TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.409 | Formula: C21H20F3N5O6
H donors: 3 H acceptors: 5 LogP: 1.45 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: FC(CNC(=O)c1noc2c1cc1CC3(C(=O)NC(=O)NC3=O)[C@@H]3N(c1c2F)C[C@H](O[C@H]3C)C)F
InChi: 1S/C21H20F3N5O6/c1-7-6-29-14-9(3-10-13(17(30)25-5-11(22)23)28-35-15(10)12(14)24)4-21(16(29)8(2)34-7)18(31)26-20(33)27-19(21)32/h3,7-8,11,16H,4-6H2,1-2H3,(H,25,30)(H2,26,27,31,32,33)/t7-,8+,16-/m1/s1
InChiKey: KZVFTFMKZAUXKO-WLOPVIGXSA-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
Escherichia coli	DNA gyrase (type II topoisomerase), subunit A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	Get druggable targets OG5_129568	All targets in OG5_129568
Mycobacterium ulcerans	DNA gyrase subunit A	Get druggable targets OG5_129568	All targets in OG5_129568
Plasmodium yoelii	DNA gyrase subunit a-related	Get druggable targets OG5_129568	All targets in OG5_129568
Neospora caninum	DNA gyrase subunit A, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Chlamydia trachomatis	DNA gyrase subunit A	Get druggable targets OG5_129568	All targets in OG5_129568
Plasmodium knowlesi	DNA gyrase subunit A, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Babesia bovis	DNA gyrase A subunit, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Theileria parva	DNA gyrase subunit A, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Treponema pallidum	DNA gyrase, subunit A (gyrA)	Get druggable targets OG5_129568	All targets in OG5_129568
Toxoplasma gondii	DNA gyrase/topoisomerase IV, A subunit domain-containing protein	Get druggable targets OG5_129568	All targets in OG5_129568
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	Get druggable targets OG5_129568	All targets in OG5_129568
Plasmodium vivax	DNA gyrase subunit A, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Plasmodium falciparum	DNA gyrase subunit A	Get druggable targets OG5_129568	All targets in OG5_129568
Plasmodium berghei	DNA gyrase subunit A, putative	Get druggable targets OG5_129568	All targets in OG5_129568
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	Get druggable targets OG5_129568	All targets in OG5_129568

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 granulosus	serotonin transporter	0.0179	0.0155	1
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0318	0.0303	0.0293
Plasmodium falciparum	thioredoxin reductase	0.0055	0.0023	0.0631
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.024	0.0221	1
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	0.0318	0.0303	0.2435
Toxoplasma gondii	thioredoxin reductase	0.0055	0.0023	0.0711
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.0137	0.0111	0.0107
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0179	0.0155	0.7016
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0039	0.2468
Echinococcus multilocularis	dihydrofolate reductase	0.0052	0.002	0.1205
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0004	0.0117
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0052	0.002	0.001
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0127	0.01	0.009
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0125	0.0097	0.0087
Mycobacterium tuberculosis	Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG	0.0149	0.0123	0.0113
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0179	0.0155	1
Echinococcus granulosus	thymidylate synthase	0.0127	0.01	0.6452
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0055	0.0023	0.0012
Loa Loa (eye worm)	serotonin transporter b	0.0179	0.0155	0.7016
Loa Loa (eye worm)	norepinephrine transporter	0.0179	0.0155	0.7016
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0139	0.0112	0.0102
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.0137	0.0111	0.4992
Onchocerca volvulus		0.0127	0.01	0.3879
Giardia lamblia	Cysteinyl-tRNA synthetase	0.0137	0.0111	1
Loa Loa (eye worm)	glutathione reductase	0.0055	0.0023	0.0978
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	0.7057
Plasmodium falciparum	cysteine--tRNA ligase	0.0137	0.0111	0.3573
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.9414	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0061	0.0029	0.1662
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0037	0.0004	0.0167
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.0334	0.0321	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0139	0.0112	0.0102
Plasmodium vivax	thioredoxin reductase, putative	0.0055	0.0023	0.0711
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0039	0.0035
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.0137	0.0111	0.7115
Onchocerca volvulus		0.0037	0.0004	0.0101
Plasmodium falciparum	DNA gyrase subunit A	0.0318	0.0303	1
Brugia malayi	Thioredoxin reductase	0.0055	0.0023	0.0978
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0879	0.0902	0.0892
Brugia malayi	glutathione reductase	0.0055	0.0023	0.0978
Plasmodium falciparum	cysteine--tRNA ligase	0.0137	0.0111	0.3573
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0334	0.0321	1
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0879	0.0902	0.0898
Echinococcus granulosus	leucyl tRNA synthetase	0.0137	0.0111	0.714
Mycobacterium ulcerans	thymidylate synthase	0.0127	0.01	0.0096
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0179	0.0156	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0179	0.0156	0.5063
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0037	0.0004	0.0167
Loa Loa (eye worm)	thymidylate synthase	0.0127	0.01	0.4504
Plasmodium vivax	cysteine--tRNA ligase, putative	0.0137	0.0111	0.3627
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.9414	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0039	0.0035
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0125	0.0097	0.0087
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0055	0.0023	0.1394
Mycobacterium tuberculosis	Hypothetical protein	0.0061	0.0029	0.0019
