TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.309 | Formula: C12H18N6O5
H donors: 6 H acceptors: 7 LogP: -2.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: OCCNc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@H]([C@H]([C@@H]1O)O)CO
InChi: 1S/C12H18N6O5/c13-9-6-10(17-12(16-9)14-1-2-19)18(4-15-6)11-8(22)7(21)5(3-20)23-11/h4-5,7-8,11,19-22H,1-3H2,(H3,13,14,16,17)/t5?,7-,8-,11?/m0/s1
InChiKey: WFLPUZVECANZHV-RIIHGPLQSA-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 ulcerans	hypothetical protein	0.004	0.0551	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Echinococcus granulosus	tar DNA binding protein	0.007	0.1876	0.1876
Leishmania major	hypothetical protein, conserved	0.0028	0.0028	0.05
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.2977	0.7531
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0551	0.0551
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0771	0.195
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0028	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0028	0.0028
Brugia malayi	beta-lactamase family protein	0.004	0.0551	0.1394
Brugia malayi	RNA binding protein	0.007	0.1876	0.4748
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0053	0.112	0.2834
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0254	0.9957	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.2977	0.2977
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0551	0.4791
Onchocerca volvulus		0.004	0.0551	0.5
Leishmania major	hypothetical protein, conserved	0.004	0.0551	1
Echinococcus granulosus	expressed protein	0.0053	0.112	0.112
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0551	0.1394
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0551	0.5
Leishmania major	basic transcription factor 3a, putative	0.0039	0.0501	0.9084
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1876	0.1876
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.112	1
Echinococcus granulosus	transcription factor btf3	0.0039	0.0501	0.0501
Schistosoma mansoni	transcription factor btf3	0.0039	0.0501	0.0501
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0551	0.0551
Trypanosoma cruzi	transcription factor btf3, putative	0.0039	0.0501	0.9084
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0255	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.112	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.2086	0.2086
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0771	0.195
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0551	1
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0771	0.6801
Toxoplasma gondii	TIM10 family protein, putative	0.0053	0.112	1
Brugia malayi	hypothetical protein	0.0028	0.0028	0.007
Brugia malayi	TAR-binding protein	0.007	0.1876	0.4748
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0028	0.05
Plasmodium falciparum	basic transcription factor 3b, putative	0.0039	0.0501	0.4469
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0028	0.05
Brugia malayi	beta-lactamase family protein	0.004	0.0551	0.1394
Trichomonas vaginalis	esterase, putative	0.004	0.0551	1
Echinococcus multilocularis	expressed protein	0.0053	0.112	0.112
Toxoplasma gondii	NAC domain-containing protein	0.0039	0.0501	0.4469
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.1876	0.1876
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0028	0.0246
Brugia malayi	beta-NAC-like protein	0.0039	0.0501	0.1266
Brugia malayi	hypothetical protein	0.0075	0.2086	0.5278
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0551	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2086	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0551	1
Loa Loa (eye worm)	RNA binding protein	0.007	0.1876	0.1876
Brugia malayi	beta-lactamase	0.004	0.0551	0.1394
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0551	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0028	0.0246
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0551	0.0551
Echinococcus multilocularis	transcription factor btf3	0.0039	0.0501	0.0501
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0771	0.0771
Entamoeba histolytica	hypothetical protein	0.0075	0.2086	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0039	0.0501	0.4329
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0551	1
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0255	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2977	0.2977
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0045	0.0771	0.6879
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0045	0.0771	0.6879
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2977	0.2977
Mycobacterium ulcerans	beta-lactamase	0.004	0.0551	0.5
Brugia malayi	hypothetical protein	0.004	0.058	0.1467
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0771	0.0771
Toxoplasma gondii	ABC1 family protein	0.004	0.0551	0.4919
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1876	0.1876
Onchocerca volvulus		0.004	0.0551	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.2086	0.2086
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2977	0.2977
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.1876	0.4748
Mycobacterium ulcerans	lipase LipD	0.004	0.0551	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2977	0.2977
Entamoeba histolytica	hypothetical protein	0.0075	0.2086	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0039	0.0501	0.9084
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0551	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0039	0.0501	0.9084
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0551	1
Onchocerca volvulus		0.004	0.0551	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0053	0.112	0.112
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0255	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.2977	0.2977
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0551	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0551	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0551	0.0551
Loa Loa (eye worm)	ICD-1 protein	0.0039	0.0501	0.0501
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0053	0.112	0.112
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0551	0.0551
Schistosoma mansoni	hypothetical protein	0.0075	0.2086	0.2086
Entamoeba histolytica	hypothetical protein	0.0075	0.2086	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.2977	0.2977
Brugia malayi	hypothetical protein	0.004	0.058	0.1467
Mycobacterium leprae	Probable lipase LipE	0.004	0.0551	0.5
Loa Loa (eye worm)	beta-lactamase	0.004	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.004	0.0551	0.0551
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0045	0.0771	0.195
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1876	0.1876
Schistosoma mansoni	hypothetical protein	0.0045	0.0771	0.0771
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0028	0.05
Echinococcus multilocularis	tar DNA binding protein	0.007	0.1876	0.1876
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.2977	0.2977
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0053	0.112	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.2086	0.2086
Loa Loa (eye worm)	TAR-binding protein	0.007	0.1876	0.1876
Brugia malayi	hypothetical protein	0.0117	0.3952	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1876	0.1876
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0551	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1876	0.1876

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	NA 0 mM	Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM	ChEMBL.	11063610

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: 319478

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 228807