TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.392 | Formula: C25H15F3N2O6
H donors: 3 H acceptors: 6 LogP: 4.74 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nccc(c1)C(F)(F)F)Nc1cc2ccccc2cc1Oc1ccc(c(c1)C(=O)O)C(=O)O
InChi: 1S/C25H15F3N2O6/c26-25(27,28)15-7-8-29-20(11-15)22(31)30-19-9-13-3-1-2-4-14(13)10-21(19)36-16-5-6-17(23(32)33)18(12-16)24(34)35/h1-12H,(H,30,31)(H,32,33)(H,34,35)
InChiKey: WJQLBXAOKBDLKS-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
Onchocerca volvulus	Glycogen phosphorylase homolog	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Neospora caninum	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
Giardia lamblia	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
Candida albicans	glycogen phosphorylase	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
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	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	Glycosyl transferase family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Brugia malayi	carbohydrate 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
Loa Loa (eye worm)	glycogen 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
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
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
Candida albicans	hypothetical protein	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 parvum	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 japonicum	Glycogen phosphorylase, brain form, putative	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

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
Echinococcus multilocularis	lamin	0.0028	0.0187	0.018
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0187	0.0597
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0975	0.2684
Entamoeba histolytica	glycogen phosphorylase, putative	0.0261	0.3124	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0873	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.0975	0.3122
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0873	0.2793
Echinococcus multilocularis	musashi	0.0028	0.0187	0.018
Echinococcus multilocularis	lamin dm0	0.0028	0.0187	0.018
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0315	0.1783
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0315	0.0438
Onchocerca volvulus	Huntingtin homolog	0.0126	0.1421	0.4203
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0187	0.0522
Echinococcus granulosus	Glycosyl transferase family 35	0.0261	0.3124	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0187	0.0578
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0975	0.0969
Entamoeba histolytica	glycogen phosphorylase, putative	0.0113	0.1259	0.3359
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0315	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.0873	1
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0113	0.1259	1
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0315	0.0991
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0873	0.5905
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0315	0.0309
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0082	0.0873	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.0516	0.051
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0006	0.002
Loa Loa (eye worm)	hypothetical protein	0.0027	0.018	0.0577
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0315	0.5
Chlamydia trachomatis	glycogen phosphorylase	0.0261	0.3124	1
Schistosoma mansoni	glycogen phosphorylase	0.0113	0.1259	0.365
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0315	0.0438
Loa Loa (eye worm)	glycogen phosphorylase	0.0261	0.3124	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0975	0.3107
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0975	0.0969
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.0975	0.3066
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0873	1
Brugia malayi	Inositol-1	0.0038	0.0315	0.0938
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0261	0.3124	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.1381	0.442
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0873	1
Onchocerca volvulus	Huntingtin homolog	0.0126	0.1421	0.4203
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	0.0873	0.2778
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0873	0.5905
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.1381	0.442
Schistosoma mansoni	glycogen phosphorylase	0.0261	0.3124	1
Brugia malayi	carbohydrate phosphorylase	0.0261	0.3124	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1421	0.4549
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.0516	0.2524
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0975	0.2684
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0113	0.1259	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0082	0.0873	0.2335
Giardia lamblia	Glycogen phosphorylase	0.0261	0.3124	0.5
Schistosoma mansoni	glycogen phosphorylase	0.0261	0.3124	1
Echinococcus multilocularis	glycogen phosphorylase	0.0261	0.3124	0.312
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0261	0.3124	1
Echinococcus granulosus	glycogen phosphorylase	0.0261	0.3124	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0261	0.3124	1
Brugia malayi	MH2 domain containing protein	0.0122	0.1381	0.4375
Echinococcus multilocularis	glycogen phosphorylase	0.0261	0.3124	0.312
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0025	0.008
Echinococcus granulosus	lamin dm0	0.0028	0.0187	0.0578
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0054	0.0516	0.4744
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0975	0.3107
Brugia malayi	hypothetical protein	0.0126	0.1421	0.4505
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0315	0.5
Echinococcus granulosus	glycogen phosphorylase	0.0261	0.3124	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0187	0.0597
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0261	0.3124	0.312
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0975	0.2684
Entamoeba histolytica	glycogenphosphorylase, putative	0.0113	0.1259	0.3359
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.0516	0.1635
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.0516	0.2524
Brugia malayi	intermediate filament protein	0.0028	0.0187	0.0522
Entamoeba histolytica	glycogen phosphorylase, putative	0.0113	0.1259	0.3359
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0082	0.0873	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1421	0.4549
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	0.0873	1
Echinococcus granulosus	lamin	0.0028	0.0187	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0187	0.0597
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	0.0873	0.0867
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0261	0.3124	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0315	0.5
Loa Loa (eye worm)	inositol-1	0.0038	0.0315	0.101
Brugia malayi	Probable ClpP-like protease	0.0082	0.0873	0.2735
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0265	0.1045

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 nM	Inhibitory activity against HLGP(human liver glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 12 nM	Inhibitory activity against HLGP(human liver glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 80 nM	Inhibitory activity against HMGP(human muscle glycogen phosphorylase)	ChEMBL.	14592521
IC50 (binding)	= 80 nM	Inhibitory activity against HMGP(human muscle glycogen phosphorylase)	ChEMBL.	14592521
Ratio (binding)	= 7	Ratio of HMGP to that of HLGP was determined	ChEMBL.	14592521
Ratio (binding)	= 7	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: CHEMBL337224

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 230722