TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.392 | Formula: C24H15N3O6
H donors: 2 H acceptors: 5 LogP: 4.79 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(o1)c1cccc(c1)[N+](=O)[O-])Nc1ccc(c(c1)O)c1nc2c(o1)cccc2
InChi: 1S/C24H15N3O6/c28-19-13-15(8-9-17(19)24-26-18-6-1-2-7-21(18)33-24)25-23(29)22-11-10-20(32-22)14-4-3-5-16(12-14)27(30)31/h1-13,28H,(H,25,29)
InChiKey: JPCGBOFMZYRHNQ-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	hepsin		No references
Sus scrofa	Trypsin		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	Trypsin	231 aa	286 aa	24.8 %
Loa Loa (eye worm)	hypothetical protein	Trypsin	231 aa	238 aa	21.4 %
Drosophila melanogaster	CG18180 gene product from transcript CG18180-RA	Trypsin	231 aa	233 aa	27.9 %
Echinococcus granulosus	Mastin	Trypsin	231 aa	306 aa	23.9 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Drosophila melanogaster	CG10405 gene product from transcript CG10405-RB	Trypsin	231 aa	242 aa	31.8 %
Drosophila melanogaster	CG34436 gene product from transcript CG34436-RA	Trypsin	231 aa	214 aa	22.0 %
Drosophila melanogaster	CG3916 gene product from transcript CG3916-RA	Trypsin	231 aa	245 aa	31.4 %
Drosophila melanogaster	CG31267 gene product from transcript CG31267-RA	Trypsin	231 aa	233 aa	32.2 %
Onchocerca volvulus		Trypsin	231 aa	212 aa	21.2 %
Drosophila melanogaster	CG4914 gene product from transcript CG4914-RA	Trypsin	231 aa	245 aa	38.8 %
Echinococcus granulosus	enteropeptidase	Trypsin	231 aa	230 aa	28.3 %
Onchocerca volvulus		Trypsin	231 aa	251 aa	22.7 %
Schistosoma japonicum	Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative	Trypsin	231 aa	204 aa	25.0 %
Drosophila melanogaster	Jonah 65Aiii	Trypsin	231 aa	241 aa	34.0 %
Echinococcus multilocularis	transmembrane protease serine 3	Trypsin	231 aa	233 aa	33.0 %
Drosophila melanogaster	CG30323 gene product from transcript CG30323-RB	Trypsin	231 aa	210 aa	23.3 %
Echinococcus granulosus	transmembrane protease serine 3	Trypsin	231 aa	234 aa	33.8 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	235 aa	25.5 %
Trypanosoma cruzi	hypothetical protein, conserved	Trypsin	231 aa	188 aa	23.9 %
Echinococcus multilocularis	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	22.3 %
Drosophila melanogaster	CG9673 gene product from transcript CG9673-RB	Trypsin	231 aa	239 aa	27.6 %
Drosophila melanogaster	Jonah 99Ci	Trypsin	231 aa	235 aa	31.9 %
Echinococcus multilocularis	Mastin	Trypsin	231 aa	306 aa	24.2 %
Echinococcus granulosus	glycoprotein Antigen 5	Trypsin	231 aa	301 aa	23.9 %
Drosophila melanogaster	CG9733 gene product from transcript CG9733-RB	Trypsin	231 aa	262 aa	31.3 %
Drosophila melanogaster	Spatzle-Processing Enzyme	Trypsin	231 aa	271 aa	29.1 %
Drosophila melanogaster	Jonah 65Aii	Trypsin	231 aa	235 aa	35.3 %
Drosophila melanogaster	CG13744 gene product from transcript CG13744-RA	Trypsin	231 aa	249 aa	31.3 %
Drosophila melanogaster	CG6582 gene product from transcript CG6582-RA	Trypsin	231 aa	187 aa	23.5 %
Echinococcus multilocularis	enteropeptidase	Trypsin	231 aa	230 aa	27.8 %
Neospora caninum	ELMO/CED-12 family domain-containing protein, putative	Trypsin	231 aa	193 aa	22.8 %
Echinococcus granulosus	Mastin	hepsin	417 aa	337 aa	23.4 %
Drosophila melanogaster	CG3505 gene product from transcript CG3505-RA	Trypsin	231 aa	232 aa	30.6 %
Drosophila melanogaster	CG9997 gene product from transcript CG9997-RB	Trypsin	231 aa	194 aa	23.2 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	247 aa	35.2 %
Schistosoma japonicum	ko:K09637 transmembrane protease, serine 6, putative	Trypsin	231 aa	242 aa	28.9 %
Drosophila melanogaster	Jonah 66Ci	Trypsin	231 aa	234 aa	32.9 %
Drosophila melanogaster	CG33465 gene product from transcript CG33465-RC	Trypsin	231 aa	225 aa	21.8 %
Schistosoma mansoni	aminopeptidase PILS (M01 family)	Trypsin	231 aa	300 aa	22.3 %
Schistosoma japonicum	Enteropeptidase, putative	Trypsin	231 aa	262 aa	25.6 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	237 aa	24.1 %
Drosophila melanogaster	CG30083 gene product from transcript CG30083-RB	Trypsin	231 aa	209 aa	29.7 %
Drosophila melanogaster	CG4815 gene product from transcript CG4815-RA	Trypsin	231 aa	212 aa	27.4 %
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	286 aa	25.2 %
Drosophila melanogaster	CG32277 gene product from transcript CG32277-RA	Trypsin	231 aa	221 aa	33.5 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin	231 aa	201 aa	22.9 %
Schistosoma japonicum	IPR001254,Peptidase S1 and S6, chymotrypsin/Hap;IPR009003,Peptidase, trypsin-like serine and cysteine,domain-containing	Trypsin	231 aa	225 aa	23.1 %
Schistosoma japonicum	Transmembrane protease, serine 9, putative	Trypsin	231 aa	246 aa	21.1 %
Drosophila melanogaster	CG31326 gene product from transcript CG31326-RA	Trypsin	231 aa	249 aa	24.1 %
Drosophila melanogaster	CG31220 gene product from transcript CG31220-RB	Trypsin	231 aa	263 aa	27.8 %
Drosophila melanogaster	CG33458 gene product from transcript CG33458-RA	Trypsin	231 aa	254 aa	28.4 %
Drosophila melanogaster	CG14990 gene product from transcript CG14990-RA	Trypsin	231 aa	238 aa	29.4 %
Drosophila melanogaster	CG17239 gene product from transcript CG17239-RB	Trypsin	231 aa	227 aa	33.5 %
