TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 354.378 | Formula: C19H19FN4O2
H donors: 1 H acceptors: 4 LogP: 3.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(=O)N1CCc2c(C1)c1nc(cn1c(n2)O)c1ccccc1F
InChi: 1S/C19H19FN4O2/c1-2-5-17(25)23-9-8-15-13(10-23)18-21-16(11-24(18)19(26)22-15)12-6-3-4-7-14(12)20/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,22,26)
InChiKey: OGRUFMQOFDUWBM-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
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
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	GABA-A receptor; anion channel	467 aa	479 aa	29.2 %
Onchocerca volvulus	Eukaryotic initiation factor 4A-III homolog	GABA-A receptor; anion channel	467 aa	453 aa	26.9 %
Echinococcus multilocularis	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	478 aa	28.7 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	494 aa	25.5 %
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		GABA-A receptor; anion channel	467 aa	468 aa	28.6 %
Onchocerca volvulus	Gamma-aminobutyric acid receptor subunit beta homolog	GABA-A receptor; anion channel	467 aa	433 aa	34.6 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	GABA-A receptor; anion channel	467 aa	418 aa	19.6 %
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	GABA-A receptor; anion channel	467 aa	384 aa	19.5 %
Echinococcus granulosus	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	375 aa	21.9 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	GABA-A receptor; anion channel	467 aa	430 aa	32.3 %
Echinococcus granulosus	glycine receptor subunit beta	GABA-A receptor; anion channel	467 aa	439 aa	29.6 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	454 aa	30.4 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	441 aa	33.8 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	434 aa	26.7 %
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	435 aa	29.7 %
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	446 aa	29.1 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	447 aa	25.7 %
Onchocerca volvulus	Large subunit GTPase 1 homolog	GABA-A receptor; anion channel	467 aa	496 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0083	0.1257	0.1257
Leishmania major	DNA polymerase delta catalytic subunit, putative	0.0345	1	1
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0086	0.1347	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0083	0.1257	0.1257
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0114	0.2276	0.2276
Chlamydia trachomatis	glutamine binding protein	0.0086	0.1347	0.5
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0051	0.0168	0.0168
Plasmodium vivax	DNA polymerase delta catalytic subunit, putative	0.0345	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0086	0.1347	0.5
Plasmodium falciparum	DNA polymerase delta catalytic subunit	0.0345	1	1
Echinococcus granulosus	DNA polymerase zeta catalytic subunit	0.0114	0.2276	0.2276
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.1803	0.1803
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.1074	0.0925
Loa Loa (eye worm)	DNA polymerase epsilon catalytic subunit	0.0051	0.0164	0.0164
Schistosoma mansoni	DNA polymerase zeta catalytic subunit	0.0114	0.2276	0.2276
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0114	0.2276	0.2276
Echinococcus granulosus	nmda type glutamate receptor	0.0196	0.5003	0.5003
Echinococcus multilocularis	nmda type glutamate receptor	0.0196	0.5003	0.5003
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.012	0.2469	0.2469
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0168	0.0168
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0083	0.1257	0.1257
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0185	0.4651	0.4651
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0078	0.1074	0.0925
Brugia malayi	DNA polymerase family B, exonuclease domain containing protein	0.0114	0.2276	0.2276
Trypanosoma brucei	DNA polymerase delta catalytic subunit, putative	0.0345	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0253	0.6928	0.6928
Leishmania major	DNA polymerase epsilon catalytic subunit, putative	0.0114	0.2276	0.2147
Loa Loa (eye worm)	DNA polymerase epsilon catalytic subunit	0.0063	0.0583	0.0583
Toxoplasma gondii	DNA polymerase family B protein	0.0114	0.2276	0.2147
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0063	0.0583	0.0426
Schistosoma mansoni	voltage-gated potassium channel	0.0091	0.1513	0.1513
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0114	0.2276	0.2276
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0164	0.0164
