TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 600.551 | Formula: C23H22F6N2O6S2
H donors: 2 H acceptors: 6 LogP: 4.84 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(F)(F)F)c1cccs1)C(=O)NS(=O)(=O)C(F)(F)F)C(=O)O)C
InChi: 1S/C23H22F6N2O6S2/c1-12(2)10-21(20(34)35)11-15(18(32)30-39(36,37)23(27,28)29)17(16-4-3-9-38-16)31(21)19(33)13-5-7-14(8-6-13)22(24,25)26/h3-9,12,15,17H,10-11H2,1-2H3,(H,30,32)(H,34,35)/t15-,17+,21-/m0/s1
InChiKey: IDNMVLWIVDJRTG-XPIZARPCSA-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

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
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1174	0.3351
Plasmodium vivax	thioredoxin reductase, putative	0.0029	0.0874	0.2496
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1174	0.3351
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.1174	0.313
Toxoplasma gondii	thioredoxin reductase	0.0029	0.0874	0.2496
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0674	0.1924
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.1174	0.1174
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1174	1
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0086	0.3503	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0013	0.0113	0.0963
Brugia malayi	beta-lactamase	0.0036	0.1174	0.3351
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1174	0.3351
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.1174	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.001	0	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.1174	0.1174
Brugia malayi	glutathione reductase	0.0029	0.0874	0.2496
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.1174	0.3351
Brugia malayi	DNA topoisomerase I	0.0086	0.3503	1
Echinococcus granulosus	6 phosphofructokinase	0.0013	0.0113	0.0323
Trypanosoma brucei	trypanothione reductase	0.0029	0.0874	0.2496
Schistosoma mansoni	hypothetical protein	0.0011	0.0047	0.0133
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.1174	0.1174
Mycobacterium ulcerans	lipase LipD	0.0036	0.1174	1
Echinococcus multilocularis	6 phosphofructokinase	0.0013	0.0113	0.0323
Brugia malayi	beta-lactamase family protein	0.0036	0.1174	0.3351
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.1174	0.1174
Plasmodium vivax	glutathione reductase, putative	0.0029	0.0874	0.2496
Loa Loa (eye worm)	DNA topoisomerase I	0.0086	0.3503	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0674	0.1924
Leishmania major	DNA topoisomerase IB, large subunit	0.0086	0.3503	1
Entamoeba histolytica	phosphofructokinase, putative	0.0013	0.0113	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1174	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1174	0.1174
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0674	0.1924
Plasmodium falciparum	topoisomerase I	0.0086	0.3503	1
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0013	0.0113	0.0323
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0013	0.0113	0.0323
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0028	0.084	0.2397
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0013	0.0113	0.0963
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0013	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1574	0.4309
Mycobacterium ulcerans	beta-lactamase	0.0036	0.1174	1
Loa Loa (eye worm)	thioredoxin reductase	0.0029	0.0874	0.2245
Echinococcus granulosus	thioredoxin glutathione reductase	0.0029	0.0874	0.2496
Trichomonas vaginalis	phosphofructokinase, putative	0.0013	0.0113	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.1174	0.1174
Leishmania major	trypanothione reductase	0.0029	0.0874	0.2496
Schistosoma mansoni	6-phosphofructokinase	0.0013	0.0113	0.0323
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.1174	0.1174
Loa Loa (eye worm)	glutathione reductase	0.0029	0.0874	0.2245
Brugia malayi	hypothetical protein	0.0025	0.0674	0.1924
Loa Loa (eye worm)	beta-lactamase	0.0036	0.1174	0.313
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0047	0.0133
Entamoeba histolytica	phosphofructokinase, putative	0.0013	0.0113	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0047	0.0133
Onchocerca volvulus		0.0036	0.1174	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.0029	0.0874	0.2496
Trichomonas vaginalis	phosphofructokinase, putative	0.0013	0.0113	0.0963
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0086	0.3503	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1174	1
Leishmania major	hypothetical protein, conserved	0.0025	0.0674	0.1924
Toxoplasma gondii	ABC1 family protein	0.0036	0.1174	0.3351
Trichomonas vaginalis	esterase, putative	0.0036	0.1174	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0674	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0888	0.2287
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.1174	0.3351
Brugia malayi	6-phosphofructokinase	0.0013	0.0113	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.1174	0.1174
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0674	0.1924
Schistosoma mansoni	DNA topoisomerase type I	0.0086	0.3503	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0674	0.1924
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1174	0.3351
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1174	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Loa Loa (eye worm)	hypothetical protein	0.004	0.1393	0.3775
Entamoeba histolytica	phosphofructokinase, putative	0.0013	0.0113	0.5
Trichomonas vaginalis	phosphofructokinase, putative	0.0013	0.0113	0.0963
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.1174	1
Echinococcus granulosus	DNA topoisomerase 1	0.0086	0.3503	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0043	0.1525	0.4354
Brugia malayi	phosphofructokinase	0.0013	0.0113	0.0323
Giardia lamblia	NADH oxidase lateral transfer candidate	0.001	0	0.5
Brugia malayi	Thioredoxin reductase	0.0029	0.0874	0.2496
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.001	0	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.1174	0.3351
Schistosoma mansoni	DNA topoisomerase type I	0.0086	0.3503	1
Schistosoma mansoni	DNA topoisomerase type I	0.0086	0.3503	1
Onchocerca volvulus		0.0036	0.1174	0.5
Plasmodium vivax	topoisomerase I, putative	0.0086	0.3503	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1174	0.1174
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.001	0	0.5
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0029	0.0874	0.0874
Onchocerca volvulus		0.0036	0.1174	0.5
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0013	0.0113	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1174	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0674	0.1655
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1174	0.1174
Mycobacterium ulcerans	6-phosphofructokinase	0.0013	0.0113	0.0963
Brugia malayi	6-phosphofructokinase	0.0013	0.0113	0.0323
Mycobacterium ulcerans	hypothetical protein	0.0036	0.1174	1
Echinococcus multilocularis	DNA topoisomerase 1	0.0086	0.3503	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.1174	0.3351
Brugia malayi	beta-lactamase family protein	0.0036	0.1174	0.3351
Schistosoma mansoni	6-phosphofructokinase	0.0013	0.0113	0.0323
Brugia malayi	hypothetical protein	0.0016	0.0271	0.0773
Leishmania major	ATP-dependent phosphofructokinase	0.0013	0.0113	0.0323
Plasmodium falciparum	glutathione reductase	0.0029	0.0874	0.2496
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.1174	0.3351
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1174	0.313
Toxoplasma gondii	DNA topoisomerase I, putative	0.0086	0.3503	1
Leishmania major	hypothetical protein, conserved	0.0036	0.1174	0.3351
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0029	0.0874	0.2496
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.1174	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0674	0.1924
Plasmodium falciparum	thioredoxin reductase	0.0029	0.0874	0.2496
Mycobacterium leprae	Probable lipase LipE	0.0036	0.1174	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibition of HCV NS5B J4 delta 21 polymerase	ChEMBL.	17270443

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

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 441780