TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.399 | Formula: C21H18FN5O
H donors: 1 H acceptors: 4 LogP: 3.18 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccccc1c1nc2n(c1)c(O)nc1c2CN(CC1)Cc1cccnc1
InChi: 1S/C21H18FN5O/c22-17-6-2-1-5-15(17)19-13-27-20(24-19)16-12-26(9-7-18(16)25-21(27)28)11-14-4-3-8-23-10-14/h1-6,8,10,13H,7,9,11-12H2,(H,25,28)
InChiKey: VKWYSXDERHIYKE-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	gamma-aminobutyric acid (GABA) A receptor, alpha 1	Starlite/ChEMBL	References
Rattus norvegicus	GABA-A receptor; anion channel	Starlite/ChEMBL	References
Homo sapiens	gamma-aminobutyric acid (GABA) A receptor, alpha 3	Starlite/ChEMBL	References
Homo sapiens	gamma-aminobutyric acid (GABA) A receptor, alpha 2	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	excitatory GABA receptor EXP-1A	gamma-aminobutyric acid (GABA) A receptor, alpha 3	492 aa	437 aa	28.8 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	454 aa	30.4 %
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	468 aa	28.6 %
Echinococcus granulosus	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	439 aa	29.6 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	494 aa	25.5 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	447 aa	25.7 %
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	GABA-A receptor; anion channel	467 aa	479 aa	29.2 %
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	GABA-A receptor; anion channel	467 aa	379 aa	19.3 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	GABA-A receptor; anion channel	467 aa	454 aa	29.5 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	461 aa	27.8 %
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	441 aa	33.8 %
Echinococcus granulosus	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
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	Gamma-aminobutyric acid receptor subunit beta homolog	GABA-A receptor; anion channel	467 aa	433 aa	34.6 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 1	456 aa	451 aa	30.2 %
Echinococcus multilocularis	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	478 aa	28.7 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	GABA-A receptor; anion channel	467 aa	418 aa	19.6 %
Brugia malayi	Cation transporter family protein	GABA-A receptor; anion channel	467 aa	453 aa	28.5 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	446 aa	29.1 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, alpha 2	451 aa	393 aa	25.9 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	434 aa	26.7 %
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	435 aa	29.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	ACC-1 protein	0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Loa Loa (eye worm)	glutathione reductase	0.0061	0.8205	0.8205
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0068	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Onchocerca volvulus		0.0068	1	1
Echinococcus granulosus	nAChR subunit	0.0036	0.1438	0.1438
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0068	1	1
Echinococcus granulosus	nAChR subunit	0.0068	1	1
Loa Loa (eye worm)	GABA receptor subunit	0.0036	0.1438	0.1438
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0068	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.8205	0.8205
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0068	1	1
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0068	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0068	1	1
Onchocerca volvulus		0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0036	0.1438	0.1438
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0068	1	1
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0036	0.1438	0.1438
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0068	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Onchocerca volvulus		0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0068	1	1
Trypanosoma brucei	trypanothione reductase	0.0061	0.8205	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0068	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0068	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.8205	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Schistosoma mansoni	neurotransmitter gated ion channel	0.0036	0.1438	0.1438
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0068	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1438	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0068	1	1
Plasmodium vivax	glutathione reductase, putative	0.0061	0.8205	0.5
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Echinococcus granulosus	glycine receptor subunit beta	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0068	1	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0068	1	1
Onchocerca volvulus	Putative nachr subunit	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Plasmodium falciparum	glutathione reductase	0.0061	0.8205	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0068	1	1
Brugia malayi	Cation transporter family protein	0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Onchocerca volvulus		0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0068	1	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0068	1	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0068	1	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0068	1	1
Leishmania major	trypanothione reductase	0.0061	0.8205	0.5
Plasmodium falciparum	thioredoxin reductase	0.0061	0.8205	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0068	1	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0068	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.8205	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0068	1	1
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0068	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Toxoplasma gondii	thioredoxin reductase	0.0061	0.8205	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0068	1	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0036	0.1438	0.1438
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0068	1	1
Brugia malayi	Thioredoxin reductase	0.0061	0.8205	0.8205
Echinococcus granulosus	glycine receptor subunit beta	0.0068	1	1
Onchocerca volvulus		0.0068	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0036	0.1438	0.1438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Onchocerca volvulus		0.0068	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0068	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.8205	0.8205
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0036	0.1438	0.1438
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0068	1	1
Echinococcus multilocularis	nAChR subunit	0.0068	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.8205	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0068	1	1
Onchocerca volvulus		0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0068	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1438	0.1438
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0068	1	1
Brugia malayi	Cation transporter family protein	0.0068	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.8205	0.8205
Brugia malayi	Cation transporter family protein	0.0068	1	1
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0036	0.1438	0.1438
Echinococcus multilocularis	glycine receptor subunit beta	0.0068	1	1
Echinococcus multilocularis	nAChR subunit	0.0036	0.1438	0.1438
Schistosoma mansoni	nAChR subunit	0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Brugia malayi	glutathione reductase	0.0061	0.8205	0.8205
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Onchocerca volvulus		0.0036	0.1438	0.1438
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0068	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0068	1	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0068	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0068	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 5	ChEMBL.	12408715
Activity (binding)	= 0 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 5	ChEMBL.	12408715
Activity (binding)	= 29 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 1	ChEMBL.	12408715
Activity (binding)	= 29 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 1	ChEMBL.	12408715
Activity (binding)	= 78 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 2	ChEMBL.	12408715
Activity (binding)	= 78 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 2	ChEMBL.	12408715
Activity (binding)	= 81 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 3	ChEMBL.	12408715
Activity (binding)	= 81 %	Maximum percent potentiation against gamma-aminobutyric acid (GABA) A receptor, alpha 3	ChEMBL.	12408715
EC50 (binding)	= 23 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3	ChEMBL.	12408715
EC50 (binding)	= 23 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3	ChEMBL.	12408715
EC50 (binding)	= 56 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1	ChEMBL.	12408715
EC50 (binding)	= 56 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1	ChEMBL.	12408715
EC50 (binding)	= 101 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2	ChEMBL.	12408715
EC50 (binding)	= 101 nM	Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2	ChEMBL.	12408715
Ki (functional)	= 1.4 nM	Binding affinity was determined by displacement of [3H]-flumazenil from rat cortex homogenates	ChEMBL.	12408715
Ki (functional)	= 1.4 nM	Binding affinity was determined by displacement of [3H]-flumazenil from rat cortex homogenates	ChEMBL.	12408715
OMNI med (functional)	= 0.5 mg kg-1	Rat behavioral spontaneous Locomotor Activity	ChEMBL.	12408715

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

ChEMBL: CHEMBL146086
PubChem: 9951530

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 254371