TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 340.29 | Formula: C16H12N4O5
H donors: 0 H acceptors: 5 LogP: 2.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CN=C(c2c(N1C)ccc(c2)[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChi: 1S/C16H12N4O5/c1-18-13-7-6-10(19(22)23)8-12(13)16(17-9-15(18)21)11-4-2-3-5-14(11)20(24)25/h2-8H,9H2,1H3
InChiKey: JLCBYDSLJHLQQB-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, beta 3	Starlite/ChEMBL	References
Homo sapiens	gamma-aminobutyric acid (GABA) A receptor, gamma 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131775	All targets in OG5_131775
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129441	All targets in OG5_129441
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129441	All targets in OG5_129441
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	Get druggable targets OG5_129441	All targets in OG5_129441

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, beta 3	473 aa	441 aa	29.9 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	gamma-aminobutyric acid (GABA) A receptor, gamma 2	467 aa	449 aa	27.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.003	0.0034	0.0008
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	ACC-1 protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	LGC-31 protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0393	0.0387
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0575	0.9515	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0135	0.0115
Echinococcus granulosus	chromobox protein 1	0.0071	0.0745	0.0757
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.003	0.0034	0.0008
Trichomonas vaginalis	glutaminase, putative	0.0278	0.4354	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0202	0.0464
Echinococcus granulosus	nAChR subunit	0.003	0.0034	0.0008
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0034	0.0008
Mycobacterium ulcerans	glutaminase	0.0278	0.4354	1
Entamoeba histolytica	hypothetical protein	0.0153	0.2174	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0034	0.0008
Plasmodium vivax	hypothetical protein, conserved	0.0118	0.1557	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.003	0.0034	0.0008
Echinococcus granulosus	NADP binding domain	0.0575	0.9515	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.003	0.0034	0.0008
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0226	0.3448	0.3606
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Toxoplasma gondii	hypothetical protein	0.0118	0.1557	0.1613
Brugia malayi	Heterochromatin protein 1	0.0071	0.0745	0.0757
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.003	0.0034	0.0008
Brugia malayi	excitatory GABA receptor EXP-1A	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.003	0.0034	0.0008
Toxoplasma gondii	poly(ADP-ribose) glycohydrolase	0.0153	0.2174	0.2263
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0118	0.1557	0.1613
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0053	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1557	0.1613
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.003	0.0034	0.0008
Schistosoma mansoni	dihydropteridine reductase	0.0575	0.9515	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0229	0.0213
Echinococcus granulosus	glycine receptor subunit beta	0.003	0.0034	0.0008
Echinococcus multilocularis	poly(ADP ribose) glycohydrolase	0.0153	0.2174	0.2263
Loa Loa (eye worm)	Poly(ADP-ribose) glycohydrolase	0.0153	0.2174	0.2263
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.003	0.0034	0.0008
Echinococcus granulosus	glycine receptor subunit beta	0.003	0.0034	0.0008
Echinococcus granulosus	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Brugia malayi	Poly	0.0153	0.2174	0.2263
Brugia malayi	glutaminase DH11.1	0.0278	0.4354	0.4561
Plasmodium falciparum	conserved protein, unknown function	0.0118	0.1557	1
Brugia malayi	Cation transporter family protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.003	0.0034	0.0008
Entamoeba histolytica	poly(ADP-ribose) glycohydrolase, putative	0.0153	0.2174	1
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0575	0.9515	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0255	0.149
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0135	0.0115
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1
Toxoplasma gondii	poly(ADP-ribose) glycohydrolase	0.0068	0.0697	0.0706
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Echinococcus multilocularis	glycine receptor subunit beta	0.003	0.0034	0.0008
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Onchocerca volvulus	Putative endochitinase	0.0083	0.0955	0.6065
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.003	0.0034	0.0008
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.003	0.0034	0.0008
Brugia malayi	endochitinase	0.0083	0.0955	0.0978
Onchocerca volvulus	Putative endochitinase	0.0074	0.0799	0.5049
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0135	0.0115
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1
Loa Loa (eye worm)	hypothetical protein	0.0226	0.3448	0.3606
Echinococcus granulosus	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.003	0.0034	0.0008
Trypanosoma cruzi	quinonoid dihydropteridine reductase, putative	0.0602	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0202	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0396	0.0389
Echinococcus multilocularis	nAChR subunit	0.003	0.0034	0.0008
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0229	0.0213
Brugia malayi	Endochitinase	0.0083	0.0955	0.0978
Giardia lamblia	PHD finger protein 15	0.003	0.0027	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0212	0.3207	0.3352
Mycobacterium tuberculosis	Possible chitinase	0.0063	0.0609	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0609	0.0614
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.003	0.0034	0.0008
Brugia malayi	Cation transporter family protein	0.003	0.0034	0.0008
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.003	0.0034	0.0008
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.0745	0.0757
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.003	0.0034	0.0008
