TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.338 | Formula: C19H14N4O5
H donors: 1 H acceptors: 4 LogP: 5.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(cc1)NN=C(c1ccc(cc1)[N+](=O)[O-])Oc1ccccc1
InChi: 1S/C19H14N4O5/c24-22(25)16-10-6-14(7-11-16)19(28-18-4-2-1-3-5-18)21-20-15-8-12-17(13-9-15)23(26)27/h1-13,20H
InChiKey: LHUCNCYAUXHOJD-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	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.1418	0.5727	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0574	0.2241	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0077	0.0192	0.0335
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0574	0.2241	1
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0574	0.2241	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0077	0.0192	0.042
Schistosoma mansoni	endoplasmin	0.0077	0.0192	0.042
Mycobacterium leprae	Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (	0.0175	0.0598	0.1282
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.0192	0.0192
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Plasmodium vivax	DNA topoisomerase II, putative	0.0574	0.2241	0.2241
Entamoeba histolytica	DNA topoisomerase III, putative	0.0175	0.0598	0.1983
Echinococcus multilocularis	heat shock protein	0.0077	0.0192	0.042
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.1418	0.5727	1
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0077	0.0192	0.0335
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0574	0.2241	1
Plasmodium falciparum	DNA gyrase subunit B	0.2454	1	1
Leishmania major	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.2454	1	1
Leishmania major	mitochondrial DNA topoisomerase II	0.1418	0.5727	1
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0077	0.0192	0.042
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0398	0.1517	0.2649
Echinococcus multilocularis	DNA topoisomerase 3 beta 1	0.0175	0.0598	0.2319
Brugia malayi	DNA topoisomerase III	0.0175	0.0598	0.267
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0574	0.2241	1
Loa Loa (eye worm)	endoplasmin	0.0077	0.0192	0.0857
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0398	0.1517	0.2649
Mycobacterium ulcerans	DNA gyrase subunit B	0.2454	1	1
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.2454	1	1
Loa Loa (eye worm)	hypothetical protein	0.0398	0.1517	0.6769
Echinococcus granulosus	DNA topoisomerase 3 beta 1	0.0175	0.0598	0.2319
Wolbachia endosymbiont of Brugia malayi	topoisomerase IA, TopA	0.0175	0.0598	0.0414
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Brugia malayi	GRF zinc finger family protein	0.0175	0.0598	0.267
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0469	0.2094
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Trypanosoma brucei	Heat shock protein 83, putative	0.0077	0.0192	0.0335
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0398	0.1517	0.2649
Trypanosoma cruzi	heat shock protein 90, putative	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0398	0.1517	0.6769
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0077	0.0192	0.0335
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0175	0.0598	0.1983
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Schistosoma mansoni	pyruvate dehydrogenase	0.0077	0.0192	0.042
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0175	0.0598	0.1045
Toxoplasma gondii	heat shock protein HSP90	0.0077	0.0192	0.0335
Leishmania major	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Treponema pallidum	DNA topoisomerase I (topA)	0.0175	0.0598	0.0414
Loa Loa (eye worm)	DNA topoisomerase III	0.0175	0.0598	0.267
Plasmodium vivax	DNA gyrase subunit B, putative	0.2454	1	1
Plasmodium vivax	heat shock protein 86, putative	0.0077	0.0192	0.0192
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Trypanosoma cruzi	heat shock protein 85, putative	0.0077	0.0192	0.0335
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.2454	1	1
Mycobacterium ulcerans	DNA topoisomerase I	0.0175	0.0598	0.0414
Plasmodium falciparum	DNA topoisomerase 2	0.0574	0.2241	0.2241
Brugia malayi	Endoplasmin precursor	0.0077	0.0192	0.0857
Echinococcus granulosus	DNA topoisomerase 3 alpha	0.0175	0.0598	0.2319
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0574	0.2241	1
Plasmodium falciparum	DNA topoisomerase 3, putative	0.0175	0.0598	0.0598
Giardia lamblia	DNA topoisomerase III	0.0175	0.0598	0.2347
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0574	0.2241	1
Toxoplasma gondii	DNA topoisomerase family protein	0.0175	0.0598	0.1045
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0175	0.0598	0.2319
