Detailed information for compound 1833688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.472 | Formula: C21H28N4O3
  • H donors: 1 H acceptors: 2 LogP: 2.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1[C@@H]2CCC[C@H]1C[C@@H](C2)NC(=O)c1cccc2c1nc(o2)N1CCOCC1
  • InChi: 1S/C21H28N4O3/c1-24-15-4-2-5-16(24)13-14(12-15)22-20(26)17-6-3-7-18-19(17)23-21(28-18)25-8-10-27-11-9-25/h3,6-7,14-16H,2,4-5,8-13H2,1H3,(H,22,26)/t14-,15-,16+
  • InChiKey: RXDWERDONCYTQT-PHZGNYQRSA-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 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.193 0.1906
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.193 0.1906
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.043 0.0193
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.193 0.1906
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Brugia malayi Cation transporter family protein 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Brugia malayi Cation transporter family protein 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0015 0.193 0.193
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.1414 0.1316
Loa Loa (eye worm) hypothetical protein 0.0009 0.043 0.0193
Brugia malayi Cation transporter family protein 0.0015 0.193 0.1906
Onchocerca volvulus 0.0015 0.193 1
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.043 0.0193
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.043 0.0193
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.193 0.1906
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.193 0.1906
Onchocerca volvulus 0.0015 0.193 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0015 0.193 0.193
Onchocerca volvulus 0.0015 0.193 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.193 0.193
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.193 0.1906
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.193 0.1906
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.9017 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Entamoeba histolytica hypothetical protein 0.0008 0.0261 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1414 0.1414
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.193 0.1906
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.043 0.043
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.193 0.1906
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.193 0.1906
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.193 0.193
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.193 0.1906
Onchocerca volvulus 0.0015 0.193 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.043 0.0193
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus granulosus nAChR subunit 0.0015 0.193 0.1906
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0039 0.7603 0.8385
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.193 0.193
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.9017 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.193 0.1906
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.043 0.0193
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.043 0.043
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0008 0.0261 0.0261
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1414 0.1414
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.193 0.1906
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.193 0.1906
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.193 0.1906
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.043 0.0193
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.043 0.043
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.9017 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.193 0.1906
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.043 0.0193
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.193 0.1906
Onchocerca volvulus 0.0015 0.193 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.0013 0.1414 0.1316
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.043 0.0193
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.1414 0.1316
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.193 0.1906
Schistosoma mansoni neurotransmitter gated ion channel 0.0008 0.0261 0.0261
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0008 0.0261 0.0261
Loa Loa (eye worm) ACC-1 protein 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.193 0.1906
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.193 0.1906
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.043 0.0193
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Onchocerca volvulus 0.0015 0.193 1
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.9017 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.043 0.0193
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.1414 0.1316
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Echinococcus granulosus voltage gated potassium channel 0.0013 0.1414 0.1316
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus multilocularis nAChR subunit 0.0015 0.193 0.1906
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8312 1
Onchocerca volvulus Putative nachr subunit 0.0015 0.193 1
Loa Loa (eye worm) ACC-1 protein 0.0015 0.193 0.1906
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.193 0.1906
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.043 0.0193
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.043 0.043
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.043 0.0193
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.193 0.1906
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.193 0.1906
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.193 0.1906
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.043 0.0193
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.193 0.1906
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.193 0.193
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.043 0.0193
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.1414 0.1316
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.193 0.1906
Loa Loa (eye worm) LGC-31 protein 0.0015 0.193 0.1906
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.193 0.1906
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.193 0.1906
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.193 0.1906
Schistosoma mansoni nAChR subunit 0.0015 0.193 0.193
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8312 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.193 0.1906

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 uM Inhibition of human ERG expressed in HEK cells by patch clamp technique ChEMBL. 20889341
IC50 (ADMET) > 50 uM Inhibition of human CYP3A4 ChEMBL. 20889341
Ki (binding) = 40 nM Binding affinity to human HT3A receptor ChEMBL. 20889341

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

Bibliographic References

1 literature reference was collected for this gene.

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