TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.437 | Formula: C20H16FN5OS
H donors: 2 H acceptors: 4 LogP: 3.93 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)NC(=O)c1cc(Sc2nc(C)cc(n2)C)c(cc1N)F
InChi: 1S/C20H16FN5OS/c1-11-6-12(2)25-20(24-11)28-18-8-15(17(23)9-16(18)21)19(27)26-14-5-3-4-13(7-14)10-22/h3-9H,23H2,1-2H3,(H,26,27)
InChiKey: OCXIRHZYCXZHBH-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

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Glycogen phosphorylase, muscle form	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	glycogen phosphorylase, putative	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
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
Candida albicans	hypothetical protein	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
Echinococcus granulosus	glycogen phosphorylase	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
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	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
Trichomonas vaginalis	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
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], 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
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Glycogen phosphorylase, muscle form	843 aa	840 aa	70.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0969	1
Giardia lamblia	Glycogen phosphorylase	0.013	0.4716	0.5
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.4716	1
Toxoplasma gondii	ABC1 family protein	0.004	0.0969	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0969	0.1338
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0406	0.086
Schistosoma mansoni	hypothetical protein	0.0037	0.082	0.1132
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.4716	1
Brugia malayi	beta-lactamase	0.004	0.0969	0.2055
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0406	0.086
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0969	0.0897
Mycobacterium tuberculosis	Conserved protein	0.004	0.0969	0.0897
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0406	0.1858
Chlamydia trachomatis	glycogen phosphorylase	0.013	0.4716	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0096	0.3298	0.3244
Loa Loa (eye worm)	hypothetical protein	0.002	0.0124	0.0264
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.4716	1
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0968	0.1337
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0096	0.3298	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0406	0.086
Loa Loa (eye worm)	hypothetical protein	0.002	0.0124	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1527	0.3237
Onchocerca volvulus		0.004	0.0969	0.1308
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0406	0.0329
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0969	0.0897
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0968	0.1337
Leishmania major	trypanothione reductase	0.0038	0.0873	0.8285
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Mycobacterium ulcerans	hypothetical protein	0.004	0.0969	0.5582
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0873	0.185
Entamoeba histolytica	hypothetical protein	0.004	0.0968	0.1305
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.1638	0.2859
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0056	0.1638	1
Brugia malayi	carbohydrate phosphorylase	0.013	0.4716	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Schistosoma mansoni	glycogen phosphorylase	0.013	0.4716	0.6512
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0406	0.086
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0969	0.2055
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0056	0.1638	0.1571
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0096	0.3298	0.3244
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Echinococcus granulosus	glycogen phosphorylase	0.013	0.4716	0.6512
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.0873	0.8856
Echinococcus granulosus	geminin	0.0191	0.7242	1
Echinococcus granulosus	Glycosyl transferase family 35	0.013	0.4716	0.6512
Brugia malayi	glutathione reductase	0.0038	0.0873	0.185
Brugia malayi	beta-lactamase family protein	0.004	0.0969	0.2055
Mycobacterium ulcerans	beta-lactamase	0.004	0.0969	0.5582
Brugia malayi	beta-lactamase family protein	0.004	0.0969	0.2055
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0968	0.1337
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0406	0.0329
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0969	1
Onchocerca volvulus		0.004	0.0969	0.1308
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.082	0.1739
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.4716	0.6512
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0969	0.0897
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0969	0.5582
Loa Loa (eye worm)	glycogen phosphorylase	0.013	0.4716	1
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0873	0.185
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0969	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0087	0.2896	0.2839
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0873	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0894	0.1234
Mycobacterium tuberculosis	Probable dehydrogenase	0.0087	0.2896	0.2839
Brugia malayi	hypothetical protein	0.004	0.0968	0.2053
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0406	0.086
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0406	0.1858
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0087	0.2896	0.2839
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0087	0.2896	0.2839
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0406	0.1858
Onchocerca volvulus		0.004	0.0969	0.1308
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1527	0.3237
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1527	0.3237
Mycobacterium tuberculosis	Conserved protein	0.004	0.0969	0.0897
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0969	0.0897
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0969	0.5582
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0969	1
Plasmodium vivax	glutathione reductase, putative	0.0038	0.0873	0.8856
Loa Loa (eye worm)	hypothetical protein	0.002	0.0124	0.0264
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0894	0.1234
Entamoeba histolytica	hypothetical protein	0.004	0.0968	0.1305
Leishmania major	hypothetical protein, conserved	0.004	0.0969	1
Plasmodium falciparum	glutathione reductase	0.0038	0.0873	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0969	0.0897
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0406	0.086
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.4716	0.6512
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0969	0.0897
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1527	0.3237
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0406	0.1858
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0124	0.0046
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0969	0.0897
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0969	0.1338
Onchocerca volvulus	Glycogen phosphorylase homolog	0.013	0.4716	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.1638	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0037	0.082	0.1739
Mycobacterium tuberculosis	Probable reductase	0.0087	0.2896	0.2839
Entamoeba histolytica	hypothetical protein	0.004	0.0968	0.1305
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0969	0.1949
Echinococcus multilocularis	geminin	0.0191	0.7242	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0969	0.1338
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0969	0.2055
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0096	0.3298	0.3244
Schistosoma mansoni	hypothetical protein	0.0191	0.7242	1
Schistosoma mansoni	glycogen phosphorylase	0.013	0.4716	0.6512
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0406	0.1858
Loa Loa (eye worm)	hypothetical protein	0.002	0.0124	0.0264
Schistosoma mansoni	glycogen phosphorylase	0.0056	0.1638	0.2262
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.0873	0.08
Entamoeba histolytica	hypothetical protein	0.004	0.0968	0.1305
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0087	0.2896	0.861
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0406	0.1858
Brugia malayi	Thioredoxin reductase	0.0038	0.0873	0.185
Echinococcus granulosus	glycogen phosphorylase	0.013	0.4716	0.6512
Schistosoma mansoni	hypothetical protein	0.0191	0.7242	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.013	0.4716	0.6512
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0969	0.1338
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.4716	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0406	0.1858
Mycobacterium tuberculosis	Conserved protein	0.004	0.0969	0.0897
Loa Loa (eye worm)	beta-lactamase	0.004	0.0969	0.2055
Loa Loa (eye worm)	hypothetical protein	0.004	0.0969	0.2055
Loa Loa (eye worm)	hypothetical protein	0.002	0.0124	0.0264
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0087	0.2896	0.2839
Entamoeba histolytica	glycogenphosphorylase, putative	0.0056	0.1638	0.2859
Mycobacterium leprae	Probable lipase LipE	0.004	0.0969	0.1949
Mycobacterium ulcerans	lipase LipD	0.004	0.0969	0.5582
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0406	0.1858
Schistosoma mansoni	hypothetical protein	0.004	0.0968	0.1337

Activities

Activity type	Activity value	Assay description	Source	Reference
FC (binding)	= 1.01	Activation of human glucokinase expressed in Escherichia coli BL21(DE3) at 10 uM by G6PDH-coupled spectrometry relative to untreated control	ChEMBL.	19758809
IC50 (binding)	= 19.3 uM	Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release	ChEMBL.	19758809

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: CHEMBL595970

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 1092619