TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.459 | Formula: C22H22F2N8O3
H donors: 1 H acceptors: 7 LogP: 1.56 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1nnn(c1)Cc1cccc(c1)[N+](=O)[O-]
InChi: 1S/C22H22F2N8O3/c1-29(10-18-11-30(28-27-18)9-16-3-2-4-19(7-16)32(34)35)12-22(33,13-31-15-25-14-26-31)20-6-5-17(23)8-21(20)24/h2-8,11,14-15,33H,9-10,12-13H2,1H3
InChiKey: BMCMNGPYELVJHQ-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
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0932	0.5653	0.5647
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Brugia malayi	hypothetical protein	0.0029	0.0054	0.0002
Schistosoma mansoni	nuclear hormone receptor	0.077	0.4651	0.4643
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.077	0.4651	0.4643
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0148	0.0148
Brugia malayi	hypothetical protein	0.0141	0.0747	0.0699
Echinococcus granulosus	thyroid hormone receptor alpha	0.077	0.4651	0.4643
Brugia malayi	nuclear hormone receptor family member odr-7	0.077	0.4651	0.4623
Echinococcus granulosus	Nuclear hormone receptor HR96	0.077	0.4651	0.4643
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1633	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0863	0.5223	0.5223
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1633	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0378	0.0378
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.077	0.4651	0.4643
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0054	0.5
Echinococcus granulosus	FTZ F1 alpha	0.1633	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.077	0.4651	0.4643
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.077	0.4651	0.4651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1633	1	1
Schistosoma mansoni	nuclear receptor	0.077	0.4651	0.4643
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Brugia malayi	nuclear receptor NHR-88	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0054	0.5
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.077	0.4651	0.4623
Echinococcus granulosus	nuclear receptor nhr 48	0.077	0.4651	0.4643
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Brugia malayi	nuclear hormone receptor family member nhr-6	0.077	0.4651	0.4623
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1633	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1633	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.1633	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1633	1	1
Schistosoma mansoni	bromodomain containing protein	0.0073	0.0325	0.0312
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1633	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1633	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.03	0.0286
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0863	0.5223	0.5217
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0035	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1633	1	1
Onchocerca volvulus	Huntingtin homolog	0.0141	0.0747	0.0541
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1633	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1633	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0863	0.5223	0.5217
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Brugia malayi	hypothetical protein	0.0863	0.5223	0.5199
Schistosoma mansoni	zinc finger protein	0.077	0.4651	0.4643
Echinococcus multilocularis	nuclear receptor nhr 48	0.077	0.4651	0.4643
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.077	0.4651	0.4532
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.077	0.4651	0.4643
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0218	0.0204
Schistosoma mansoni	hypothetical protein	0.0024	0.0021	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0747	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0229	0.0229
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0021	0.0021
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1633	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.077	0.4651	0.4643
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1633	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.1633	1	1
Schistosoma mansoni	thyroid hormone receptor	0.1633	1	1
Brugia malayi	Nuclear hormone receptor E75	0.077	0.4651	0.4623
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.03	0.0286
Echinococcus granulosus	ecdysone induced protein 78C	0.1633	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1633	1	1
Schistosoma mansoni	nuclear hormone receptor	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0863	0.5223	0.5223
Echinococcus multilocularis	FTZ F1 alpha	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0863	0.5223	0.5223
Brugia malayi	Nuclear hormone receptor-like 1	0.0863	0.5223	0.5199
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1633	1	1
Brugia malayi	tailless protein	0.077	0.4651	0.4623
Brugia malayi	orphan nuclear receptor NR2E1	0.077	0.4651	0.4623
Brugia malayi	nuclear receptor RXR	0.077	0.4651	0.4623
Brugia malayi	hypothetical protein	0.077	0.4651	0.4623
Echinococcus multilocularis	survival motor neuron protein 1	0.0272	0.1559	0.1548
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1633	1	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0035	0.0021
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1633	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0054	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0178	0.0178
Leishmania major	hypothetical protein, conserved	0.0029	0.0054	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0229	0.0179
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Onchocerca volvulus		0.077	0.4651	0.4532
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1633	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.1633	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1633	1	1
Brugia malayi	ecdysone receptor	0.077	0.4651	0.4623
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.013	0.0117