Giardia lamblia	DNA topoisomerase III	0.0175	0.0598	0.2347
Entamoeba histolytica	DNA topoisomerase II, putative	0.0574	0.2241	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0077	0.0192	0.042
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0175	0.0598	0.1045
Loa Loa (eye worm)	DNA topoisomerase III beta-1	0.0175	0.0598	0.267
Trypanosoma cruzi	heat shock protein 85, putative	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Trypanosoma cruzi	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0077	0.0192	0.0335
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0398	0.1517	0.2649
Brugia malayi	DNA topoisomerase III beta-1	0.0175	0.0598	0.267
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0175	0.0598	0.1045
Chlamydia trachomatis	DNA gyrase subunit B	0.1609	0.6514	0.6446
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Brugia malayi	Probable DNA topoisomerase II	0.0574	0.2241	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0102	0.0457
Trypanosoma brucei	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Loa Loa (eye worm)	TOPoisomerase family member	0.0574	0.2241	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0077	0.0192	0.0335
Trypanosoma brucei	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0077	0.0192	0.0335
Entamoeba histolytica	DNA topoisomerase III, putative	0.0175	0.0598	0.1983
Giardia lamblia	DNA topoisomerase II	0.0497	0.1923	1
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0102	0.0457
Leishmania major	DNA topoisomerase 1A	0.0175	0.0598	0.1045
Chlamydia trachomatis	DNA topoisomerase I	0.0175	0.0598	0.0414
Schistosoma mansoni	heat shock protein	0.0077	0.0192	0.042
Trypanosoma cruzi	heat shock protein 90, putative	0.0077	0.0192	0.0335
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0175	0.0598	0.1983
Leishmania major	hypothetical protein, conserved	0.0077	0.0192	0.0335
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0077	0.0192	0.0335
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0469	0.2094
Loa Loa (eye worm)	heat shock protein 90	0.0077	0.0192	0.0857
Plasmodium vivax	DNA topoisomerase 3, putative	0.0175	0.0598	0.0598
Brugia malayi	MH2 domain containing protein	0.0144	0.0469	0.2094
Trypanosoma brucei	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Brugia malayi	kinase, mitochondrial precursor	0.0077	0.0192	0.0857
Plasmodium falciparum	heat shock protein 90	0.0077	0.0192	0.0192
Trypanosoma brucei	DNA topoisomerase ii	0.1418	0.5727	1
Echinococcus granulosus	heat shock protein 90	0.0077	0.0192	0.042
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0192	0.0857
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Trypanosoma brucei	DNA topoisomerase IA, putative	0.0175	0.0598	0.1045
Leishmania major	DNA topoisomerase ii	0.0398	0.1517	0.2649
Plasmodium falciparum	endoplasmin, putative	0.0077	0.0192	0.0192
Plasmodium vivax	endoplasmin, putative	0.0077	0.0192	0.0192
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Schistosoma mansoni	DNA topoisomerase II	0.0574	0.2241	1
Plasmodium falciparum	DNA topoisomerase VI, b subunit, putative	0.0077	0.0192	0.0192
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0574	0.2241	1
Schistosoma mansoni	heat shock protein	0.0077	0.0192	0.042
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0845	0.336	1
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0175	0.0598	0.2319
Trypanosoma brucei	heat shock protein 90, putative	0.0077	0.0192	0.0335
Echinococcus granulosus	heat shock protein	0.0077	0.0192	0.042
Trypanosoma brucei	heat shock protein 90, putative	0.0077	0.0192	0.0335
Brugia malayi	heat shock protein 90	0.0077	0.0192	0.0857
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0175	0.0598	0.1045
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0077	0.0192	0.0335
Toxoplasma gondii	heat shock protein 90, putative	0.0077	0.0192	0.0335
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0574	0.2241	0.3913
Trypanosoma brucei	heat shock protein, putative	0.0077	0.0192	0.0335
Echinococcus multilocularis	heat shock protein 90	0.0077	0.0192	0.042
Echinococcus multilocularis	rho GTPase activating protein 20	0.0175	0.0598	0.2319
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Leishmania major	heat shock protein 83-1	0.0077	0.0192	0.0335
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.1418	0.5727	1
Schistosoma mansoni	endoplasmin	0.0077	0.0192	0.042

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.5119 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	6.3096 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1897291

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 1571004