Loa Loa (eye worm)	cuticular endochitinase	0.0074	0.0799	0.0814
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0135	0.0115
Loa Loa (eye worm)	hypothetical protein	0.004	0.0202	0.0185
Onchocerca volvulus		0.003	0.0034	0.005
Onchocerca volvulus		0.003	0.0034	0.005
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.0854	0.0872
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Onchocerca volvulus		0.0118	0.1557	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0255	0.0585
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.003	0.0034	0.0008
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Onchocerca volvulus	Putative endochitinase	0.0083	0.0955	0.6065
Schistosoma mansoni	hypothetical protein	0.0118	0.1557	0.1613
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0745	0.171
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Onchocerca volvulus		0.003	0.0034	0.005
Onchocerca volvulus	Putative endochitinase	0.0083	0.0955	0.6065
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0114	0.0092
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0114	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1557	0.1613
Brugia malayi	endochitinase	0.0074	0.0799	0.0814
Trypanosoma brucei	poly(ADP-ribose) glycohydrolase, putative	0.0153	0.2174	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0034	0.0008
Brugia malayi	jmjC domain containing protein	0.0036	0.0135	0.0115
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0255	0.0585
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0135	0.0115
Onchocerca volvulus		0.003	0.0034	0.005
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0118	0.1557	0.1613
Entamoeba histolytica	chitinase, putative	0.0074	0.0799	0.0695
Schistosoma mansoni	chromobox protein	0.0071	0.0745	0.0757
Brugia malayi	dihydropteridine reductase-like	0.0575	0.9515	1
Loa Loa (eye worm)	ACC-1 protein	0.003	0.0034	0.0008
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0393	0.0387
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0577	0.058
Brugia malayi	chromobox protein homolog 3	0.004	0.0202	0.0185
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0393	0.0387
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0097	0.1202	0.1239
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0118	0.1557	0.1613
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0745	0.0757
Onchocerca volvulus		0.0118	0.1557	1
Loa Loa (eye worm)	hypothetical protein	0.04	0.6483	0.6805
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.003	0.0034	0.0008
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0097	0.1202	0.1239
Echinococcus granulosus	polyADP ribose glycohydrolase	0.0153	0.2174	0.2263
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0202	0.0464
Loa Loa (eye worm)	microfilarial chitinase	0.0072	0.0765	0.0778
Onchocerca volvulus	Putative nachr subunit	0.003	0.0034	0.005
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Brugia malayi	jmjC domain containing protein	0.0097	0.1202	0.1239
Echinococcus granulosus	chromobox protein 1	0.0071	0.0745	0.0757
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.003	0.0034	0.0008
Echinococcus multilocularis	NAD(P) binding domain	0.0575	0.9515	1
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.003	0.0034	0.0008
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	glutaminase 2	0.0278	0.4354	0.4561
Onchocerca volvulus		0.0031	0.0053	0.0169
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.003	0.0034	0.0008
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Schistosoma mansoni	glutaminase	0.0278	0.4354	0.4561
Onchocerca volvulus		0.003	0.0034	0.005
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Loa Loa (eye worm)	glutaminase	0.0278	0.4354	0.4561
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.003	0.0034	0.0008
Loa Loa (eye worm)	chitinase I	0.0074	0.0799	0.0814
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.0745	0.171
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Schistosoma mansoni	chromobox protein	0.0071	0.0745	0.0757
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0393	0.0387
Schistosoma mansoni	hypothetical protein	0.0035	0.0114	0.0092
Loa Loa (eye worm)	hypothetical protein	0.003	0.0034	0.0008
Onchocerca volvulus	Putative endochitinase	0.0074	0.0799	0.5049
Echinococcus granulosus	glycine receptor subunit alpha 1	0.003	0.0034	0.0008
Echinococcus multilocularis	glycine receptor subunit beta	0.003	0.0034	0.0008
Onchocerca volvulus		0.003	0.0034	0.005
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.003	0.0034	0.0008
Schistosoma mansoni	poly(ADP-ribose) glycohydrolase	0.0153	0.2174	0.2263
Brugia malayi	Cation transporter family protein	0.003	0.0034	0.0008
Echinococcus multilocularis	chromobox protein 1	0.0071	0.0745	0.0757
Schistosoma mansoni	nAChR subunit	0.003	0.0034	0.0008
Leishmania major	quinonoid dihydropteridine reductase	0.0602	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.49 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha1-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	= 0.49 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha1-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	= 0.76 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha3-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	= 0.76 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha3-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	= 7.7 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha5-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	= 7.7 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha5-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	> 10000 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha6-beta3-gamma2	ChEMBL.	10633039
Ki (binding)	> 10000 nM	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor alpha6-beta3-gamma2	ChEMBL.	10633039
Ratio (binding)	= 0.06	Selectivity ratio of alpha1 beta3 gamma2 GABA A / BzR and alpha5 beta3 gamma2 GABA A / BzR	ChEMBL.	10633039

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

No external resources registered for this compound

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 303290