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1633	1	1
Brugia malayi	Bromodomain containing protein	0.0086	0.0409	0.0359
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0117	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0164	0.0164
Onchocerca volvulus	Bile acid receptor homolog	0.1633	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1633	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.077	0.4651	0.4532
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0863	0.5223	0.5217
Loa Loa (eye worm)	hypothetical protein	0.0863	0.5223	0.5223
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1633	1	1
Onchocerca volvulus		0.077	0.4651	0.4532
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1633	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1633	1	1
Brugia malayi	nuclear hormone receptor	0.077	0.4651	0.4623
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0502	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0502	0.0502
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1633	1	1
Loa Loa (eye worm)	DR-78	0.077	0.4651	0.4651
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1633	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1633	1	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0054	0.5
Brugia malayi	hypothetical protein	0.0272	0.1559	0.1515
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0035	0.0021
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.077	0.4651	0.4643
Schistosoma mansoni	hypothetical protein	0.0039	0.0117	0.0103
Schistosoma mansoni	nuclear hormone receptor	0.077	0.4651	0.4643
Brugia malayi	hypothetical protein	0.0863	0.5223	0.5199
Loa Loa (eye worm)	nuclear hormone receptor	0.077	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor E75	0.077	0.4651	0.4623
Echinococcus granulosus	survival motor neuron protein 1	0.0272	0.1559	0.1548
Brugia malayi	nuclear receptor NHR-67	0.077	0.4651	0.4623
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0229	0.0179
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Brugia malayi	Bromodomain containing protein	0.0044	0.0147	0.0096
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0863	0.5223	0.5223
Brugia malayi	hypothetical protein	0.077	0.4651	0.4623
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1633	1	1
Brugia malayi	nuclear receptor NHR-88	0.077	0.4651	0.4623
Schistosoma mansoni	coup transcription factor	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.077	0.4651	0.4643
Brugia malayi	nuclear receptor RXR	0.0863	0.5223	0.5199
Onchocerca volvulus	Huntingtin homolog	0.0141	0.0747	0.0541
Brugia malayi	Nuclear hormone receptor-like 1	0.1633	1	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.013	0.0117
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1633	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.1633	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1633	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1633	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1633	1	1
Onchocerca volvulus		0.1633	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0229	0.0229
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0747	0.0747
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0054	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.077	0.4651	0.4643
Brugia malayi	nuclear hormone receptor	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0272	0.1559	0.1559
Brugia malayi	steroid hormone receptor	0.1633	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.077	0.4651	0.4643
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0054	0.5
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.077	0.4651	0.4643
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Schistosoma mansoni	hypothetical protein	0.0055	0.0218	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0863	0.5223	0.5223
Loa Loa (eye worm)	nuclear receptor NHR-67	0.077	0.4651	0.4651
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0218	0.0167
Loa Loa (eye worm)	steroid hormone receptor	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Schistosoma mansoni	eyes absent homolog	0.0101	0.0502	0.0489
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1633	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.1633	1	1
Schistosoma mansoni	nuclear receptor	0.077	0.4651	0.4643
Loa Loa (eye worm)	hypothetical protein	0.077	0.4651	0.4651
Schistosoma mansoni	thyroid hormone receptor	0.1633	1	1
Brugia malayi	conserved hypotetical protein	0.077	0.4651	0.4623
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0863	0.5223	0.5217
Brugia malayi	hypothetical protein	0.0101	0.0502	0.0453
Loa Loa (eye worm)	hypothetical protein	0.1633	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.077	0.4651	0.4643
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1633	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1633	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1633	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0863	0.5223	0.5199
Schistosoma mansoni	retinoic acid receptor RXR	0.1633	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0054	0.0054

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC80 (functional)	= 0.0156 ug ml-1	Antifungal activity against Candida albicans SC5314 assessed as growth inhibition after 24 hrs by microbroth dilution method	ChEMBL.	No reference
MIC80 (functional)	< 0.125 ug ml-1	Antifungal activity against Candida albicans Y0109 assessed as growth inhibition after 24 hrs by microbroth dilution method	ChEMBL.	No reference
MIC80 (functional)	= 0.25 ug ml-1	Antifungal activity against Cryptococcus neoformans assessed as growth inhibition after 72 hrs by microbroth dilution method	ChEMBL.	No reference
Ratio (functional)	= 32	Ratio of fluconazole MIC80 to compound MIC80 against Candida albicans SC5314	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

ChEMBL: CHEMBL3221216

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 1849004