TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 876.769 | Formula: C33H44F4N12O12
H donors: 8 H acceptors: 11 LogP: 0.07 Rotable bonds: 21
Rule of 5 violations (Lipinski): 4
SMILES: OC(=O)C(F)(F)F.[O-][N+](=O)N/C(=N/CCC[C@@H](C(=O)OC1CCN(CC1)c1c(F)cc2c3c1CC[C@@H](n3cc(c2=O)C(=O)O)C)NC(=O)[C@H](CCC/N=C(/N[N+](=O)[O-])\N)N)/N
InChi: 1S/C31H43FN12O10.C2HF3O2/c1-16-6-7-18-24-19(26(45)20(28(47)48)15-42(16)24)14-21(32)25(18)41-12-8-17(9-13-41)54-29(49)23(5-3-11-37-31(35)40-44(52)53)38-27(46)22(33)4-2-10-36-30(34)39-43(50)51;3-2(4,5)1(6)7/h14-17,22-23H,2-13,33H2,1H3,(H,38,46)(H,47,48)(H3,34,36,39)(H3,35,37,40);(H,6,7)/t16-,22-,23-;/m0./s1
InChiKey: RSXWRRWTQZOTNO-LNMSQIGESA-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
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Loa Loa (eye worm)	RNA binding protein	0.0189	0.4885	0.4885
Trichomonas vaginalis	heat shock protein, putative	0.0042	0.038	0.776
Schistosoma mansoni	hypothetical protein	0.0143	0.3458	0.3748
Echinococcus multilocularis	isocitrate dehydrogenase	0.0063	0.1003	0.1087
Schistosoma mansoni	tar DNA-binding protein	0.0189	0.4885	0.5295
Echinococcus granulosus	geminin	0.0331	0.9226	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0063	0.1003	0.2316
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Trypanosoma cruzi	heat shock protein 85, putative	0.0045	0.0465	0.3452
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.1003	0.2316
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.1003	0.2316
Entamoeba histolytica	heat shock protein 90, putative	0.0045	0.0465	0.1344
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Schistosoma mansoni	endoplasmin	0.0045	0.0465	0.0504
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0063	0.1003	0.2162
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0063	0.1003	1
Leishmania major	hypothetical protein, conserved	0.0074	0.1347	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0042	0.038	0.282
Loa Loa (eye worm)	heat shock protein 90	0.0045	0.0465	0.0465
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Toxoplasma gondii	LsmAD domain-containing protein	0.0074	0.1347	0.3111
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Trypanosoma cruzi	heat shock protein 85, putative	0.0045	0.0465	0.3452
Echinococcus granulosus	endoplasmin	0.0042	0.038	0.0412
Schistosoma mansoni	heat shock protein	0.0045	0.0465	0.0504
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Schistosoma mansoni	endoplasmin	0.0045	0.0465	0.0504
Schistosoma mansoni	tar DNA-binding protein	0.0189	0.4885	0.5295
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Trichomonas vaginalis	heat shock protein, putative	0.0045	0.0465	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.1003	0.7445
Echinococcus granulosus	heat shock protein	0.0045	0.0465	0.0504
Schistosoma mansoni	tar DNA-binding protein	0.0189	0.4885	0.5295
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0063	0.1003	0.7445
Loa Loa (eye worm)	MH2 domain-containing protein	0.0356	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0045	0.0465	0.3452
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.1003	0.1087
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0063	0.1003	0.1087
Plasmodium falciparum	heat shock protein 90, putative	0.0171	0.4329	1
Brugia malayi	RNA recognition motif domain containing protein	0.0189	0.4885	0.4885
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1347	0.1347
Brugia malayi	Isocitrate dehydrogenase	0.0063	0.1003	0.1003
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Echinococcus multilocularis	heat shock protein	0.0045	0.0465	0.0504
Brugia malayi	RNA binding protein	0.0189	0.4885	0.4885
Plasmodium vivax	heat shock protein, putative	0.0171	0.4329	1
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0042	0.038	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0045	0.0465	0.1074
Echinococcus multilocularis	tar DNA binding protein	0.0189	0.4885	0.5295
Schistosoma mansoni	hypothetical protein	0.0033	0.0097	0.0105
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0063	0.1003	0.1087
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.1003	0.7445
Mycobacterium ulcerans	heat shock protein 90	0.0042	0.038	0.5
Entamoeba histolytica	hypothetical protein	0.0143	0.3458	1
Entamoeba histolytica	hypothetical protein	0.0143	0.3458	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.003	0	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0033	0.0097	0.0105
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0033	0.0097	0.0105
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0063	0.1003	0.1003
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Brugia malayi	Endoplasmin precursor	0.0045	0.0465	0.0465
Toxoplasma gondii	heat shock protein 90, putative	0.0045	0.0465	0.1074
Toxoplasma gondii	heat shock protein HSP90	0.0045	0.0465	0.1074