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0879	0.0902	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0155	0.7016
Treponema pallidum	undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase	0.0203	0.0181	0.3333
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0127	0.01	0.642
Plasmodium vivax	DNA gyrase subunit A, putative	0.0318	0.0303	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0179	0.0155	1
Echinococcus granulosus	cysteinyl tRNA synthetase	0.0137	0.0111	0.714
Mycobacterium tuberculosis	Probable reductase	0.0125	0.0097	0.0087
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0179	0.0156	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0155	0.7016
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0152	0.0126	0.0116
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0029	0.0999
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0052	0.002	0.001
Plasmodium falciparum	glutathione reductase	0.0055	0.0023	0.0631
Brugia malayi	hypothetical protein	0.0061	0.0029	0.1265
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0139	0.0112	0.0102
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0137	0.0111	0.7115
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.0039	0.1258
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0179	0.0156	0.5105
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0125	0.0097	0.0087
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0001	0.0087
Toxoplasma gondii	DNA gyrase/topoisomerase IV, A subunit domain-containing protein	0.0318	0.0303	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0039	0.2468
Loa Loa (eye worm)	thioredoxin reductase	0.0055	0.0023	0.0978
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.0039	0.0029
Echinococcus granulosus	dihydrofolate reductase	0.0052	0.002	0.1281
Trypanosoma brucei	trypanothione reductase	0.0055	0.0023	0.1246
Echinococcus granulosus	thioredoxin glutathione reductase	0.0055	0.0023	0.1469
Trichomonas vaginalis	set domain proteins, putative	0.0274	0.0256	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0055	0.0023	0.1246
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0125	0.0097	0.0087
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase	0.0203	0.0181	0.0884
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	0.424
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0039	0.2534
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0039	0.2337
Treponema pallidum	sodium- and chloride- dependent transporter	0.0179	0.0155	0.2118
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0039	0.2468
Brugia malayi	dihydrofolate reductase family protein	0.0052	0.002	0.0845
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0039	0.0035
Brugia malayi	Pre-SET motif family protein	0.024	0.0221	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0139	0.0112	0.0102
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0137	0.0111	0.7115
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0037	0.0004	0.0253
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0037	0.0004	0.0085
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0179	0.0156	0.5105
Mycobacterium ulcerans	DNA gyrase subunit A	0.0318	0.0303	0.03
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	0.7057
Brugia malayi	thymidylate synthase	0.0127	0.01	0.4504
Onchocerca volvulus		0.0179	0.0155	0.6041
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0037	0.0004	0.0117
Mycobacterium leprae	ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG	0.0149	0.0123	0.0113
Mycobacterium ulcerans	glycosyltransferase	0.0043	0.001	0.0006
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0125	0.0097	0.0087
Chlamydia trachomatis	UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase	0.0203	0.0181	0.535
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	0.7057
Loa Loa (eye worm)	hypothetical protein	0.0137	0.0111	0.4992
Onchocerca volvulus		0.0137	0.0111	0.4298
Plasmodium vivax	glutathione reductase, putative	0.0055	0.0023	0.0711
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0155	0.7016
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0037	0.0004	0.0085
Onchocerca volvulus		0.0274	0.0256	1
Leishmania major	cysteinyl-tRNA synthetase, putative	0.0137	0.0111	0.7057
Loa Loa (eye worm)	dihydrofolate reductase	0.0052	0.002	0.0845
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0179	0.0155	0.7016
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.0137	0.0111	0.4992
Chlamydia trachomatis	cysteine--tRNA ligase	0.0137	0.0111	0.3026
Chlamydia trachomatis	DNA gyrase subunit A	0.0318	0.0303	0.9426
Mycobacterium leprae	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0879	0.0902	0.0892
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0037	0.0004	0.0167
Leishmania major	trypanothione reductase	0.0055	0.0023	0.1246
Treponema pallidum	DNA gyrase, subunit A (gyrA)	0.0318	0.0303	0.9176
Mycobacterium tuberculosis	Probable dehydrogenase	0.0125	0.0097	0.0087
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0127	0.01	0.009
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.0137	0.0111	0.3627
Echinococcus multilocularis	serotonin transporter	0.0179	0.0155	1
Echinococcus multilocularis	thymidylate synthase	0.0127	0.01	0.642
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0179	0.0156	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0052	0.002	0.0016
Mycobacterium ulcerans	undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase	0.0203	0.0181	0.0177
Brugia malayi	Dihydrofolate reductase	0.0052	0.002	0.0845
Schistosoma mansoni	dihydrofolate reductase	0.0052	0.002	0.1205

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 800 nM	BindingDB_Patents: Fluorescence Polarisation Assay. In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.	ChEMBL.	No reference
IC50 (binding)	= 1600 nM	BindingDB_Patents: Fluorescence Polarisation Assay. In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM.	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1951047