TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 186.173 | Formula: C8H6N6
H donors: 2 H acceptors: 4 LogP: 0.84 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: n1nnc([nH]1)c1cccc2c1[nH]nc2
InChi: 1S/C8H6N6/c1-2-5-4-9-10-7(5)6(3-1)8-11-13-14-12-8/h1-4H,(H,9,10)(H,11,12,13,14)
InChiKey: ALKJXNLKWJSZDV-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cpg binding protein	0.003	0.0289	0.0308
Schistosoma mansoni	microtubule-associated protein tau	0.0678	0.8497	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0037	0.001
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0274	0.149
Onchocerca volvulus		0.0049	0.0527	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0037	0.0037
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.1714	0.1991
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0442	0.0806
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.1664	0.1958
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0274	0.0479
Schistosoma mansoni	hypothetical protein	0.0029	0.0274	0.029
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0397	1
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1603	0.186
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.1714	0.1714
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0037	0.0044
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0037	0.0051
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0397	0.072
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0037	0.0051
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0274	0.149
Echinococcus granulosus	cpg binding protein	0.003	0.0289	0.034
Brugia malayi	PHD-finger family protein	0.0029	0.0274	0.1457
Echinococcus granulosus	peregrin	0.0032	0.0318	0.0374
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0037	0.0051
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0037	0.0037
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0414	0.5153	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0037	0.001
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0037	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0039
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0028	0.0266	1
Brugia malayi	nuclear receptor NHR-88	0.001	0.0037	0.0051
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.066	0.3771
Onchocerca volvulus	Alhambra homolog	0.0029	0.0274	0.484
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0028	0.0266	0.0313
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0037	0.001
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0037	0.009
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0037	0.0037
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0442	0.052
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0269	0.1425
Echinococcus multilocularis	JmjC domain containing protein 4	0.0009	0.0028	0.0028
Echinococcus granulosus	JmjC domain containing protein 4	0.0009	0.0028	0.0033
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0028	0.0266	0.1444
Brugia malayi	nuclear hormone receptor	0.001	0.0037	0.0051
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.1099	0.1099
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0028	0.0266	0.0281
Echinococcus multilocularis	cpg binding protein	0.003	0.0289	0.0289
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0037	0.001
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0028	0.0266	0.1411
Brugia malayi	jmjC domain containing protein	0.0094	0.1099	0.6351
Brugia malayi	steroid hormone receptor	0.001	0.0037	0.0051
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0632	0.1179
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1603	0.186
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0028	0.0266	0.0464
Echinococcus granulosus	microtubule associated protein 2	0.0678	0.8497	1
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0416	0.0416
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0414	0.5153	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0533	0.3021
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0416	0.049
Leishmania major	oxidoreductase-like protein	0.0028	0.0266	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0009	0.0028	0.0039
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0274	0.0322
Schistosoma mansoni	cpg binding protein	0.0028	0.0269	0.0284
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0037	0.0051
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0037	0.0037
Trypanosoma brucei	pteridine reductase 1	0.0028	0.0266	1
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0414	0.5153	1
Echinococcus granulosus	tumor protein p63	0.0332	0.4115	0.4843
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0037	0.0044
Echinococcus multilocularis	microtubule associated protein 2	0.0678	0.8497	0.8497
Trichomonas vaginalis	hypothetical protein	0.0414	0.5153	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0414	0.5153	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0274	0.029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0037	0.009
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0037	0.009
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0037	0.0044
Echinococcus multilocularis	jumonji domain containing 1A	0.0009	0.0028	0.0028
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0037	0.009
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0037	0.0051
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0037	0.0051
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0009	0.003	0.0062
Schistosoma mansoni	coup transcription factor	0.001	0.0037	0.001
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0037	0.001
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0371	0.0404
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.1603	0.1603
Toxoplasma gondii	PHD-finger domain-containing protein	0.0009	0.003	0.0003
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0028	0.0266	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0022	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0037	0.0051
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0414	0.5153	1
Schistosoma mansoni	hypothetical protein	0.0124	0.1478	0.1711
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.1714	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Loa Loa (eye worm)	acetyltransferase	0.0142	0.1714	1
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0028	0.0266	0.0464
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0037	0.001
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0037	0.0037
Brugia malayi	jmjC domain containing protein	0.0036	0.0371	0.203
Schistosoma mansoni	dihydropteridine reductase	0.0028	0.0266	0.0281
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0037	0.0051