Brugia malayi	hypothetical protein	0.0074	0.1347	0.1347
Entamoeba histolytica	heat shock protein 90, putative	0.0045	0.0465	0.1344
Trypanosoma cruzi	Heat shock protein 83, putative	0.0045	0.0465	0.3452
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0143	0.3458	0.3748
Loa Loa (eye worm)	transcription factor SMAD2	0.0356	1	1
Giardia lamblia	Grp94/Hsp90	0.0042	0.038	0.5748
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Schistosoma mansoni	tar DNA-binding protein	0.0189	0.4885	0.5295
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.1347	1
Trypanosoma brucei	heat shock protein 90, putative	0.0045	0.0465	0.3452
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0063	0.1003	0.7445
Echinococcus multilocularis	endoplasmin	0.0042	0.038	0.0412
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.0265	0.4732
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Treponema pallidum	heat shock protein 90	0.0042	0.038	0.5
Plasmodium vivax	endoplasmin, putative	0.0045	0.0465	0.1074
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.0265	0.1966
Entamoeba histolytica	hypothetical protein	0.0143	0.3458	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.1347	0.2973
Toxoplasma gondii	Hsp90 domain-containing protein	0.0171	0.4329	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.1347	1
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Brugia malayi	heat shock protein 90	0.0045	0.0465	0.0465
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0189	0.4885	0.4885
Schistosoma mansoni	hypothetical protein	0.0331	0.9226	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0045	0.0465	0.3452
Echinococcus multilocularis	heat shock protein 90	0.0045	0.0465	0.0504
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0063	0.1003	0.1087
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.1003	0.1087
Brugia malayi	hypothetical protein	0.0143	0.3458	0.3458
Entamoeba histolytica	hypothetical protein	0.0143	0.3458	1
Plasmodium falciparum	heat shock protein 90	0.0045	0.0465	0.0895
Loa Loa (eye worm)	endoplasmin	0.0045	0.0465	0.0465
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0143	0.3458	0.3748
Loa Loa (eye worm)	TAR-binding protein	0.0189	0.4885	0.4885
Leishmania major	heat shock protein 83-1	0.0045	0.0465	0.3452
Schistosoma mansoni	heat shock protein	0.0045	0.0465	0.0504
Brugia malayi	isocitrate dehydrogenase	0.0063	0.1003	0.1003
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0045	0.0465	1
Echinococcus granulosus	heat shock protein 90	0.0045	0.0465	0.0504
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0265	0.1966
Echinococcus multilocularis	geminin	0.0331	0.9226	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0074	0.1347	1
Brugia malayi	TAR-binding protein	0.0189	0.4885	0.4885
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.1003	0.7445
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0039	0.0265	0.0287
Brugia malayi	hypothetical protein	0.0048	0.0543	0.0543
Trypanosoma brucei	heat shock protein 90, putative	0.0045	0.0465	0.3452
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452
Schistosoma mansoni	transcription factor LCR-F1	0.0143	0.3458	0.3748
Echinococcus multilocularis	heat shock protein 90	0.0039	0.0265	0.0287
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0042	0.038	0.5
Echinococcus granulosus	heat shock protein 90	0.0039	0.0265	0.0287
Schistosoma mansoni	hypothetical protein	0.0331	0.9226	1
Schistosoma mansoni	tar DNA-binding protein	0.0189	0.4885	0.5295
Plasmodium vivax	ataxin-2 like protein, putative	0.0074	0.1347	0.3111
Trichomonas vaginalis	heat shock protein, putative	0.0042	0.038	0.776
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.1003	0.1087
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.1347	0.2973
Echinococcus granulosus	tar DNA binding protein	0.0189	0.4885	0.5295
Trypanosoma brucei	Heat shock protein 83, putative	0.0045	0.0465	0.3452
Trypanosoma brucei	heat shock protein, putative	0.0045	0.0465	0.3452

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 75 mg kg-1	Protection of mice infected with MRSA-32 cell suspension after oral administration of compound	ChEMBL.	16078842
ED50 (functional)	> 75 mg kg-1	Protection of mice infected with MRSA-32 cell suspension after oral administration of compound	ChEMBL.	16078842
MIC (functional)	= 0.12 mg ml-1	Minimum inhibitory concentration against methicillin susceptible Staphylococcus aureus after estarase action in rat serum	ChEMBL.	16078842
MIC (functional)	= 0.5 mg ml-1	Minimum inhibitory concentration against methicillin susceptible Staphylococcus aureus before estarase action in rat serum	ChEMBL.	16078842

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: CHEMBL450939
PubChem: 11182091

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 333055