TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.348 | Formula: C21H15NO4
H donors: 0 H acceptors: 3 LogP: 4.28 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)c1ccccc1)[C@H]1O[C@@H]1c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C21H15NO4/c23-19(16-8-6-15(7-9-16)14-4-2-1-3-5-14)21-20(26-21)17-10-12-18(13-11-17)22(24)25/h1-13,20-21H/t20-,21-/m1/s1
InChiKey: KARYCDQDNALMBI-NHCUHLMSSA-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
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0.0137	0.5
Brugia malayi	Carboxylesterase family protein	0.0111	0.1346	0.163
Loa Loa (eye worm)	carboxylesterase	0.0111	0.1346	0.163
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0654	0.8257	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0066	0.0066
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0137	0.0137
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0508	0.0616
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0066	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0066	0.008
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0066	0.008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0508	0.0616
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Onchocerca volvulus		0.0111	0.1346	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0137	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0066	0.008
Echinococcus multilocularis	carboxylesterase 5A	0.0654	0.8257	0.8257
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0066	0.008
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0066	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0559	0.0677
Echinococcus multilocularis	acetylcholinesterase	0.0654	0.8257	0.8257
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0066	0.0492
Schistosoma mansoni	hypothetical protein	0.0015	0.0137	0.0165
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0066	0.008
Schistosoma mansoni	hypothetical protein	0.0015	0.0137	0.0165
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0508	0.0508
Brugia malayi	Carboxylesterase family protein	0.0654	0.8257	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0137	0.0137
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0066	0.008
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0007	0.0009
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0111	0.1346	0.163
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0066	0.0066
Brugia malayi	Carboxylesterase family protein	0.0111	0.1346	0.163
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0066	0.0066
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0009
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0015	0.0137	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0066	0.008
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0066	0.008
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0559	0.0677
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0066	0.008
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0007	0.0009
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0066	0.008
Onchocerca volvulus		0.0111	0.1346	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0066	0.008
Echinococcus granulosus	carboxylesterase 5A	0.0654	0.8257	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0111	0.1346	0.163
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0066	0.008
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0364	0.044
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0137	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0066	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0066	0.008
Onchocerca volvulus		0.0111	0.1346	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0364	0.044
Loa Loa (eye worm)	hypothetical protein	0.0654	0.8257	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0007	0.0007
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0137	0.0166
Brugia malayi	nuclear receptor NHR-88	0.001	0.0066	0.008
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0066	0.008
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0007	0.0009
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0111	0.1346	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0508	0.0616
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0137	0.0165
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0066	0.008
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0137	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0066	0.008
Echinococcus granulosus	GPCR family 2	0.0015	0.0137	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0009
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0137	0.0165
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0066	0.0492
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0508	0.0616
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0111	0.1346	0.163
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0009
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0066	0.008
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0137	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0111	0.1346	0.163
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0007	0.0009
Echinococcus multilocularis	acetylcholinesterase	0.0654	0.8257	0.8257
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0137	0.0137
Onchocerca volvulus		0.0111	0.1346	1
Echinococcus granulosus	acetylcholinesterase	0.0654	0.8257	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0066	0.008
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0066	0.0492
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0111	0.1346	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0111	0.1346	0.1346
Brugia malayi	steroid hormone receptor	0.001	0.0066	0.008
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0066	0.008
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0137	0.0165
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0066	0.008
Brugia malayi	nuclear hormone receptor	0.001	0.0066	0.008
Brugia malayi	Carboxylesterase family protein	0.0111	0.1346	0.163
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0066	0.008
Onchocerca volvulus		0.001	0.0066	0.0492
Brugia malayi	Carboxylesterase family protein	0.0111	0.1346	0.163
Brugia malayi	hypothetical protein	0.0005	0.0007	0.0009
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0137	0.0166
Loa Loa (eye worm)	carboxylesterase	0.0654	0.8257	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0137	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0066	0.008
Trichomonas vaginalis	spcc417.12 protein, putative	0.0111	0.1346	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0066	0.0066
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0137	0.0137
Schistosoma mansoni	coup transcription factor	0.001	0.0066	0.008
Schistosoma mansoni	gliotactin	0.0111	0.1346	0.163
Loa Loa (eye worm)	acetylcholinesterase 1	0.0654	0.8257	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0137	0.0166
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0111	0.1346	0.1346
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0066	0.008
Brugia malayi	hypothetical protein	0.0111	0.1346	0.163
Schistosoma mansoni	BC026374 protein (S09 family)	0.0111	0.1346	0.163
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0066	0.008
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0508	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0.0137	0.5
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0137	0.0137
Brugia malayi	hypothetical protein	0.0005	0.0007	0.0009
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0559	0.0677
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0137	0.0166
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0111	0.1346	0.163
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0066	0.008
Echinococcus granulosus	neuroligin	0.0111	0.1346	0.163
Echinococcus granulosus	acetylcholinesterase	0.0654	0.8257	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0066	0.008
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0066	0.008
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0137	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0508	0.0616
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0559	0.0677
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0066	0.008
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0111	0.1346	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0111	0.1346	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0364	0.044
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0066	0.008
Schistosoma mansoni	hypothetical protein	0.0015	0.0137	0.0165
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0654	0.8257	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.008
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0066	0.008
Brugia malayi	nuclear receptor RXR	0.0005	0.0007	0.0009
Brugia malayi	Carboxylesterase family protein	0.0654	0.8257	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0009
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0007	0.0009
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0137	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Brugia malayi	ecdysteroid receptor	0.001	0.0066	0.008
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1346	0.163
Schistosoma mansoni	acetylcholinesterase	0.0111	0.1346	0.163
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0066	0.008
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0137	0.0165
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0066	0.008
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0111	0.1346	0.1346
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0066	0.008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0066	0.008
Echinococcus granulosus	para nitrobenzyl esterase	0.0111	0.1346	0.163
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0066	0.0066
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0137	0.0137
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0066	0.0066
Echinococcus multilocularis	neuroligin	0.0111	0.1346	0.1346
Mycobacterium ulcerans	carboxylesterase, LipT	0.0111	0.1346	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0137	0.0137
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0066	0.008
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0508	0.0616
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0066	0.0066
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0066	0.0066
Loa Loa (eye worm)	carboxylesterase	0.0111	0.1346	0.163
Schistosoma mansoni	hypothetical protein	0.0015	0.0137	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0007	0.0009
Echinococcus granulosus	BC026374 protein S09 family	0.0111	0.1346	0.163
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0137	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0508	0.0508
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0015	0.0137	0.5
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0007	0.0009
Onchocerca volvulus		0.0111	0.1346	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 13 mm	Antibacterial activity against Escherichia coli assessed as diameter of growth zone inhibition at 250 ug/ml after 24-45 hrs by disc diffusion technique	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: CHEMBL2272498

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 1802204