TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.377 | Formula: C17H20N6O6
H donors: 5 H acceptors: 6 LogP: 3.41 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)Nc1cc(N[C@H](/C(=N/O)/c2ccc(cc2)O)C)c(c(n1)N)[N+](=O)[O-]
InChi: 1S/C17H20N6O6/c1-3-29-17(25)21-13-8-12(15(23(27)28)16(18)20-13)19-9(2)14(22-26)10-4-6-11(24)7-5-10/h4-9,24,26H,3H2,1-2H3,(H4,18,19,20,21,25)/b22-14-/t9-/m0/s1
InChiKey: XWXAKADCXVOGRB-RYHXONBMSA-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
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.063	0.0631	0.1594
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Loa Loa (eye worm)	peptidase family M13 containing protein	0.1326	0.2144	0.2646
Echinococcus granulosus	endothelin converting enzyme 1	0.1794	0.3162	0.3106
Onchocerca volvulus		0.1715	0.2989	0.3534
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.1794	0.3162	0.8315
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.1264	0.2009	0.2461
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0574	0.0511	0.0432
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Onchocerca volvulus		0.1334	0.2161	0.1903
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.494	1	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0905	0.123	0.31
Brugia malayi	Hemopexin family protein	0.1715	0.2989	0.3804
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Schistosoma mansoni	hypothetical protein	0.1715	0.2989	0.7849
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536
Loa Loa (eye worm)	hypothetical protein	0.1326	0.2144	0.2646
Loa Loa (eye worm)	hypothetical protein	0.1334	0.2161	0.2669
Schistosoma mansoni	endothelin-converting enzyme-related	0.0437	0.0213	0.0353
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0574	0.0511	0.0432
Mycobacterium ulcerans	hydrolase	0.1144	0.175	0.4418
Schistosoma mansoni	endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase)	0.0437	0.0213	0.0353
Loa Loa (eye worm)	matrixin family protein	0.2478	0.4648	0.6075
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0574	0.0511	0.0408
Toxoplasma gondii	peptidase family M13 protein	0.1794	0.3162	0.5
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0905	0.123	0.31
Loa Loa (eye worm)	peptidase family M13 containing protein	0.1326	0.2144	0.2646
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0786	0.0971	1
Trichomonas vaginalis	conserved hypothetical protein	0.0786	0.0971	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0468	0.028	0.0536
Brugia malayi	Matrixin family protein	0.1334	0.2161	0.2669
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0535	0.0426	0.0346
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Mycobacterium leprae	probable zinc metalloprotease	0.1794	0.3162	1
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Trypanosoma cruzi	GAF domain/TIP41-like family, putative	0.0409	0.0152	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.1794	0.3162	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Loa Loa (eye worm)	hypothetical protein	0.0456	0.0253	0.0056
Brugia malayi	Matrixin family protein	0.1334	0.2161	0.2669
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.086	0.1132	0.2834
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0437	0.0213	0.0353
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536
Loa Loa (eye worm)	hypothetical protein	0.1326	0.2144	0.2646
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0905	0.123	0.31
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0437	0.0213	0.0353
Trypanosoma brucei	GAF domain/TIP41-like family, putative	0.0409	0.0152	1
Loa Loa (eye worm)	matrix metalloproteinase	0.1334	0.2161	0.2669
Loa Loa (eye worm)	hypothetical protein	0.1326	0.2144	0.2646
Onchocerca volvulus	Matrix metalloproteinase homolog	0.2478	0.4648	0.68
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0786	0.0971	1
Loa Loa (eye worm)	hypothetical protein	0.1334	0.2161	0.2669
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0437	0.0213	0.0353
Loa Loa (eye worm)	hypothetical protein	0.0889	0.1195	0.1345
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0535	0.0426	0.0346
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536
Loa Loa (eye worm)	hypothetical protein	0.1326	0.2144	0.2646
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Brugia malayi	Matrixin family protein	0.3796	0.7513	1
Brugia malayi	Matrixin family protein	0.1334	0.2161	0.2669
Trypanosoma cruzi	GAF domain/TIP41-like family, putative	0.0409	0.0152	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.1412	0.2331	0.2901
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0786	0.0971	1
Onchocerca volvulus	Matrilysin homolog	0.3226	0.6273	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.2081	0.3786	1
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0905	0.123	0.31
Loa Loa (eye worm)	matrixin family protein	0.3796	0.7513	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0527	0.0409	0.4212
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1144	0.175	0.5308
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Mycobacterium ulcerans	zinc metalloprotease	0.1794	0.3162	1
Loa Loa (eye worm)	hypothetical protein	0.1794	0.3162	0.404
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Echinococcus multilocularis	endothelin converting enzyme 1	0.1794	0.3162	0.3106
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Brugia malayi	Angiotensin-converting enzyme family protein	0.1412	0.2331	0.2901
Loa Loa (eye worm)	hypothetical protein	0.2081	0.3786	0.4895
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.1794	0.3162	0.404
Loa Loa (eye worm)	hypothetical protein	0.1144	0.175	0.2105
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0377	0.0082	0.0844
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1144	0.175	0.2105
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Onchocerca volvulus	Matrilysin homolog	0.1334	0.2161	0.1903
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0437	0.0213	0.0353
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0905	0.123	0.31
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0527	0.0409	0.4212
Loa Loa (eye worm)	hypothetical protein	0.1264	0.2009	0.2461
Brugia malayi	Matrixin family protein	0.1334	0.2161	0.2669
Schistosoma mansoni	neprilysin	0.0468	0.028	0.0536
Leishmania major	hypothetical protein, conserved	0.0409	0.0152	1
Brugia malayi	Peptidase family M13 containing protein	0.1794	0.3162	0.404
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.1264	0.2009	0.5203
Loa Loa (eye worm)	hypothetical protein	0.1357	0.2212	0.2739
Loa Loa (eye worm)	hypothetical protein	0.1794	0.3162	0.404
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0377	0.0082	0.0844
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0377	0.0082	0.0844
Loa Loa (eye worm)	hypothetical protein	0.1794	0.3162	0.404
Schistosoma mansoni	hypothetical protein	0.0468	0.028	0.0536

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.7 uM	Concentration required to inhibit proliferation of cultured lymphoid leukemia L1210 cells to 50% growth over 48 hours	ChEMBL.	1433180
IC50 (functional)	= 6.7 uM	Concentration required to inhibit proliferation of cultured lymphoid leukemia L1210 cells to 50% growth over 48 hours	ChEMBL.	1433180
ILS (functional)	= 90 %	Compound was evaluated for antitumor activity against mice implanted with lymphatic leukemia P388 cells (10e6 tumor cells) after intraperitoneal administration of 2 mg/kg per injection (1-5 days)	ChEMBL.	1433180
ILS (functional)	= 90 %	Compound was evaluated for antitumor activity against mice implanted with lymphatic leukemia P388 cells (10e6 tumor cells) after intraperitoneal administration of 2 mg/kg per injection (1-5 days)	ChEMBL.	1433180

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	1433180

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 212800