TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 372.292 | Formula: C15H12N6O6
H donors: 1 H acceptors: 7 LogP: 1.48 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(o1)[N+](=O)[O-])NCc1nnn(c1)Cc1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C15H12N6O6/c22-15(13-5-6-14(27-13)21(25)26)16-7-11-9-19(18-17-11)8-10-1-3-12(4-2-10)20(23)24/h1-6,9H,7-8H2,(H,16,22)
InChiKey: VWUYCXMABWTYNT-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
Trichomonas vaginalis	fk506-binding protein, putative	0.0118	0.4686	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0118	0.4686	1
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0016	0.0414	0.5
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0118	0.4686	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0027	0.0889	0.0592
Brugia malayi	RhoGEF domain containing protein	0.0027	0.0855	0.0549
Schistosoma mansoni	unc-13 (munc13)	0.0032	0.1088	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Brugia malayi	RhoGAP domain containing protein	0.0027	0.0855	0.0549
Echinococcus granulosus	Rac GTPase activating protein 1	0.0027	0.0855	0.046
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0027	0.0855	0.046
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0027	0.0855	0.046
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0032	0.1088	0.0703
Echinococcus granulosus	protein kinase c epsilon type	0.007	0.2676	0.236
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0118	0.4686	0.5318
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0118	0.4686	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Schistosoma mansoni	serine/threonine protein kinase	0.0244	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0118	0.4686	1
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0016	0.0414	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0038	0.132	0.0945
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0038	0.132	0.1167
Toxoplasma gondii	AGC kinase	0.0038	0.132	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0027	0.0889	0.0612
Echinococcus multilocularis	fk506 binding protein	0.0118	0.4686	0.4456
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0027	0.0855	0.0568
Echinococcus granulosus	N chimaerin	0.0027	0.0855	0.046
Toxoplasma gondii	diacylglycerol kinase, putative	0.0027	0.0855	0.4867
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0027	0.0855	0.0568
Onchocerca volvulus		0.0032	0.1088	1
Entamoeba histolytica	protein kinase, putative	0.0038	0.132	0.2764
Loa Loa (eye worm)	hypothetical protein	0.0038	0.132	0.1167
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0038	0.132	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Onchocerca volvulus		0.0027	0.0855	0.6541
Schistosoma mansoni	vav2	0.0027	0.0855	0.046
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Schistosoma mansoni	unc-13 (munc13)	0.0032	0.1088	0.0703
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0118	0.47	0.5335
Brugia malayi	RhoGAP domain containing protein	0.0027	0.0855	0.0549
Echinococcus granulosus	RNA directed DNA polymerase	0.0174	0.7056	0.6929
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0027	0.0855	0.0568
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0118	0.4686	1
Echinococcus granulosus	protein kinase C gamma type	0.0217	0.8877	0.8829
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0118	0.4686	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.012	0.4777	1
Echinococcus multilocularis	N chimaerin	0.0027	0.0855	0.046
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0889	0.0496
Brugia malayi	Ras association domain family 1 isoform A	0.0027	0.0855	0.0549
Loa Loa (eye worm)	raf kinase	0.0027	0.0855	0.0568
Loa Loa (eye worm)	FKBP5 protein	0.0118	0.4686	0.5501
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.132	0.0945
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0038	0.132	0.0945
Echinococcus multilocularis	protein kinase c eta type	0.0027	0.0855	0.046
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Brugia malayi	Variant SH3 domain containing protein	0.0027	0.0855	0.0549
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0016	0.0414	0.5
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.012	0.4777	0.4551
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0016	0.0414	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0118	0.4686	0.5501
Brugia malayi	diacylglycerol kinase	0.0027	0.0855	0.0549
Schistosoma mansoni	serine/threonine protein kinase	0.0244	1	1
Brugia malayi	Protein kinase domain containing protein	0.0027	0.0889	0.0592
Brugia malayi	Protein kinase domain containing protein	0.0038	0.132	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Onchocerca volvulus		0.0017	0.0428	0.0208
Entamoeba histolytica	diacylglycerol kinase, putative	0.0027	0.0855	0.179
Entamoeba histolytica	protein kinase, putative	0.0038	0.132	0.2764
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Echinococcus granulosus	serine:threonine protein kinase N2	0.0038	0.132	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0032	0.1088	0.0868
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0174	0.7056	0.6929
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0118	0.4686	1
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Schistosoma mansoni	protein kinase C	0.0032	0.1088	0.0703
Brugia malayi	protein kinase C3,putative	0.0027	0.0889	0.0592
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0118	0.4686	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0027	0.0889	0.0612
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0118	0.4686	1
Schistosoma mansoni	atypical protein kinase C	0.0064	0.2443	0.2116
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.007	0.2676	0.2913
Echinococcus granulosus	raf serine:threonine protein kinase	0.0027	0.0855	0.046
Brugia malayi	Protein kinase c protein 2	0.0207	0.8446	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0038	0.132	0.0945
Entamoeba histolytica	protein kinase, putative	0.0038	0.132	0.2764
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0027	0.0855	0.046
Schistosoma mansoni	immunophilin	0.012	0.4777	0.4551
Brugia malayi	Pleckstrin Homology Domain	0.0027	0.0855	0.0549
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0038	0.132	0.0945
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0032	0.1088	0.0703
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0038	0.132	0.1167
