TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.166 | Formula: C18H8BrF3N2O4
H donors: 0 H acceptors: 4 LogP: 4.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc2n(c1)c1C(=O)c3ncccc3C(=O)c1c2C(=O)OCC(F)(F)F
InChi: 1S/C18H8BrF3N2O4/c19-8-3-4-10-11(17(27)28-7-18(20,21)22)12-14(24(10)6-8)16(26)13-9(15(12)25)2-1-5-23-13/h1-6H,7H2
InChiKey: FGGVNADUIUESIU-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
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.1255	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Schistosoma mansoni	thyroid hormone receptor	0.0096	0.3018	0.3999
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0096	0.3018	0.2204
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.044	0.044
Echinococcus granulosus	thioredoxin glutathione reductase	0.0051	0.1284	0.0268
Brugia malayi	glutathione reductase	0.0051	0.1284	0.0883
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0096	0.3018	0.3018
Toxoplasma gondii	thioredoxin reductase	0.0051	0.1284	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0274	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.005	0.1255	0.0236
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0096	0.3018	0.3999
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.3035	0.2224
Brugia malayi	Thioredoxin reductase	0.0051	0.1284	0.0883
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.005	0.1255	0.0925
Loa Loa (eye worm)	glutathione reductase	0.0051	0.1284	0.1284
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.3035	0.2224
Leishmania major	trypanothione reductase	0.0051	0.1284	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Plasmodium vivax	thioredoxin reductase, putative	0.0051	0.1284	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0096	0.3018	0.3999
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3035	0.4029
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0096	0.3018	0.2696
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0096	0.3018	0.3999
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.1467	0.1074
Loa Loa (eye worm)	CYP4Cod1	0.003	0.044	0.044
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.005	0.1255	0.0236
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0045	0.1044	0.0556
Loa Loa (eye worm)	hypothetical protein	0.005	0.1255	0.1255
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0096	0.3018	0.3018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0096	0.3018	0.2696
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0096	0.3018	0.3018
Plasmodium falciparum	thioredoxin reductase	0.0051	0.1284	0.5
Plasmodium vivax	glutathione reductase, putative	0.0051	0.1284	0.5
Brugia malayi	nuclear hormone receptor	0.0045	0.1044	0.0631
Schistosoma mansoni	nuclear receptor	0.0045	0.1044	0.0556
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0096	0.3018	0.2696
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0096	0.3018	0.3018
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0096	0.3018	0.2696
Brugia malayi	hypothetical protein	0.005	0.1255	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.005	0.1255	0.0925
Loa Loa (eye worm)	hypothetical protein	0.005	0.1255	0.1255
Schistosoma mansoni	nuclear receptor	0.0045	0.1044	0.0556
Brugia malayi	hypothetical protein	0.005	0.1255	0.0852
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0096	0.3018	0.2204
Plasmodium falciparum	glutathione reductase	0.0051	0.1284	0.5
Echinococcus granulosus	geminin	0.0184	0.646	0.6047
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0096	0.3018	0.3999
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3035	0.4029
Loa Loa (eye worm)	hypothetical protein	0.005	0.1255	0.1255
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0096	0.3018	0.3999
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0096	0.3018	0.3018
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0117	0.385	0.8342
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0096	0.3018	0.2696
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1393	0.1393
Brugia malayi	nuclear hormone receptor	0.0096	0.3018	0.2696
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.3035	0.3035
Loa Loa (eye worm)	hypothetical protein	0.0274	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.1255	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0096	0.3018	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0725	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0117	0.385	0.8342
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0045	0.1044	0.1044
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.053	0.053
Loa Loa (eye worm)	nuclear hormone receptor	0.0045	0.1044	0.1044
Brugia malayi	Cytochrome P450 family protein	0.0032	0.053	0.0093
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.1044	0.0556
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0117	0.385	0.8342
Onchocerca volvulus	Protein ultraspiracle homolog	0.0096	0.3018	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0096	0.3018	0.2204
Schistosoma mansoni	hypothetical protein	0.0184	0.646	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0096	0.3018	0.2696
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0096	0.3018	0.2696
Loa Loa (eye worm)	DR-78	0.0045	0.1044	0.1044
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0096	0.3018	0.2204
Brugia malayi	Nuclear hormone receptor E75	0.0045	0.1044	0.0631
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.3035	0.2224
Echinococcus granulosus	FTZ F1 alpha	0.0096	0.3018	0.2204
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.013	0.436	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1393	0.0996
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.3035	0.2224
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.1044	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Schistosoma mansoni	RAR-like nuclear receptor	0.0096	0.3018	0.3999
