Detailed information for compound 55491

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)cccc1O
  • InChi: 1S/C18H14FN3O3/c19-10-4-1-2-5-11(10)21-18(25)15-13(23)8-9-22-16-12(20-17(15)22)6-3-7-14(16)24/h1-7,23-24H,8-9H2,(H,21,25)
  • InChiKey: QLNSASANXJPUCA-UHFFFAOYSA-N  


Substructure search Similarity search

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
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 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
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 494 aa 25.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
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 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Echinococcus granulosus 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
Echinococcus granulosus 6 phosphogluconolactonase 0.0114 0.8555 0.8555
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0129 1 1
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0047 0.2335 0.1501
Leishmania major 6-phosphogluconolactonase 0.0114 0.8555 0.8397
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0129 1 1
Plasmodium falciparum glucose-6-phosphate isomerase 0.0047 0.2335 0.1501
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0129 1 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0129 1 1
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0047 0.2335 0.2335
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0129 1 1
Brugia malayi glucose phosphate isomerase a 0.0047 0.2335 0.2335
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0114 0.8555 0.8397
Loa Loa (eye worm) hypothetical protein 0.0026 0.0359 0.0359
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0129 1 1
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0047 0.2335 1
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0047 0.2335 0.1501
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni glucose-6-phosphate isomerase 0.0047 0.2335 0.2335
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0129 1 1
Onchocerca volvulus 0.0023 0 0.5
Echinococcus granulosus glucose 6 phosphate isomerase 0.0047 0.2335 0.2335
Onchocerca volvulus Putative nachr subunit 0.0023 0 0.5
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0081 0.5452 0.4067
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0114 0.8555 0.8114
Chlamydia trachomatis 6-phosphogluconolactonase 0.0114 0.8555 0.8114
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0047 0.2335 0.1501
Loa Loa (eye worm) pgd protein 0.0129 1 1
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0129 1 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0047 0.2335 0.1501
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0047 0.2335 0.1501
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.0077 0.5099 0.4566
Loa Loa (eye worm) hypothetical protein 0.0047 0.2335 0.2335
Echinococcus multilocularis 6 phosphogluconolactonase 0.0114 0.8555 0.8555
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0114 0.8555 0.8114
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0129 1 1
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0129 1 1
Leishmania major glucose-6-phosphate isomerase 0.0047 0.2335 0.1501
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0129 1 1
Loa Loa (eye worm) phosphoglucose isomerase 0.0047 0.2335 0.2335
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0033 0.0981 0.0981
Trypanosoma brucei 6-phosphogluconolactonase 0.0114 0.8555 0.8397
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0129 1 1
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0114 0.8555 0.8555
Schistosoma mansoni 6-phosphogluconolactonase 0.0114 0.8555 0.8555
Onchocerca volvulus 0.0023 0 0.5
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0129 1 1
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0129 1 1
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0129 1 1
Brugia malayi 6-phosphogluconolactonase family protein 0.0114 0.8555 0.8555
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0052 0.2779 0.1994
Schistosoma mansoni 6-phosphogluconolactonase 0.0114 0.8555 0.8555
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0129 1 1
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0114 0.8555 0.8114
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0129 1 1
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0114 0.8555 0.8397
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0047 0.2335 0.1501
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0129 1 1
Giardia lamblia Glucose-6-phosphate isomerase 0.0047 0.2335 0.1501
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0129 1 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0129 1 1
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0129 1 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0047 0.2335 0.1501
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.0052 0.2779 0.2779

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1 mg kg-1 In vivo inhibitory activity against metrazole-induced seizures in mice by intraperitoneal administration ChEMBL. 10386933
ED50 (functional) = 1 mg kg-1 In vivo inhibitory activity against metrazole-induced seizures in mice by intraperitoneal administration ChEMBL. 10386933
ED50 (functional) > 30 mg kg-1 In vivo inhibitory activity against metrazole-induced seizures in mice by peroral administration ChEMBL. 10386933
ED50 (functional) > 30 mg kg-1 In vivo inhibitory activity against metrazole-induced seizures in mice by peroral administration ChEMBL. 10386933
GS (binding) = 2.8 GABA shift which is the ratio of binding in the absence and presence of GABA (1 mM) was determined ChEMBL. 10386933
GS (binding) = 2.8 GABA shift which is the ratio of binding in the absence and presence of GABA (1 mM) was determined ChEMBL. 10386933
IC50 (binding) = 14 nM In vitro inhibitory against Gamma-aminobutyric-acid A receptor from rat cerebral cortex using [3H]-flunitrazepam as the radioligand ChEMBL. 10386933
IC50 (binding) = 14 nM In vitro inhibitory against Gamma-aminobutyric-acid A receptor from rat cerebral cortex using [3H]-flunitrazepam as the radioligand ChEMBL. 10386933
MED (functional) = 1 mg kg-1 Inhibition of experimentally-induced conflict in rats following i.p. administration. ChEMBL. 10386933
MED (functional) = 30 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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