia malayi Cation transporter family protein 0.0263 0.9735 0.9735
Echinococcus multilocularis nAChR subunit 0.0263 0.9735 0.9735
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735
Loa Loa (eye worm) hypothetical protein 0.0142 0.1399 0.1399
Loa Loa (eye worm) hypothetical protein 0.0263 0.9735 0.9735

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295
IC50 (binding) = 50 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295

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.
 
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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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