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0011	0.0049	0.0057
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0527	0.0588
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0037	0.009
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0037	0.0051
Onchocerca volvulus		0.0028	0.0269	0.473
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0371	0.0404
Onchocerca volvulus		0.0028	0.0266	0.4682
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.1478	0.1478
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0037	0.0044
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0037	0.0051
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0037	0.0051
Echinococcus multilocularis	phd:f box containing protein	0.0009	0.0028	0.0028
Echinococcus multilocularis	lysine specific demethylase 6a	0.0009	0.0028	0.0028
Leishmania major	pteridine reductase 1	0.0028	0.0266	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0414	0.5153	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0037	0.009
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0037	0.001
Echinococcus granulosus	phd:f box containing protein	0.0009	0.0028	0.0033
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0037	0.0051
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0037	0.0051
Schistosoma mansoni	hypothetical protein	0.0402	0.5	0.5871
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0442	0.0806
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0028	0.0266	1
Brugia malayi	PHD-finger family protein	0.0011	0.005	0.013
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0269	0.1458
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0028	0.0266	0.0266
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0009	0.003	0.0062
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0037	0.0037
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0028	0.0266	0.0464
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0414	0.5153	1
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0028	0.0266	0.0464
Schistosoma mansoni	cpg binding protein	0.003	0.0289	0.0308
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0855	0.0976
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0011	0.0052	0.0045
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.1478	0.1739
Echinococcus granulosus	dnaJ subfamily B	0.0402	0.5	0.5885
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0028	0.0266	0.1411
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0037	0.0051
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0028	0.0266	1
Onchocerca volvulus		0.0028	0.0266	0.4682
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0037	0.0044
Brugia malayi	AF-10 protein	0.0009	0.003	0.0009
Loa Loa (eye worm)	jmjC domain-containing protein	0.0009	0.0028	0.0039
Brugia malayi	Bromodomain containing protein	0.0032	0.0318	0.1719
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0037	0.001
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0011	0.0049	0.0049
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0009	0.003	0.0003
Loa Loa (eye worm)	jmjC domain-containing protein	0.0009	0.0028	0.0039
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0274	0.0479
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0037	0.0037
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0037	0.0037
Schistosoma mansoni	hypothetical protein	0.0009	0.003	0.0002
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0139	0.0656
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0266	0.1444
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0028	0.0266	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0037	0.001
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0037	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0527	0.2982
Brugia malayi	ecdysteroid receptor	0.001	0.0037	0.0051
Echinococcus multilocularis	dnaJ subfamily B	0.0402	0.5	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.0052	0.0045
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0371	0.2061
Loa Loa (eye worm)	hypothetical protein	0.0011	0.005	0.0168
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.1099	0.1294
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0037	0.0044
Echinococcus multilocularis	peregrin	0.0032	0.0318	0.0318
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0037	0.009
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0274	0.0274
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0028	0.0266	0.1444
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0669	0.0757
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0037	0.0051
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0119	0.0107
Loa Loa (eye worm)	hypothetical protein	0.001	0.0037	0.009
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0028	0.0039
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0274	0.0479
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.035	0.035
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0028	0.0266	0.0464
Echinococcus multilocularis	tumor protein p63	0.0332	0.4115	0.4115
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0414	0.5153	1
Trypanosoma brucei	oxidoreductase-like protein	0.0028	0.0266	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0037	0.0044
Echinococcus granulosus	jumonji domain containing 1A	0.0009	0.0028	0.0033
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0371	0.0436
Loa Loa (eye worm)	oxidoreductase	0.0028	0.0266	0.1444
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0028	0.0266	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0037	0.001
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0028	0.0266	1
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0037	0.0044
Echinococcus granulosus	lysine specific demethylase 6a	0.0009	0.0028	0.0033
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0274	0.0479
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0442	0.0806
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0037	0.009

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 mM	Inhibition of rat brain recombinant nNOS	ChEMBL.	18502134
IC50 (binding)	> 1 mM	Inhibition of mouse recombinant iNOS	ChEMBL.	18502134
IC50 (binding)	> 1 mM	Inhibition of bovine recombinant eNOS	ChEMBL.	18502134
Inhibition (binding)	= 5 %	Inhibition of mouse recombinant iNOS at 500 uM to 1 mM	ChEMBL.	18502134
Inhibition (binding)	= 15 %	Inhibition of rat brain recombinant nNOS at 500 uM to 1 mM	ChEMBL.	18502134
Inhibition (binding)	= 30 %	Inhibition of bovine recombinant eNOS at 500 uM to 1 mM	ChEMBL.	18502134

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: CHEMBL499583

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 914122