Schistosoma mansoni	nuclear hormone receptor	0.0096	0.3018	0.3999
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.3035	0.4029
Trypanosoma brucei	trypanothione reductase	0.0051	0.1284	1
Brugia malayi	conserved hypotetical protein	0.0045	0.1044	0.0631
Trypanosoma cruzi	trypanothione reductase, putative	0.0051	0.1284	1
Brugia malayi	nuclear receptor RXR	0.0045	0.1044	0.0631
Brugia malayi	nuclear receptor NHR-88	0.0096	0.3018	0.2696
Brugia malayi	nuclear receptor NHR-67	0.0045	0.1044	0.0631
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0096	0.3018	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1393	0.1393
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0725	0.0297
Loa Loa (eye worm)	hypothetical protein	0.005	0.1255	0.1255
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0096	0.3018	0.2696
Schistosoma mansoni	hypothetical protein	0.0056	0.1467	0.1295
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Brugia malayi	orphan nuclear receptor NR2E1	0.0045	0.1044	0.0631
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1393	0.0996
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0096	0.3018	0.2696
Brugia malayi	Nuclear hormone receptor E75	0.0045	0.1044	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0045	0.1044	0.1044
Echinococcus multilocularis	FTZ F1 alpha	0.0096	0.3018	0.2204
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.3035	0.2715
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.005	0.1255	0.1255
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0045	0.1044	0.0631
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0096	0.3018	0.2204
Schistosoma mansoni	thyroid hormone receptor	0.0096	0.3018	0.3999
Brugia malayi	steroid hormone receptor	0.0096	0.3018	0.2696
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0096	0.3018	0.2696
Mycobacterium tuberculosis	Probable oxidoreductase	0.013	0.436	1
Echinococcus multilocularis	geminin	0.0184	0.646	0.6047
Echinococcus multilocularis	ecdysone induced protein 78C	0.0096	0.3018	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0096	0.3018	0.2204
Onchocerca volvulus		0.0056	0.1467	0.2145
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0096	0.3018	0.2696
Brugia malayi	photoreceptor-specific nuclear receptor	0.0096	0.3018	0.2696
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0096	0.3018	0.3999
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.003	0.044	0.5
Brugia malayi	nuclear receptor NHR-88	0.0045	0.1044	0.0631
Schistosoma mansoni	zinc finger protein	0.0045	0.1044	0.0556
Brugia malayi	nuclear receptor RXR	0.005	0.1255	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0096	0.3018	0.3999
Brugia malayi	ecdysteroid receptor	0.0096	0.3018	0.2696
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.013	0.436	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0096	0.3018	0.2204
Brugia malayi	nuclear hormone receptor family member odr-7	0.0045	0.1044	0.0631
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0096	0.3018	0.2204
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0051	0.1284	0.0268
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0096	0.3018	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0096	0.3018	0.2204
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0096	0.3018	0.2204
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0096	0.3018	1
Schistosoma mansoni	coup transcription factor	0.0096	0.3018	0.3999
Loa Loa (eye worm)	steroid hormone receptor	0.0096	0.3018	0.3018
Brugia malayi	Steroid receptor seven-up type 2	0.0096	0.3018	0.2696
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.013	0.436	1
Loa Loa (eye worm)	thioredoxin reductase	0.0051	0.1284	0.1284
Echinococcus granulosus	ecdysone induced protein 78C	0.0096	0.3018	0.2204
Loa Loa (eye worm)	hypothetical protein	0.005	0.1255	0.1255
Brugia malayi	Nuclear hormone receptor-like 1	0.0096	0.3018	0.2696
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1044	0.1044
Mycobacterium tuberculosis	Probable dehydrogenase	0.0117	0.385	0.8342
Brugia malayi	tailless protein	0.0045	0.1044	0.0631
Echinococcus granulosus	survival motor neuron protein 1	0.0274	1	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3018	0.3018
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0045	0.1044	0.0631
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0096	0.3018	0.2204
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0096	0.3018	0.3999
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0045	0.1044	0.0556
Onchocerca volvulus		0.0096	0.3018	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0096	0.3018	0.2204
Schistosoma mansoni	hypothetical protein	0.0184	0.646	1
Mycobacterium tuberculosis	Probable reductase	0.0117	0.385	0.8342
Brugia malayi	ecdysone receptor	0.0045	0.1044	0.0631
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0096	0.3018	0.2696
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0096	0.3018	0.2696
Brugia malayi	hypothetical protein	0.0045	0.1044	0.0631
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0096	0.3018	0.2204
Schistosoma mansoni	nuclear receptor nhr-48	0.0045	0.1044	0.0556
Onchocerca volvulus	Bile acid receptor homolog	0.0096	0.3018	1
Brugia malayi	hypothetical protein	0.0045	0.1044	0.0631
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.044	0.044
Schistosoma mansoni	survival motor neuron protein	0.0056	0.1467	0.1295
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0117	0.385	0.8342

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 64 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 25922 by broth microdilution method	ChEMBL.	21839550
MIC (functional)	> 64 ug ml-1	Antifungal activity against Candida albicans ATCC 10231 by broth microdilution method	ChEMBL.	21839550

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: CHEMBL1831252

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 1111349