TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.476 | Formula: C24H25F6N5O5
H donors: 3 H acceptors: 7 LogP: 0 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cn1ncc(c1)CNC1CCc2c(C1)ccc(=O)n2Cc1cccnc1
InChi: 1S/C20H23N5O.2C2HF3O2/c1-24-13-16(12-23-24)11-22-18-5-6-19-17(9-18)4-7-20(26)25(19)14-15-3-2-8-21-10-15;2*3-2(4,5)1(6)7/h2-4,7-8,10,12-13,18,22H,5-6,9,11,14H2,1H3;2*(H,6,7)
InChiKey: BBKZQPIRAQANTF-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

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
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Loa Loa (eye worm)	transcription factor SMAD2	0.0102	0.0546	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.004	0.0142	0.172
Trichomonas vaginalis	C-MYB, putative	0.0036	0.0113	0.9455
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1545	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0019	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.0142	0.5
Brugia malayi	Thioredoxin reductase	0.004	0.0142	0.2603
Onchocerca volvulus	Peroxidasin homolog	0.0019	0	0.5
Toxoplasma gondii	thioredoxin reductase	0.004	0.0142	0.0208
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.0094	0.3199
Trichomonas vaginalis	pc-MYB2, putative	0.0036	0.0113	0.9455
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0033	0.0094	0.043
Mycobacterium tuberculosis	Probable reductase	0.0092	0.0482	0.055
Onchocerca volvulus		0.0019	0	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.0094	0.3199
Echinococcus granulosus	thioredoxin glutathione reductase	0.004	0.0142	0.172
Onchocerca volvulus	Peroxidase homolog	0.0019	0	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0055	0.0236	1
Toxoplasma gondii	Myb family DNA-binding domain-containing protein	0.0036	0.0114	0.0102
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Trichomonas vaginalis	pc-MYB2, putative	0.0036	0.0113	0.9455
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0436	0.2731	0.2662
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Trypanosoma cruzi	DNA polymerase eta, putative	0.0055	0.0236	1
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA	0.111	0.7146	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.004	0.0142	0.0069
Echinococcus granulosus	geminin	0.0145	0.0827	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Plasmodium vivax	glutathione reductase, putative	0.004	0.0142	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0033	0.0094	0.1712
Onchocerca volvulus		0.0019	0	0.5
Schistosoma mansoni	DNA polymerase eta	0.0055	0.0236	0.2858
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0036	0.0113	1
Plasmodium falciparum	glutathione reductase	0.004	0.0142	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0033	0.0094	0.1131
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.0094	0.3199
Leishmania major	DNA polymerase kappa, putative	0.0033	0.0094	0.043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Trypanosoma brucei	trypanothione reductase	0.004	0.0142	0.5518
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0036	0.0113	1
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0036	0.0113	1
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1545	1	0.5
Echinococcus multilocularis	geminin	0.0145	0.0827	1
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0036	0.0113	1
Echinococcus multilocularis	dna polymerase kappa	0.0033	0.0094	0.1131
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Loa Loa (eye worm)	glutathione reductase	0.004	0.0142	0.2603
Trichomonas vaginalis	MYB72, putative	0.0036	0.0113	0.9455
Giardia lamblia	Myb 1-like protein	0.0036	0.0114	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Onchocerca volvulus	Chorion peroxidase homolog	0.0019	0	0.5
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0103	0.0549	0.0646
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0103	0.0549	0.0646
Brugia malayi	ImpB/MucB/SamB family protein	0.0033	0.0094	0.1712
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0092	0.0482	0.055
Onchocerca volvulus	Dual oxidase homolog	0.0019	0	0.5
Trypanosoma cruzi	trypanothione reductase, putative	0.004	0.0142	0.3694
Echinococcus granulosus	dna polymerase eta	0.0055	0.0236	0.2858
Brugia malayi	glutathione reductase	0.004	0.0142	0.2603
Trichomonas vaginalis	C-MYB, putative	0.0036	0.0113	0.9455
Trichomonas vaginalis	MYB3r3, putative	0.0036	0.0113	0.9455
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0033	0.0094	0.1131
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0114	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0033	0.0094	0.043
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Brugia malayi	ImpB/MucB/SamB family protein	0.0055	0.0236	0.4325
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0092	0.0482	0.055
Leishmania major	trypanothione reductase	0.004	0.0142	0.3694
Echinococcus multilocularis	dna polymerase eta	0.0055	0.0236	0.2858
Schistosoma mansoni	hypothetical protein	0.0145	0.0827	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0102	0.0546	1
Mycobacterium leprae	PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA	0.111	0.7146	1
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.0142	0.2603
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0033	0.0094	0.043
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0033	0.0094	0.043
Leishmania major	DNA polymerase eta, putative	0.0055	0.0236	1
Brugia malayi	MH2 domain containing protein	0.0102	0.0546	1
Onchocerca volvulus	Peroxidase homolog	0.0019	0	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0103	0.0549	0.0101
Echinococcus granulosus	dna polymerase kappa	0.0033	0.0094	0.1131
Entamoeba histolytica	myb-like DNA-binding domain containing protein	0.0036	0.0113	1
Trypanosoma brucei	unspecified product	0.0033	0.0094	0.3199
Plasmodium falciparum	thioredoxin reductase	0.004	0.0142	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0033	0.0094	0.1131
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0033	0.0094	0.043
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0436	0.2731	0.3375
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0033	0.0094	0.1131
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0114	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1545	1	0.5
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0036	0.0113	0.9455
Mycobacterium tuberculosis	Probable oxidoreductase	0.0103	0.0549	0.0646
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0436	0.2731	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0033	0.0094	0.3199
Onchocerca volvulus		0.0019	0	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0092	0.0482	0.055
Schistosoma mansoni	hypothetical protein	0.0145	0.0827	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0236	0.4325
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0092	0.0482	0.055
Mycobacterium tuberculosis	Probable dehydrogenase	0.0092	0.0482	0.055
Trichomonas vaginalis	MYB, putative	0.0036	0.0114	1

Activities

No activities found for this compound.

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: CHEMBL3503826

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 2075515