Detailed information for compound 1466643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.391 | Formula: C16H17F3N4O3S
  • H donors: 3 H acceptors: 4 LogP: 1.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cn(nc1C(F)(F)F)CC(=O)Nc1sc2c(c1C(=O)N)CCCC2
  • InChi: 1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25)
  • InChiKey: ZGRBZBGNPZBNLW-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 glutamate receptor, ionotropic, AMPA 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 2 883 aa 810 aa 34.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0213 0.0187 0.2195
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0682 0.0726 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Echinococcus granulosus glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0367 0.0364 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0213 0.0187 0.2569
Echinococcus granulosus glutamate receptor 2 0.0087 0.0041 0.0571
Echinococcus granulosus glycine receptor subunit beta 0.0213 0.0187 0.2569
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0213 0.0187 0.2195
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0682 0.0726 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0062 0.0013 0.0178
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0213 0.0187 0.2195
Brugia malayi hypothetical protein 0.0098 0.0054 0.0284
Echinococcus granulosus glutamate receptor subunit protein glur 0.0062 0.0013 0.0178
Loa Loa (eye worm) glutamate receptor 1 0.0081 0.0035 0.048
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0098 0.0054 0.0284
Onchocerca volvulus 0.0213 0.0187 0.1967
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Onchocerca volvulus 0.0115 0.0073 0.0283
Onchocerca volvulus Putative nachr subunit 0.0682 0.0726 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0115 0.0073 0.0559
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0213 0.0187 0.4272
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0213 0.0187 0.2195
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0213 0.0187 0.2569
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0098 0.0054 0.0284
Echinococcus multilocularis glycine receptor subunit beta 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0115 0.0073 0.0559
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0098 0.0054 0.075
Onchocerca volvulus 0.0365 0.0361 0.4567
Echinococcus granulosus glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Brugia malayi excitatory GABA receptor EXP-1A 0.0213 0.0187 0.2195
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Brugia malayi hypothetical protein 0.0098 0.0054 0.0284
Loa Loa (eye worm) hypothetical protein 0.0267 0.0248 0.3417
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0213 0.0187 0.4272
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0682 0.0726 1
Echinococcus granulosus nAChR subunit 0.0115 0.0073 0.1011
Echinococcus multilocularis glutamate receptor 2 0.0081 0.0035 0.048
Loa Loa (eye worm) ACC-1 protein 0.0213 0.0187 0.2569
Echinococcus granulosus glutamate receptor 2 0.0076 0.0029 0.0393
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0098 0.0054 0.075
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 1
Brugia malayi Cation transporter family protein 0.0213 0.0187 0.2195
Brugia malayi Cation transporter family protein 0.0213 0.0187 0.2195
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0682 0.0726 1
Loa Loa (eye worm) LGC-31 protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Loa Loa (eye worm) hypothetical protein 0.0365 0.0361 0.4975
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0098 0.0054 0.0284
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Onchocerca volvulus 0.0365 0.0361 0.4567
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0213 0.0187 0.2569
Echinococcus granulosus nAChR subunit 0.0213 0.0187 0.2569
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0098 0.0054 0.075
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Brugia malayi hypothetical protein 0.0098 0.0054 0.0284
Echinococcus multilocularis glutamate receptor 2 0.0087 0.0041 0.0571
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0365 0.0361 0.992
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0213 0.0187 0.4272
Onchocerca volvulus 0.0213 0.0187 0.1967
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0213 0.0187 0.2569
Brugia malayi hypothetical protein 0.0098 0.0054 0.0284
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0087 0.0041 0.0571
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0098 0.0054 0.0284
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0213 0.0187 0.2195
Brugia malayi hypothetical protein 0.0098 0.0054 0.0284
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0213 0.0187 0.2569
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0213 0.0187 0.2569
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0682 0.0726 1
Schistosoma mansoni neurotransmitter gated ion channel 0.0115 0.0073 0.0614
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Echinococcus multilocularis nAChR subunit 0.0115 0.0073 0.1011
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0365 0.0361 0.992
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0087 0.0041 0.0571
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0213 0.0187 0.2195
Onchocerca volvulus 0.0367 0.0364 0.4604
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0213 0.0187 0.2195
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Echinococcus multilocularis nAChR subunit 0.0213 0.0187 0.2569
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0367 0.0364 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0367 0.0364 0.5009
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Onchocerca volvulus 0.0365 0.0361 0.4567
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0213 0.0187 0.2569
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0367 0.0364 0.5009
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0098 0.0054 0.075
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0367 0.0364 0.5009
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.8749 1 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0098 0.0054 0.075
Echinococcus multilocularis glutamate receptor 2 0.0076 0.0029 0.0393
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0115 0.0073 0.0614
Onchocerca volvulus 0.0115 0.0073 0.0283
Loa Loa (eye worm) hypothetical protein 0.0682 0.0726 1
Onchocerca volvulus 0.0213 0.0187 0.1967
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0213 0.0187 0.2569
Loa Loa (eye worm) ACC-1 protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0213 0.0187 0.2569
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0098 0.0054 0.075
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0098 0.0054 0.075
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0367 0.0364 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0098 0.0054 0.0284
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0213 0.0187 0.2569
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0115 0.0073 0.0559
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) GABA receptor subunit 0.0115 0.0073 0.1011
Loa Loa (eye worm) acetylcholine receptor protein 0.0098 0.0054 0.075
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0213 0.0187 0.4272
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0367 0.0364 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0098 0.0054 0.0284
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0115 0.0073 0.0614
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0682 0.0726 1
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0213 0.0187 0.2195
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.3326 0.3765 0.5
Loa Loa (eye worm) hypothetical protein 0.0365 0.0361 0.4975
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.8749 1 0.5
Brugia malayi Cation transporter family protein 0.0365 0.0361 0.4722
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0367 0.0364 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0213 0.0187 0.2195
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0367 0.0364 0.5
Schistosoma mansoni nAChR subunit 0.0213 0.0187 0.4272
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0213 0.0187 0.2195
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0682 0.0726 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.8749 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.0187 0.2569
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.3326 0.3765 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Loa Loa (eye worm) hypothetical protein 0.0098 0.0054 0.075
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0367 0.0364 0.4757
Loa Loa (eye worm) hypothetical protein 0.0115 0.0073 0.1011
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0115 0.0073 0.0559
Echinococcus granulosus glycine receptor subunit alpha 1 0.0213 0.0187 0.2569
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0682 0.0726 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.4 Modulatory activity at GluA2 receptor LBD ChEMBL. 21190850

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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