TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.303 | Formula: C17H12F3N5O4
H donors: 0 H acceptors: 5 LogP: 3.05 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1cn2c(n1)OC[C@H](C2)Oc1ncc(cn1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C17H12F3N5O4/c18-17(19,20)12-3-1-10(2-4-12)11-5-21-15(22-6-11)29-13-7-24-8-14(25(26)27)23-16(24)28-9-13/h1-6,8,13H,7,9H2/t13-/m0/s1
InChiKey: RGYAUGBUFXBDAJ-ZDUSSCGKSA-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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0202	0.0202
Brugia malayi	beta-lactamase family protein	0.0035	0.0139	0.0264
Brugia malayi	Muscleblind-like protein	0.0467	0.266	0.5045
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0338	0.1739
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.0338	0.0641
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0202	0.0238
Trypanosoma brucei	hypothetical protein, conserved	0.0231	0.1281	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0231	0.1281	1
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0183	0.0183
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0139	0.0421
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0139	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0202	0.0238
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Mycobacterium ulcerans	lipase LipD	0.0035	0.0139	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0139	0.0093
Brugia malayi	Pre-SET motif family protein	0.0032	0.0125	0.0237
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0916	0.5273	0.6203
Echinococcus granulosus	peregrin	0.003	0.0114	0.0134
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0052	0.024	0.0456
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0139	0.0093
Schistosoma mansoni	serine/threonine protein kinase	0.0916	0.5273	0.6203
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0338	0.2074
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0125	0.0237
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0202	0.0238
Onchocerca volvulus		0.0035	0.0139	0.097
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0139	0.0421
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0139	0.0421
Toxoplasma gondii	ABC1 family protein	0.0035	0.0139	1
Echinococcus granulosus	citrate lyase subunit beta protein	0.0027	0.0091	0.0107
Onchocerca volvulus		0.0257	0.1434	1
Trichomonas vaginalis	AGC family protein kinase	0.0916	0.5273	1
Brugia malayi	MH2 domain containing protein	0.0125	0.0663	0.1257
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0202	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0467	0.266	0.5045
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0202	0.0384
Giardia lamblia	PHD finger protein 15	0.003	0.0114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0302	0.0574
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0139	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0139	0.0093
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.1234	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0916	0.5273	1
Plasmodium vivax	SET domain protein, putative	0.0032	0.0125	0.4424
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0151	0.0177
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0139	0.0093
Onchocerca volvulus	Alhambra homolog	0.003	0.0114	0.0792
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0169	0.0169
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.0338	0.0641
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0151	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0467	0.266	0.5045
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.027	0.1508	0.286
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.0338	0.2074
Echinococcus granulosus	PHD finger protein rhinoceros	0.003	0.0114	0.0134
Echinococcus multilocularis	PHD finger protein rhinoceros	0.003	0.0114	0.0114
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.0663	0.1257
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0118	0.0139
Echinococcus granulosus	microtubule associated protein 2	0.1469	0.8501	1
Trichomonas vaginalis	AGC family protein kinase	0.0916	0.5273	1
Echinococcus multilocularis	muscleblind protein 1	0.0467	0.266	0.266
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Onchocerca volvulus		0.0035	0.0139	0.097
Echinococcus multilocularis	citrate lyase subunit beta protein	0.0027	0.0091	0.0091
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0139	0.0264
Brugia malayi	Pre-SET motif family protein	0.0226	0.1252	0.2375
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0125	0.0147
Schistosoma mansoni	microtubule-associated protein tau	0.1469	0.8501	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0231	0.1281	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0125	0.0147
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0151	0.0151
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0139	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.027	0.1508	0.286
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0125	0.0125
Brugia malayi	Bromodomain containing protein	0.003	0.0114	0.0215
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0139	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0226	0.1252	0.2375
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0139	0.0164
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0125	0.4424
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.01	0.0517	0.0608
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0139	0.0164
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0139	0.0093
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.0663	0.1257
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0139	0.0421
Echinococcus granulosus	geminin	0.0333	0.1879	0.221
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0169	0.0198
Leishmania major	hypothetical protein, conserved	0.0231	0.1281	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0139	0.0264
Brugia malayi	jmjC domain containing protein	0.01	0.0517	0.0981
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.1508	0.2734
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.1023	0.1798
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0139	0.0421
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0139	0.0421
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0183	0.0215
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0202	0.0238
Echinococcus multilocularis	muscleblind protein	0.0467	0.266	0.266
Onchocerca volvulus		0.0032	0.0125	0.0871
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0001	0.0002
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.01	0.0517	0.0517
Echinococcus multilocularis	microtubule associated protein 2	0.1469	0.8501	0.8501
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0125	0.0147
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0151	0.0286
Loa Loa (eye worm)	hypothetical protein	0.003	0.0114	0.0215
Schistosoma mansoni	hypothetical protein	0.0333	0.1879	0.221
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0151	0.0177
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0139	0.0404
Trichomonas vaginalis	AGC family protein kinase	0.0916	0.5273	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0177	0.0967	0.6746
Leishmania major	hypothetical protein, conserved	0.0035	0.0139	0.0404
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.1023	0.1798
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0139	0.0264
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0916	0.5273	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0139	0.0093
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0114	0.0215
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.0338	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0139	0.0139
Plasmodium falciparum	phd finger protein, putative	0.003	0.0114	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0125	0.0147
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0125	0.0147
Onchocerca volvulus		0.0035	0.0139	0.097
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.0338	0.0338
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0139	0.0164
Schistosoma mansoni	hypothetical protein	0.0333	0.1879	0.221
Echinococcus granulosus	muscleblind protein	0.0467	0.266	0.3129
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0139	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0202	0.0202
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.003	0.0114	0.0134
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0139	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0139	0.0421
Brugia malayi	beta-lactamase	0.0035	0.0139	0.0264
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0202	0.0238
Echinococcus multilocularis	peregrin	0.003	0.0114	0.0114
Brugia malayi	jmjC domain containing protein	0.0037	0.0151	0.0286
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0011	0.0001	0.0001
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0139	0.0421
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0916	0.5273	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0139	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0139	0.0404
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.0967	0.1691
Schistosoma mansoni	jumonji domain containing protein	0.0079	0.0398	0.0468
Brugia malayi	PHD-finger family protein	0.003	0.0114	0.0215
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.0338	0.0397
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0916	0.5273	0.5273
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0139	0.0421
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0338	0.2074
Echinococcus multilocularis	geminin	0.0333	0.1879	0.1879
Brugia malayi	Protein kinase domain containing protein	0.0916	0.5273	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0139	1
Schistosoma mansoni	hypothetical protein	0.003	0.0114	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0139	0.0264
Entamoeba histolytica	protein kinase, putative	0.0916	0.5273	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0139	0.0421
Trichomonas vaginalis	set domain proteins, putative	0.0257	0.1434	0.2592

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.21 uM	Antituberculosis activity against Mycobacterium tuberculosis H37Rv under aerobic conditions by microplate alamar blue assay	ChEMBL.	21846109
MIC (functional)	= 3 uM	Antituberculosis activity against Mycobacterium tuberculosis H37Rv under anaerobic conditions by fluorescence based low-oxygen-recovery assay	ChEMBL.	21846109

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: CHEMBL1836500

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 1146757