TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 307.307 | Formula: C16H13N5O2
H donors: 2 H acceptors: 5 LogP: 1.31 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC1=C(C(=O)Nc2ncccn2)c2n(CC1)c1c(n2)cccc1
InChi: 1S/C16H13N5O2/c22-12-6-9-21-11-5-2-1-4-10(11)19-14(21)13(12)15(23)20-16-17-7-3-8-18-16/h1-5,7-8,22H,6,9H2,(H,17,18,20,23)
InChiKey: LFOPUAIVKHADEB-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	No 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
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	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 %
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 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	454 aa	30.4 %
Onchocerca volvulus		GABA-A receptor; anion channel	467 aa	434 aa	26.7 %
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	435 aa	29.7 %
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 %
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 %
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)	nicotinic acetylcholine receptor alpha subunit	GABA-A receptor; anion channel	467 aa	379 aa	19.3 %
Loa Loa (eye worm)	hypothetical protein	GABA-A receptor; anion channel	467 aa	461 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0033	0.0033
Brugia malayi	Cation transporter family protein	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0023	0.0033	0.0033
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0023	0.0033	0.0033
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0023	0.0033	0.0033
Onchocerca volvulus		0.0023	0.0033	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.3161	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0033	0.0033
Brugia malayi	excitatory GABA receptor EXP-1A	0.0023	0.0033	0.0033
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0033	0.0033
Brugia malayi	Cation transporter family protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0033	0.0033
Brugia malayi	Cation transporter family protein	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	nAChR subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Onchocerca volvulus	Putative nachr subunit	0.0023	0.0033	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0023	0.0033	0.0033
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.3161	1	1
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	dual specificity mitogen activated protein	0.3161	1	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0023	0.0033	0.0033
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	nAChR subunit	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	STE/STE7/MEK7 protein kinase	0.3161	1	1
Onchocerca volvulus		0.0023	0.0033	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0023	0.0033	0.0033
Entamoeba histolytica	hypothetical protein	0.0012	0	0.5
Onchocerca volvulus		0.0023	0.0033	1
Schistosoma mansoni	nAChR subunit	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.0033	0.0033
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.0033	0.0033
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0023	0.0033	0.0033
Schistosoma mansoni	protein kinase	0.3161	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033
Onchocerca volvulus		0.0023	0.0033	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0023	0.0033	0.0033
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.0033	0.0033
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0023	0.0033	0.0033
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0023	0.0033	0.0033
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0023	0.0033	0.0033
Onchocerca volvulus		0.0023	0.0033	1
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0033	0.0033
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0033	0.0033
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0023	0.0033	0.0033
Loa Loa (eye worm)	LGC-31 protein	0.0023	0.0033	0.0033
Onchocerca volvulus		0.0023	0.0033	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0023	0.0033	0.0033
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0023	0.0033	0.0033
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.0033	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 2.7 mg kg-1	Test ability to block the tonic-clonic component of seizures induced by metrazole in mice.	ChEMBL.	No reference
ED50 (functional)	= 10 mg kg-1	Test ability to block the tonic-clonic component of seizures induced by metrazole in mice.	ChEMBL.	No reference
GABA shift (binding)	= 1.1	Ratio of IC50 (no GABA) to IC50 (GABA) was measured as GABA Shift (GS)	ChEMBL.	No reference
GABA shift (binding)	= 1.1	Ratio of IC50 (no GABA) to IC50 (GABA) was measured as GABA Shift (GS)	ChEMBL.	No reference
IC50 (binding)	= 50 nM	Binding affinity against the BZD site of the Gamma-aminobutyric-acid A receptor in rat cerebral cortex using radioligand ([3H]-flunitrazepam) assay in the presence of Gamma-aminobutyric-acid	ChEMBL.	No reference
IC50 (binding)	= 50 nM	Binding affinity against the BZD site of the Gamma-aminobutyric-acid A receptor in rat cerebral cortex using radioligand ([3H]-flunitrazepam) assay in the presence of Gamma-aminobutyric-acid	ChEMBL.	No reference
IC50 (binding)	= 54 nM	Binding affinity against the BZD site of the Gamma-aminobutyric-acid A receptor in rat cerebral cortex using radioligand ([3H]-flunitrazepam) assay in the absence of Gamma-aminobutyric-acid	ChEMBL.	No reference
IC50 (binding)	= 54 nM	Binding affinity against the BZD site of the Gamma-aminobutyric-acid A receptor in rat cerebral cortex using radioligand ([3H]-flunitrazepam) assay in the absence of Gamma-aminobutyric-acid	ChEMBL.	No reference

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: CHEMBL321631

Bibliographic References

No literature references available for this target.

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Detailed information for compound 186775