Detailed information for compound 153993

Basic information

Technical information
  • TDR Targets ID: 153993
  • Name: 2-[(5-methyl-1H-imidazol-4-yl)methyl]-4-quino lin-8-yl-1,3-thiazole
  • MW: 306.385 | Formula: C17H14N4S
  • H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1[nH]cnc1Cc1scc(n1)c1cccc2c1nccc2
  • InChi: 1S/C17H14N4S/c1-11-14(20-10-19-11)8-16-21-15(9-22-16)13-6-2-4-12-5-3-7-18-17(12)13/h2-7,9-10H,8H2,1H3,(H,19,20)
  • InChiKey: DVTRMRRJKIYJHT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(8-quinolyl)thiazole
  • 8-[2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazol-4-yl]quinoline
  • 8-[2-[(5-methyl-1H-imidazol-4-yl)methyl]thiazol-4-yl]quinoline
  • 8-[2-[(5-methyl-1H-imidazol-4-yl)methyl]-4-thiazolyl]quinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus hexokinase 0.0422 1 1
Trypanosoma cruzi hexokinase, putative 0.0422 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168
Onchocerca volvulus 0.0422 1 1
Onchocerca volvulus 0.0422 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0091 0.0091
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0168 0.0168
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Toxoplasma gondii hexokinase 0.0422 1 0.5
Loa Loa (eye worm) hexokinase 0.0422 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168
Brugia malayi Cation transporter family protein 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hexokinase 0.0265 0.6201 0.6201
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0168 0.0168
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0795 0.0795
Echinococcus granulosus hexokinase type 2 0.0422 1 1
Onchocerca volvulus 0.0265 0.6201 0.6136
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0168 0.0168
Schistosoma mansoni hexokinase 0.0422 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.3046 0.3046
Entamoeba histolytica hexokinase 1 0.0422 1 0.5
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0168 0.0168
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Trypanosoma brucei hexokinase 0.0422 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0168 0.0168
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Loa Loa (eye worm) hexokinase type II 0.0422 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0886 0.0886
Echinococcus multilocularis hexokinase 0.0422 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0015 0.0168 0.0168
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0168 0.0168
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Echinococcus multilocularis hexokinase 0.0422 1 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0168 0.0168
Brugia malayi Hexokinase family protein 0.0265 0.6201 0.6201
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0015 0.0168 0.0168
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168
Echinococcus multilocularis nAChR subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0168 0.0168
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0168 0.0168
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Plasmodium falciparum hexokinase 0.0422 1 0.5
Brugia malayi Hexokinase family protein 0.0131 0.2959 0.2959
Onchocerca volvulus Hexokinase homolog 0.0265 0.6201 0.6136
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0168 0.0168
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0168 0.0168
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0168 0.0168
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0168 0.0168
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0091 0.0091
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0168 0.0168
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0036 0.0664 0.0664
Loa Loa (eye worm) hypothetical protein 0.0134 0.3046 0.3046
Brugia malayi Hexokinase family protein 0.0422 1 1
Trypanosoma brucei hexokinase, putative 0.0422 1 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0168 0.0168
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0168 0.0168
Plasmodium vivax hexokinase, putative 0.0422 1 0.5
Leishmania major hexokinase, putative 0.0422 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis hexokinase 0.0422 1 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0012 0.0091 0.0091
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0168 0.0168
Echinococcus granulosus hexokinase 0.0422 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0091 0.0091
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0168 0.0168
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.073 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0168 0.0168
Entamoeba histolytica hexokinase 2 0.0422 1 0.5
Trypanosoma brucei hexokinase 0.0422 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0422 1 0.5
Echinococcus granulosus nAChR subunit 0.0015 0.0168 0.0168
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.073 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0168 0.0168
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Echinococcus granulosus hexokinase 0.0422 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Leishmania major hexokinase, putative 0.0422 1 0.5
Loa Loa (eye worm) hexokinase 0.0422 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0168 0.0168
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hexokinase 0.0131 0.2959 0.2959
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0168 0.0168
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.0795 0.0795
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0168 0.0168
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0168 0.0168
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.0795 0.0795
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0168 0.0168
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.0795 0.0795
Echinococcus multilocularis hexokinase type 2 0.0422 1 1
Onchocerca volvulus 0.0422 1 1
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0288 0.6758 0.6758
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Treponema pallidum hexokinase (hxk) 0.0422 1 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0168 0.0168
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0091 0.0091
Brugia malayi Cation transporter family protein 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0091 0.0091
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0091 0.0091
Brugia malayi Cation transporter family protein 0.0015 0.0168 0.0168
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0168 0.0168
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Brugia malayi hexokinase type II 0.0134 0.3046 0.3046
Schistosoma mansoni nAChR subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0886 0.0886
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0015 0.0168 0.0168
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0168 0.0168
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0168 0.0168

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 43 % Serotonin receptor antagonist activity was measured as ability to block the serotonin-induced Bezold-Jarisch reflex in rats after iv administration of 2 ug/Kg ChEMBL. 2213824
Inhibition (functional) = 43 % Serotonin receptor antagonist activity was measured as ability to block the serotonin-induced Bezold-Jarisch reflex in rats after iv administration of 2 ug/Kg ChEMBL. 2213824
Inhibition (binding) = 54 % Percent inhibition of [3H]-5 binding to 5-hydroxytryptamine 3 receptor was evaluated by injection of compound (75 microCi/kg, 1.32 microg/kg) into the tail vein of mice (in vivo) ChEMBL. 2231600
Inhibition (binding) = 54 % Percent inhibition of [3H]-5 binding to 5-hydroxytryptamine 3 receptor was evaluated by injection of compound (75 microCi/kg, 1.32 microg/kg) into the tail vein of mice (in vivo) ChEMBL. 2231600
Inhibition (functional) = 91.9 % Serotonin receptor antagonist activity was measured as ability to block the serotonin-induced Bezold-Jarisch reflex in rats after iv administration of 20 ug/Kg ChEMBL. 2213824
Inhibition (functional) = 91.9 % Serotonin receptor antagonist activity was measured as ability to block the serotonin-induced Bezold-Jarisch reflex in rats after iv administration of 20 ug/Kg ChEMBL. 2213824
Ki (binding) = 1 nM Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]-2 in Neuroblastoma-Glioma NG-108-15 cells ChEMBL. 2213824
Ki (binding) = 1 nM Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]-2 in Neuroblastoma-Glioma NG-108-15 cells ChEMBL. 2213824

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

2 literature references were collected for this gene.

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