Drosophila melanogaster	CG30287 gene product from transcript CG30287-RA	Trypsin	231 aa	249 aa	27.7 %
Drosophila melanogaster	CG18420 gene product from transcript CG18420-RA	Trypsin	231 aa	239 aa	28.4 %
Drosophila melanogaster	CG30288 gene product from transcript CG30288-RC	Trypsin	231 aa	245 aa	29.0 %
Drosophila melanogaster	CG11313 gene product from transcript CG11313-RC	Trypsin	231 aa	255 aa	31.8 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin	231 aa	302 aa	24.8 %
Drosophila melanogaster	CG5909 gene product from transcript CG5909-RA	Trypsin	231 aa	256 aa	28.9 %
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Trypsin	231 aa	303 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0394	1	1
Onchocerca volvulus		0.0114	0.1696	0.027
Onchocerca volvulus		0.0394	1	1
Echinococcus granulosus	aldo keto reductase	0.0394	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0114	0.1696	0.5
Giardia lamblia	Aldose reductase	0.0394	1	0.5
Plasmodium falciparum	aldo-keto reductase, putative	0.0114	0.1696	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0394	1	1
Schistosoma mansoni	potassium channel beta	0.0114	0.1696	0.1696
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0119	0.1832	0.1832
Schistosoma mansoni	aldo-keto reductase	0.0394	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1832	0.1832
Schistosoma mansoni	aldo-keto reductase	0.0394	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0394	1	1
Loa Loa (eye worm)	oxidoreductase	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Loa Loa (eye worm)	oxidoreductase	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase	0.0394	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0394	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0114	0.1696	0.1696
Giardia lamblia	Aldose reductase	0.0394	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Entamoeba histolytica	aldose reductase, putative	0.0394	1	1
Entamoeba histolytica	aldose reductase, putative	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Loa Loa (eye worm)	oxidoreductase	0.0394	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Echinococcus granulosus	aldehyde reductase	0.028	0.6614	0.6614
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Toxoplasma gondii	aldose reductase, putative	0.0394	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0394	1	1
Entamoeba histolytica	aldose reductase, putative	0.0394	1	1
Leishmania major	prostaglandin f synthase, putative	0.0394	1	1
Echinococcus multilocularis	aldehyde reductase	0.028	0.6614	0.6614
Onchocerca volvulus		0.0394	1	1
Onchocerca volvulus		0.0394	1	1
Echinococcus multilocularis	aldo keto reductase	0.0394	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0394	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0394	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0394	1	1
Onchocerca volvulus		0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Echinococcus granulosus	aldo keto reductase	0.0394	1	1
Loa Loa (eye worm)	oxidoreductase	0.0394	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0394	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0114	0.1696	0.1696
Loa Loa (eye worm)	oxidoreductase	0.0394	1	1
Onchocerca volvulus		0.0394	1	1
Schistosoma mansoni	pol-related	0.0394	1	1
Loa Loa (eye worm)	hypothetical protein	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1832	0.1832
Plasmodium vivax	aldehyde reductase, putative	0.0114	0.1696	0.5
Echinococcus granulosus	aldo keto reductase	0.0394	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.028	0.6614	0.5922
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase	0.0394	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0119	0.1832	0.1832
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0114	0.1696	0.1696
Plasmodium falciparum	aldehyde reductase, putative	0.0114	0.1696	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0114	0.1696	0.1696
Brugia malayi	Trypsin family protein	0.0119	0.1832	0.1832
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0394	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0394	1	1
Mycobacterium ulcerans	oxidoreductase	0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0394	1	1
Echinococcus granulosus	hypothetical protein	0.0394	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0114	0.1696	0.1696
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Leishmania major	aldo-keto reductase-like protein	0.0394	1	1
Onchocerca volvulus		0.0119	0.1832	0.043
Onchocerca volvulus		0.0394	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0394	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0114	0.1696	0.1696
Trichomonas vaginalis	aldo-keto reductase, putative	0.0394	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 330 nM	High-Throughput Screening Assay	BINDINGDB.	No reference
IC50 (binding)	= 3500 nM	High-Throughput Screening Assay	BINDINGDB.	No reference
IC50 (binding)	> 20000 nM	High-Throughput Screening Assay	BINDINGDB.	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: CHEMBL3933764
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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 808012