TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 243.218 | Formula: C12H9N3O3
H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)N=Nc1ccccc1[N+](=O)[O-]
InChi: 1S/C12H9N3O3/c16-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15(17)18/h1-8,16H
InChiKey: IBDIGFWTFKXXAG-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	glycoprotein hormones, alpha polypeptide	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
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0076	0.1327	0.1361
Leishmania major	glutaminyl cyclase, putative	0.0029	0.0268	0.2023
Leishmania major	cathepsin L-like protease	0.0068	0.1148	0.8651
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0955	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Schistosoma mansoni	hypothetical protein	0.0194	0.4047	0.6475
Brugia malayi	nicalin	0.0029	0.0268	0.2023
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0029	0.0268	0.0663
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0076	0.1327	1
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0029	0.0268	0.0663
Loa Loa (eye worm)	hypothetical protein	0.006	0.0971	0.0971
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0955	0.1527
Trypanosoma brucei	protein kinase, putative	0.0059	0.0955	0.6482
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0029	0.0268	0.2765
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0032	0.033	0.033
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0268	0.2812
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0029	0.0268	0.2023
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.0955	1
Echinococcus multilocularis	transcription factor Dp 1	0.0044	0.0596	0.0611
Toxoplasma gondii	peptidase, M28 family protein	0.0029	0.0268	0.2812
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.1327	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0268	0.0268
Schistosoma mansoni	lamin	0.006	0.0971	0.1553
Plasmodium vivax	vivapain-2	0.0018	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0076	0.1327	0.1327
Schistosoma mansoni	nicalin (M28 family)	0.0029	0.0268	0.043
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.0955	0.7194
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0268	0.2812
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.0955	0.6482
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0029	0.0268	0.043
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0257	0.0257
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.0955	0.2359
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0	0.5
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0029	0.0268	0.043
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0794	0.1962
Onchocerca volvulus		0.0029	0.0268	0.2765
Echinococcus multilocularis	geminin	0.0194	0.4047	0.4149
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0029	0.0268	0.2812
Echinococcus multilocularis	lamin	0.006	0.0971	0.0996
Loa Loa (eye worm)	intermediate filament protein	0.006	0.0971	0.0971
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.029	0.625	1
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0029	0.0268	0.2023
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0443	0.9752	1
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.0955	0.5
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.004	0.0516	1
Leishmania major	cathepsin L-like protease	0.0068	0.1148	0.8651
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0268	0.2812
Schistosoma mansoni	intermediate filament proteins	0.006	0.0971	0.1553
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0029	0.0268	0.0275
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0794	0.1271
Onchocerca volvulus		0.006	0.0971	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0794	0.0814
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0076	0.1327	0.2123
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0794	0.1271
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.1148	0.8651
Onchocerca volvulus		0.006	0.0971	1
Toxoplasma gondii	hypothetical protein	0.0029	0.0268	0.2812
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0955	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0232	0.0232
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0955	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0268	0.0268
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0955	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0029	0.0257	0.0636
Onchocerca volvulus	Fxna peptidase homolog	0.0029	0.0268	0.2765
Brugia malayi	Intermediate filament tail domain containing protein	0.006	0.0971	0.7316
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0794	0.5984
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Brugia malayi	Peptidase family M28 containing protein	0.0029	0.0268	0.2023
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Loa Loa (eye worm)	hypothetical protein	0.0413	0.9075	0.9075
Leishmania major	cathepsin L-like protease	0.0068	0.1148	0.8651
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0029	0.0257	0.0264
Schistosoma mansoni	lamin	0.006	0.0971	0.1553
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0029	0.0268	0.0275
Echinococcus granulosus	lamin	0.006	0.0971	0.2399
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0029	0.0268	0.0663
Echinococcus multilocularis	musashi	0.006	0.0971	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0301	0.6498	0.6498
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.1327	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	0.1327	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Echinococcus granulosus	transcription factor Dp 1	0.0044	0.0596	0.1473
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0232	0.0232
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0794	0.0814
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0955	0.7194
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0794	0.1962
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.1148	0.8651
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.0955	0.0979
Plasmodium vivax	vivapain-2	0.0018	0	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.006	0.0971	0.0971
Echinococcus granulosus	intermediate filament protein	0.006	0.0971	0.2399
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0076	0.1327	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0032	0.033	0.249
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.0955	0.7194
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0794	0.0794
Trypanosoma cruzi	cruzipain precursor, putative	0.0068	0.1148	0.8651
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.0955	0.0979
Onchocerca volvulus	Fxna peptidase homolog	0.0029	0.0268	0.2765
Brugia malayi	leucyl aminopeptidase	0.0029	0.0268	0.2023
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.0955	0.0955
Brugia malayi	FXNA	0.0029	0.0268	0.2023
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0029	0.0268	0.043
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Schistosoma mansoni	hypothetical protein	0.0194	0.4047	0.6475
Echinococcus multilocularis	lamin dm0	0.006	0.0971	0.0996
Brugia malayi	MAP kinase sur-1	0.0059	0.0955	0.7194
Loa Loa (eye worm)	leucyl aminopeptidase	0.0029	0.0268	0.0268
Echinococcus granulosus	geminin	0.0194	0.4047	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0955	0.7194
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0076	0.1327	1
Echinococcus granulosus	lamin dm0	0.006	0.0971	0.2399
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.1148	0.8651
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0062	0.1013	0.7633
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0794	0.1271
Onchocerca volvulus	Fxna peptidase homolog	0.0029	0.0268	0.2765
Leishmania major	hypothetical protein, conserved	0.0029	0.0268	0.2023
Brugia malayi	intermediate filament protein	0.006	0.0971	0.7316
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.1148	0.8308
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.004	0.0516	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.0955	0.7194
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0268	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0946	0.0946
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0029	0.0268	0.0275
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0076	0.1327	0.3279
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.0955	0.2359
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.0955	0.7194
Trypanosoma cruzi	major cysteine proteinase, putative	0.0053	0.0815	0.614

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4125 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1729530

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1557324