TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.328 | Formula: C18H15N3O6
H donors: 2 H acceptors: 5 LogP: 3.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)c1noc(c1)c1ccc(cc1Oc1ccc(cc1)[N+](=O)[O-])O
InChi: 1S/C18H15N3O6/c1-2-19-18(23)15-10-17(27-20-15)14-8-5-12(22)9-16(14)26-13-6-3-11(4-7-13)21(24)25/h3-10,22H,2H2,1H3,(H,19,23)
InChiKey: BKHSYEHNWMBVPY-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
Brugia malayi	Endonuclease/Exonuclease/phosphatase family protein	0.0402	0.9262	0.9262
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0599	0.0599
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Loa Loa (eye worm)	carboxylesterase	0.0132	0.2633	0.2633
Echinococcus granulosus	acetylcholinesterase	0.0132	0.2633	0.2501
Loa Loa (eye worm)	heat shock protein 90	0.0078	0.1314	0.1314
Echinococcus granulosus	heat shock protein 90	0.0063	0.0921	0.0758
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0032	0.0177	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0132	0.2633	0.2501
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0063	0.0921	0.5
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0432	1	1
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0921	0.655
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0599	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0132	0.2633	0.2633
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.1314	0.1314
Plasmodium falciparum	heat shock protein 90, putative	0.0032	0.0177	0.1344
Echinococcus multilocularis	heat shock protein 90	0.0063	0.0921	0.0758
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0432	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0262	0.0087
Schistosoma mansoni	heat shock protein	0.0078	0.1314	0.1158
Schistosoma mansoni	hypothetical protein	0.0036	0.0262	0.0087
Trypanosoma cruzi	heat shock protein 90, putative	0.0063	0.0921	0.0921
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0432	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.0078	0.1314	0.1464
Trypanosoma cruzi	heat shock protein, putative	0.0032	0.0177	0.0177
Echinococcus multilocularis	geminin	0.0168	0.3507	0.339
Plasmodium falciparum	endoplasmin, putative	0.0048	0.0569	0.4331
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0432	1	1
Echinococcus multilocularis	transcription factor Dp 1	0.025	0.553	0.545
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0921	0.655
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Loa Loa (eye worm)	heat shock protein 75	0.0032	0.0177	0.0177
Loa Loa (eye worm)	endonuclease/Exonuclease/phosphatase	0.0396	0.9114	0.9114
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0078	0.1314	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0262	0.0087
Entamoeba histolytica	hypothetical protein	0.0036	0.0262	0.0087
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0432	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0262	0.0087
Echinococcus granulosus	acetylcholinesterase	0.0132	0.2633	0.2501
Trypanosoma cruzi	heat shock protein 85, putative	0.0063	0.0921	0.0921
Entamoeba histolytica	heat shock protein 90, putative	0.0078	0.1314	0.1158
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Echinococcus multilocularis	heat shock protein 90	0.0078	0.1314	0.1158
Toxoplasma gondii	heat shock protein HSP90	0.0078	0.1314	0.1464
Trichomonas vaginalis	endoplasmin, putative	0.0048	0.0569	0.345
Entamoeba histolytica	hypothetical protein	0.0036	0.0262	0.0087
Brugia malayi	Endoplasmin precursor	0.0078	0.1314	0.1314
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Echinococcus granulosus	geminin	0.0168	0.3507	0.339
Plasmodium vivax	heat shock protein 90, putative	0.0032	0.0177	0.1344
Echinococcus granulosus	traf and tnf receptor associated protein	0.0402	0.9262	0.9249
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Schistosoma mansoni	hypothetical protein	0.0168	0.3507	0.339
Echinococcus multilocularis	carboxylesterase 5A	0.0132	0.2633	0.2501
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0063	0.0921	0.0921
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0262	0.0087
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Trichomonas vaginalis	heat shock protein, putative	0.0078	0.1314	1
Trypanosoma brucei	heat shock protein 84, putative	0.0032	0.0177	0.0177
Brugia malayi	hypothetical protein	0.0036	0.0262	0.0262
Echinococcus granulosus	transcription factor Dp 1	0.025	0.553	0.545
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Schistosoma mansoni	hypothetical protein	0.0168	0.3507	0.339