Leishmania major	fk506-binding protein 1-like protein	0.0118	0.4686	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0889	0.0496
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0038	0.132	0.1167
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Schistosoma mansoni	protein kinase C mu	0.0027	0.0889	0.0496
Echinococcus granulosus	protein kinase c eta type	0.0027	0.0855	0.046
Echinococcus multilocularis	unc 13 (munc13)	0.0032	0.1088	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0018	0.0506	0.0095
Entamoeba histolytica	diacylglycerol kinase, putative	0.0027	0.0855	0.179
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0038	0.132	0.1167
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.132	0.0945
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0855	0.0568
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0118	0.4686	1
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0038	0.132	0.1167
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0027	0.0855	0.046
Brugia malayi	C1-like domain containing protein	0.0027	0.0889	0.0592
Leishmania major	peptidylprolyl isomerase-like protein	0.0118	0.4686	1
Schistosoma mansoni	hypothetical protein	0.0027	0.0855	0.046
Entamoeba histolytica	protein kinase, putative	0.0038	0.132	0.2764
Echinococcus granulosus	protein kinase c iota type	0.0064	0.2443	0.2116
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0038	0.132	0.2121
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0037	0.1286	0.2041
Schistosoma mansoni	diacylglycerol kinase theta	0.0027	0.0855	0.046
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0118	0.4686	1
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.132	0.0945
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0104	0.4095	0.384
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0038	0.132	0.0945
Brugia malayi	p70 ribosomal S6 kinase beta	0.0038	0.132	0.1128
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0038	0.132	0.0945
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0038	0.132	0.1167
Schistosoma mansoni	immunophilin	0.0104	0.4095	0.384
Echinococcus multilocularis	serine threonine protein kinase	0.0217	0.8877	0.8829
Loa Loa (eye worm)	hypothetical protein	0.0174	0.7056	0.8554
Echinococcus multilocularis	protein kinase c epsilon type	0.007	0.2676	0.236
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0118	0.4686	1
Schistosoma mansoni	protein kinase C mu	0.0027	0.0855	0.046
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0027	0.0889	0.0496
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0855	0.046
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.018	0.7324	0.8899
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0038	0.132	0.1167
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0027	0.0855	0.046
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0016	0.0414	0.0867
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0118	0.4686	0.4456
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0118	0.4686	1
Entamoeba histolytica	hypothetical protein	0.0027	0.0855	0.179
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0027	0.0855	0.046
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0104	0.4095	0.384
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.2676	0.236
Schistosoma mansoni	diacylglycerol kinase theta	0.0027	0.0855	0.046
Echinococcus granulosus	myotubularin protein 13	0.0027	0.0855	0.046
Echinococcus multilocularis	myotubularin protein 13	0.0027	0.0855	0.046
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.012	0.4777	1
Echinococcus granulosus	unc 13 munc13	0.0032	0.1088	0.0703
Onchocerca volvulus		0.0027	0.0855	0.6541
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.132	0.0945
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0118	0.4686	0.4456
Echinococcus multilocularis	RNA directed DNA polymerase	0.0174	0.7056	0.6929
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0016	0.0414	0.0867
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0038	0.132	0.0945
Echinococcus granulosus	NDR protein kinase	0.0038	0.132	0.0945
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0118	0.4686	1
Loa Loa (eye worm)	hypothetical protein	0.02	0.8179	1
Trichomonas vaginalis	immunophilin, putative	0.0118	0.4686	1
Echinococcus multilocularis	protein kinase c iota type	0.0064	0.2443	0.2116
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0027	0.0855	0.0568
Schistosoma mansoni	rac gtpase activating protein	0.0027	0.0855	0.046
Brugia malayi	protein kinase C II.	0.007	0.2676	0.2816
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0038	0.132	0.0945
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0244	1	1
Schistosoma mansoni	serine/threonine kinase	0.0038	0.132	0.0945
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0027	0.0889	0.0496
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0016	0.0414	0.5
Brugia malayi	Hr1 repeat family protein	0.0038	0.132	0.1128
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.012	0.4777	0.4551
Echinococcus granulosus	Diacylglycerol kinase theta	0.0027	0.0855	0.046
Trichomonas vaginalis	AGC family protein kinase	0.0038	0.132	0.2121
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0027	0.0855	0.046
Loa Loa (eye worm)	hypothetical protein	0.0102	0.4018	0.4641
Brugia malayi	Protein kinase domain containing protein	0.0038	0.132	0.1128
Brugia malayi	Protein kinase domain containing protein	0.0038	0.132	0.1128
Brugia malayi	diacylglycerol kinase	0.0027	0.0855	0.0549
Schistosoma mansoni	immunophilin	0.012	0.4777	0.4551

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antimicrobial activity against Candida albicans MTCC 3017 at 150 ug/ml after 24 hrs by well diffusion method	ChEMBL.	24206766
IC50 (ADMET)	= 213 uM	Cytotoxicity against human MRC5 cells	ChEMBL.	24206766
MIC (functional)		Antimicrobial activity against Candida albicans MTCC 3017 after 24 hrs by well diffusion method	ChEMBL.	24206766
MIC (functional)	= 8 ug ml-1	Antimicrobial activity against Mycobacterium tuberculosis H37Rv after 3 weeks by broth dilution method	ChEMBL.	24206766
MIC (functional)	> 150 ug ml-1	Antimicrobial activity against Escherichia coli MTCC 739 after 24 hrs by well diffusion method	ChEMBL.	24206766

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: CHEMBL3093116

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 1826206