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0168	0.0168
Echinococcus multilocularis	DNA polymerase delta catalytic subunit	0.0345	1	1
Echinococcus granulosus	glutamate receptor 2	0.0051	0.0168	0.0168
Echinococcus multilocularis	DNA polymerase zeta catalytic subunit	0.0114	0.2276	0.2276
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0086	0.1347	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0889	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0583	0.0583
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0114	0.2276	0.2147
Echinococcus multilocularis	glutamate receptor NMDA	0.0178	0.4428	0.4428
Trypanosoma cruzi	DNA polymerase delta catalytic subunit, putative	0.0345	1	1
Echinococcus granulosus	nmda type glutamate receptor	0.0298	0.8425	0.8425
Entamoeba histolytica	DNA polymerase delta catalytic subunit, putative	0.0345	1	1
Leishmania major	DNA polymerase I alpha catalytic subunit, putative	0.0114	0.2276	0.2147
Echinococcus multilocularis	nmda type glutamate receptor	0.0298	0.8425	0.8425
Echinococcus granulosus	dna polymerase epsilon catalytic subunit a	0.0114	0.2276	0.2276
Loa Loa (eye worm)	DNA-directed DNA polymerase III	0.0345	1	1
Giardia lamblia	DNA polymerase delta, catalytic subunit	0.0345	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0091	0.1513	0.1513
Trichomonas vaginalis	DNA polymerase zeta catalytic subunit, putative	0.0345	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0086	0.1347	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0749	0.0749
Schistosoma mansoni	hypothetical protein	0.0068	0.0749	0.0749
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0086	0.1347	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0164	0.0164
Giardia lamblia	DNA polymerase epsilon, catalytic subunit	0.0114	0.2276	0.2147
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0185	0.4651	0.4651
Echinococcus multilocularis	dna polymerase epsilon catalytic subunit a	0.0114	0.2276	0.2276
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0168	0.0168
Onchocerca volvulus	DNA polymerase delta catalytic subunit homolog	0.0345	1	1
Toxoplasma gondii	DNA polymerase (pol2) superfamily protein	0.0114	0.2276	0.2147
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0583	0.0583
Trypanosoma cruzi	DNA polymerase epsilon catalytic subunit, putative	0.0114	0.2276	0.2147
Trichomonas vaginalis	DNA polymerase II, putative	0.0114	0.2276	0.2147
Toxoplasma gondii	DNA polymerase	0.0345	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0168	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0114	0.2276	0.2276
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0083	0.1257	0.1257
Trichomonas vaginalis	DNA polymerase delta catalytic subunit, putative	0.0114	0.2276	0.2147
Echinococcus granulosus	DNA polymerase delta catalytic subunit	0.0345	1	1
Loa Loa (eye worm)	hypothetical protein	0.0253	0.6928	0.6928
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0051	0.0168	0.0168
Schistosoma mansoni	glutamate receptor NMDA	0.0229	0.6125	0.6125
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0051	0.0168	0.0168
Plasmodium falciparum	DNA polymerase epsilon catalytic subunit A, putative	0.0063	0.0583	0.0426
Brugia malayi	DNA polymerase family B containing protein	0.0114	0.2276	0.2276
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0051	0.0168	0.0168
Schistosoma mansoni	DNA polymerase epsilon catalytic subunit	0.0114	0.2276	0.2276
Echinococcus multilocularis	glutamate receptor 2	0.0051	0.0168	0.0168
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0114	0.2276	0.2147
Trypanosoma cruzi	DNA polymerase I alpha catalytic subunit, putative	0.0114	0.2276	0.2147
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.1803	0.1803
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0749	0.0749
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0114	0.2276	0.2276
Trypanosoma cruzi	DNA polymerase delta catalytic subunit, putative	0.0282	0.7888	0.7853
Schistosoma mansoni	DNA polymerase delta catalytic subunit	0.0345	1	1
Echinococcus granulosus	glutamate receptor NMDA	0.0178	0.4428	0.4428
Trypanosoma cruzi	DNA polymerase epsilon catalytic subunit, putative	0.0114	0.2276	0.2147

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 261 nM	Binding affinity was determined by displacement of [3H]-flumazenil from rat cortex homogenates	ChEMBL.	12408715
Ki (functional)	= 261 nM	Binding affinity was determined by displacement of [3H]-flumazenil from rat cortex homogenates	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

PubChem: 10893600

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 256475