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0063	0.0921	0.0758
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.1314	0.1314
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Brugia malayi	heat shock protein 90	0.0078	0.1314	0.1314
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0132	0.2633	0.2501
Plasmodium falciparum	heat shock protein 90	0.0078	0.1314	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0599	0.0599
Echinococcus multilocularis	acetylcholinesterase	0.0132	0.2633	0.2501
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0132	0.2633	0.2633
Schistosoma mansoni	heat shock protein	0.0078	0.1314	0.1158
Plasmodium vivax	endoplasmin, putative	0.0078	0.1314	1
Brugia malayi	Hsp90 protein	0.0032	0.0177	0.0177
Echinococcus multilocularis	endoplasmin	0.0063	0.0921	0.0758
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0432	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0078	0.1314	0.1314
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0432	1	1
Echinococcus granulosus	heat shock protein	0.0078	0.1314	0.1158
Schistosoma mansoni	hypothetical protein	0.0034	0.0216	0.004
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0921	0.655
Treponema pallidum	heat shock protein 90	0.0063	0.0921	0.5
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.0524	0.0524
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Toxoplasma gondii	heat shock protein 75, putative	0.0032	0.0177	0.0197
Trichomonas vaginalis	heat shock protein, putative	0.0048	0.0569	0.345
Echinococcus granulosus	endoplasmin	0.0063	0.0921	0.0758
Brugia malayi	Carboxylesterase family protein	0.0132	0.2633	0.2633
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0063	0.0921	0.5
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Trypanosoma cruzi	Heat shock protein 83, putative	0.0078	0.1314	0.1314
Schistosoma mansoni	endoplasmin	0.0078	0.1314	0.1158
Entamoeba histolytica	heat shock protein 90, putative	0.0078	0.1314	0.1158
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0216	0.0216
Plasmodium vivax	heat shock protein, putative	0.0032	0.0177	0.1344
Mycobacterium ulcerans	heat shock protein 90	0.0063	0.0921	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0599	0.0599
Leishmania major	heat shock protein, putative	0.0032	0.0177	0.0177
Brugia malayi	Carboxylesterase family protein	0.0132	0.2633	0.2633
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.1314	0.1314
Toxoplasma gondii	endonuclease/exonuclease/phosphatase family protein	0.0391	0.8974	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0262	0.0087
Trypanosoma brucei	heat shock protein, putative	0.0078	0.1314	0.1314
Plasmodium vivax	heat shock protein 86, putative	0.0078	0.1314	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0078	0.1314	0.1314
Trypanosoma brucei	heat shock protein 90, putative	0.0078	0.1314	0.1314
Echinococcus granulosus	carboxylesterase 5A	0.0132	0.2633	0.2501
Loa Loa (eye worm)	acetylcholinesterase 1	0.0132	0.2633	0.2633
Plasmodium falciparum	heat shock protein 90, putative	0.0032	0.0177	0.1344
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0432	1	1
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Echinococcus multilocularis	heat shock protein	0.0078	0.1314	0.1158
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0432	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0078	0.1314	0.1314
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314
Schistosoma mansoni	endoplasmin	0.0078	0.1314	0.1158
Toxoplasma gondii	Hsp90 domain-containing protein	0.0032	0.0177	0.0197
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0063	0.0921	0.5
Echinococcus granulosus	heat shock protein 90	0.0078	0.1314	0.1158
Echinococcus multilocularis	traf and tnf receptor associated protein	0.0402	0.9262	0.9249
Loa Loa (eye worm)	endoplasmin	0.0078	0.1314	0.1314
Leishmania major	heat shock protein 83-1	0.0078	0.1314	0.1314

Activities

Activity type	Activity value	Assay description	Source	Reference
DC50 (binding)	> 10 uM	Displacement of FITC-Geldanamycin from Hsp90 (unknown origin) after 18 hrs by fluorescence polarization assay	ChEMBL.	24100158
IC50 (functional)	> 10 uM	Antiproliferative activity against human A2780 cells assessed as cell viability after 72 hrs by Cell Titre-Glo assay	ChEMBL.	24100158

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24100158

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: CHEMBL2443031

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 1794808