Detailed information for compound 54988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.32 | Formula: C18H14FN3O3
  • H donors: 3 H acceptors: 4 LogP: 2.45 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1=C(C(=O)Nc2ccccc2F)c2n(CC1)c1c(n2)c(O)ccc1
  • InChi: 1S/C18H14FN3O3/c19-10-4-1-2-5-11(10)20-18(25)15-13(23)8-9-22-12-6-3-7-14(24)16(12)21-17(15)22/h1-7,23-24H,8-9H2,(H,20,25)
  • InChiKey: GZVZIOOXTJQREZ-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
Rattus norvegicus GABA-A receptor; anion channel 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 nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0157 0.0157
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0157 0.0157
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0157 0.0157
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0675 1 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.0157 0.0157
Onchocerca volvulus Peroxidase homolog 0.0675 1 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) animal heme peroxidase 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Schistosoma mansoni peroxidasin 0.0675 1 1
Brugia malayi Animal haem peroxidase family protein 0.0675 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0157 0.0157
Brugia malayi Cation transporter family protein 0.0023 0.0157 0.0157
Brugia malayi Cation transporter family protein 0.0023 0.0157 0.0157
Schistosoma mansoni peroxidasin 0.0675 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Brugia malayi Blistered cuticle protein 3 0.0675 1 1
Onchocerca volvulus Peroxidasin homolog 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0675 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0157 0.0157
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.0157 0.0157
Loa Loa (eye worm) blistered cuticle protein 3 0.0675 1 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Onchocerca volvulus Chorion peroxidase homolog 0.0675 1 1
Onchocerca volvulus Peroxidase homolog 0.0675 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.0157 0.0157
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Onchocerca volvulus Dual oxidase homolog 0.0675 1 1
Onchocerca volvulus Peroxidasin homolog 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0157 0.0157
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) LGC-31 protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0157 0.0157
Brugia malayi Animal haem peroxidase family protein 0.0675 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.0157 0.0157
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.0157 0.0157
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.0157 0.0157
Echinococcus granulosus nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0157 0.0157
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.0157 0.0157
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Brugia malayi Animal haem peroxidase family protein 0.0675 1 1
Brugia malayi Animal haem peroxidase family protein 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0675 1 1
Brugia malayi Peroxidasin 0.0675 1 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0157 0.0157
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Entamoeba histolytica hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Onchocerca volvulus Putative nachr subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) animal heme peroxidase 0.0675 1 1
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0157 0.0157
Echinococcus multilocularis peroxidasin 0.0675 1 1
Brugia malayi Animal haem peroxidase family protein 0.0675 1 1
Echinococcus granulosus peroxidasin 0.0675 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.0157 0.0157
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0157 0.0157
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0157 0.0157
Brugia malayi Cation transporter family protein 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0023 0.0157 0.0157
Echinococcus multilocularis nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0157 0.0157
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) animal heme peroxidase 0.0675 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.0157 0.0157
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.0157 0.0157
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0023 0.0157 0.0157
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0157 0.0157
Onchocerca volvulus 0.0675 1 1
Schistosoma mansoni nAChR subunit 0.0023 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0675 1 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.0157 0.0157
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0157 0.0157

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) mg kg-1 In vivo inhibitory activity of the compound against metrazole-induced seizures in mice by intraperitoneal administration was determined; ND is no data ChEMBL. 10386933
ED50 (functional) mg kg-1 In vivo inhibitory activity of the compound against metrazole-induced seizures in mice by peroral administration was determined; ND is no data ChEMBL. 10386933
ED50 (functional) 0 mg kg-1 In vivo inhibitory activity of the compound against metrazole-induced seizures in mice by intraperitoneal administration was determined; ND is no data ChEMBL. 10386933
ED50 (functional) 0 mg kg-1 In vivo inhibitory activity of the compound against metrazole-induced seizures in mice by peroral administration was determined; ND is no data ChEMBL. 10386933
GS (binding) = 3 GABA shift which is the ratio of binding in the absence and presence of GABA (1 mM) was determined ChEMBL. 10386933
GS (binding) = 3 GABA shift which is the ratio of binding in the absence and presence of GABA (1 mM) was determined ChEMBL. 10386933
IC50 (binding) = 10.4 nM In vitro inhibitory against Gamma-aminobutyric-acid A receptor from rat cerebral cortex using [3H]-flunitrazepam as the radioligand ChEMBL. 10386933
IC50 (binding) = 10.4 nM In vitro inhibitory against Gamma-aminobutyric-acid A receptor from rat cerebral cortex using [3H]-flunitrazepam as the radioligand ChEMBL. 10386933
MED (functional) 0 mg kg-1 Inhibitory activity of the compound was determined by experimentally-induced conflict test in rats after intraperitoneal administration; ND is no data ChEMBL. 10386933
MED (functional) = 10 mg kg-1 Inhibitory activity determined by experimentally-induced conflict test in rats after oral administration ChEMBL. 10386933

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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