TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.403 | Formula: C25H16N2O8
H donors: 3 H acceptors: 7 LogP: 4.42 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1cc2ccccc2cc1Oc1ccc(c(c1)C(=O)O)C(=O)O
InChi: 1S/C25H16N2O8/c28-23(16-6-3-7-17(10-16)27(33)34)26-21-11-14-4-1-2-5-15(14)12-22(21)35-18-8-9-19(24(29)30)20(13-18)25(31)32/h1-13H,(H,26,28)(H,29,30)(H,31,32)
InChiKey: JBBXVIDGJVLZDU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	phosphorylase, glycogen, liver	Starlite/ChEMBL	References
Homo sapiens	phosphorylase, glycogen	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Giardia lamblia	Glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	Glycosyl transferase, family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Onchocerca volvulus	Glycogen phosphorylase homolog	Get druggable targets OG5_126999	All targets in OG5_126999
Neospora caninum	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Brugia malayi	carbohydrate phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Loa Loa (eye worm)	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	Glycogen phosphorylase, brain form, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	Glycosyl transferase family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Chlamydia trachomatis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium hominis	glycogen phosphorylase 1	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium parvum	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999

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
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0076	0.0258
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.1018	0.3307
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0309	0.0165
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0076	0.0664
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0076	0.0664
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0076	0.0664
Schistosoma mansoni	hypothetical protein	0.0043	0.029	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0429	0.1467
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0309	0.0165
Schistosoma mansoni	hypothetical protein	0.0043	0.029	0.0129
Plasmodium vivax	SET domain protein, putative	0.0033	0.017	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0234	0.0065
Brugia malayi	RNA binding protein	0.0066	0.0575	0.1754
Schistosoma mansoni	glycogen phosphorylase	0.0261	0.2925	0.2954
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0113	0.1138	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0113	0.1138	0.3728
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0076	0.0664
Schistosoma mansoni	patched 1	0.0044	0.0309	0.0149
Brugia malayi	hypothetical protein	0.0228	0.2533	0.8622
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0227	0.2519	0.861
Echinococcus multilocularis	expressed conserved protein	0.0097	0.0943	0.0786
Entamoeba histolytica	hypothetical protein	0.0038	0.0234	0.0555
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0261	0.2925	0.2803
Brugia malayi	hypothetical protein	0.0038	0.0234	0.0555
Entamoeba histolytica	glycogen phosphorylase, putative	0.0261	0.2925	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.017	0.0581
Onchocerca volvulus		0.0165	0.1768	0.5937
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0076	0.0664
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0309	0.1057
Brugia malayi	CHE-14 protein	0.0044	0.0309	0.082
Brugia malayi	Pre-SET motif family protein	0.0227	0.2519	0.8573
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0076	0.5
Chlamydia trachomatis	glycogen phosphorylase	0.0261	0.2925	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0147	0.1551	0.1493
Brugia malayi	hypothetical protein	0.0165	0.1768	0.5937
Brugia malayi	Pre-SET motif family protein	0.0033	0.017	0.0331
Echinococcus granulosus	Glycosyl transferase family 35	0.0261	0.2925	0.2965
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0575	0.1754
Echinococcus multilocularis	Niemann Pick C1 protein	0.0147	0.1551	0.1404
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0309	0.1057
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0076	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1018	0.3479
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0575	0.0434
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0575	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0076	0.0258
Entamoeba histolytica	glycogen phosphorylase, putative	0.0113	0.1138	0.3728
Schistosoma mansoni	hypothetical protein	0.0038	0.0234	0.0068
Entamoeba histolytica	hypothetical protein	0.0038	0.0234	0.0555
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0575	0.1967
Entamoeba histolytica	glycogen phosphorylase, putative	0.0261	0.2925	1
Brugia malayi	TAR-binding protein	0.0066	0.0575	0.1754
Schistosoma mansoni	glycogen phosphorylase	0.0113	0.1138	0.1038
Trichomonas vaginalis	set domain proteins, putative	0.0258	0.2898	0.9894
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0261	0.2925	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.017	0.0015
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0076	0.0664
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0575	0.1967
Echinococcus multilocularis	glycogen phosphorylase	0.0261	0.2925	0.2803
Echinococcus granulosus	glycogen phosphorylase	0.0261	0.2925	0.2965
Schistosoma mansoni	hypothetical protein	0.0363	0.4162	0.4279
Echinococcus granulosus	microtubule associated protein 2	0.0805	0.9499	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0076	0.5
Giardia lamblia	Glycogen phosphorylase	0.0261	0.2925	0.5
Echinococcus granulosus	geminin	0.0363	0.4162	0.4288
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0076	0.0664
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0261	0.2925	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0076	0.0664
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0261	0.2925	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0575	0.0434
Onchocerca volvulus		0.0258	0.2898	0.9902
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0076	0.0664
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.1018	0.0863
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0113	0.1138	1
Echinococcus multilocularis	glycogen phosphorylase	0.0261	0.2925	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0165	0.1768	0.6042
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0575	0.0434
Echinococcus granulosus	glycogen phosphorylase	0.0261	0.2925	0.2965
Schistosoma mansoni	microtubule-associated protein tau	0.0805	0.9499	1
Brugia malayi	carbohydrate phosphorylase	0.0261	0.2925	1
Echinococcus multilocularis	geminin	0.0363	0.4162	0.4061
Schistosoma mansoni	hypothetical protein	0.0043	0.029	0.0129
Echinococcus multilocularis	microtubule associated protein 2	0.0805	0.9499	0.949
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0234	0.0068
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0575	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0076	0.0258
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0234	0.0084
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0076	0.0664
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0575	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0228	0.2533	0.8657
Entamoeba histolytica	hypothetical protein	0.0038	0.0234	0.0555
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0076	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.029	0.0129
Entamoeba histolytica	glycogenphosphorylase, putative	0.0113	0.1138	0.3728
Schistosoma mansoni	hypothetical protein	0.0363	0.4162	0.4279
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0575	0.1967
Brugia malayi	sulfakinin receptor protein	0.0228	0.2533	0.8622
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0104	0.1037	0.093
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0575	0.0412
Schistosoma mansoni	glycogen phosphorylase	0.0261	0.2925	0.2954
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0076	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.1018	0.3307
Echinococcus multilocularis	protein dispatched 1	0.005	0.0385	0.0218
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.017	0.5
Echinococcus multilocularis	protein patched	0.0044	0.0309	0.0142
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0	0.5
Echinococcus granulosus	expressed conserved protein	0.0097	0.0943	0.0842
Loa Loa (eye worm)	glycogen phosphorylase	0.0261	0.2925	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0309	0.0142
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.1018	0.0923
Onchocerca volvulus		0.0033	0.017	0.0331
Entamoeba histolytica	hypothetical protein	0.0038	0.0234	0.0555

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 23 nM	Inhibitory activity against HLGP(human liver glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 23 nM	Inhibitory activity against HLGP(human liver glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 140 nM	Inhibitory activity against HMGP(human muscle glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 140 nM	Inhibitory activity against HMGP(human muscle glycogen phosphorylase)	ChEMBL.	14592521
Ratio (binding)	= 6	Ratio of HMGP to that of HLGP was determined	ChEMBL.	14592521
Ratio (binding)	= 6	Ratio of HMGP to that of HLGP was determined	ChEMBL.	14592521

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: CHEMBL442404

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 230499