TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.337 | Formula: C21H14FNO7
H donors: 3 H acceptors: 7 LogP: 3.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)Cn1cc(C(=O)O)c(=O)c2c1ccc(c2)C(=O)/C=C(/C(=O)O)\O
InChi: 1S/C21H14FNO7/c22-13-4-1-11(2-5-13)9-23-10-15(20(27)28)19(26)14-7-12(3-6-16(14)23)17(24)8-18(25)21(29)30/h1-8,10,25H,9H2,(H,27,28)(H,29,30)/b18-8-
InChiKey: IGJKIFZUFFSJJQ-LSCVHKIXSA-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
Schistosoma mansoni	cpg binding protein	0.0028	0.4342	0.428
Echinococcus granulosus	nuclear receptor nhr 48	0.0028	0.44	0.4025
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0032	0.4999	0.4665
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.7273	0.7243
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0028	0.44	0.3827
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0032	0.4999	0.4945
Brugia malayi	nuclear receptor NHR-88	0.006	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0627	0.0525
Entamoeba histolytica	hypothetical protein	0.0035	0.5592	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0028	0.44	0.4025
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0028	0.44	0.3827
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4999	0.4488
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.006	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0028	0.44	0.4339
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.7273	0.7243
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.006	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.006	1	1
Brugia malayi	ecdysone receptor	0.0028	0.44	0.384
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.4999	0.45
Entamoeba histolytica	hypothetical protein	0.0035	0.5592	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4999	0.4488
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.006	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.006	1	1
Entamoeba histolytica	hypothetical protein	0.0035	0.5592	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.7273	0.7
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0032	0.4999	0.4488
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.006	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.5592	0.5297
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.006	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0032	0.4999	0.45
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Brugia malayi	conserved hypotetical protein	0.0028	0.44	0.384
Brugia malayi	nuclear hormone receptor	0.0028	0.44	0.384
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0028	0.44	0.0102
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0028	0.44	0.4025
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.006	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.006	1	1
Brugia malayi	steroid hormone receptor	0.006	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0028	0.44	0.384
Schistosoma mansoni	nuclear hormone receptor	0.0028	0.44	0.4339
Schistosoma mansoni	nuclear hormone receptor	0.006	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.44	0.384
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.4342	0.3763
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.5592	0.5297
Echinococcus granulosus	FTZ F1 alpha	0.006	1	1
Schistosoma mansoni	cpg binding protein	0.0029	0.4624	0.4565
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.006	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.7273	0.709
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	1	1
Schistosoma mansoni	coup transcription factor	0.006	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.006	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0028	0.44	0.384
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.5592	0.5544
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.006	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.006	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.006	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Brugia malayi	hypothetical protein	0.0032	0.4999	0.45
Schistosoma mansoni	nuclear receptor	0.0028	0.44	0.4339
Brugia malayi	hypothetical protein	0.0028	0.44	0.384
Onchocerca volvulus	Bile acid receptor homolog	0.006	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.006	1	1
Schistosoma mansoni	zinc finger protein	0.0028	0.44	0.4339
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4999	0.4488
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.7273	0.709
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0028	0.44	0.4025
Schistosoma mansoni	thyroid hormone receptor	0.006	1	1
Echinococcus granulosus	cpg binding protein	0.0029	0.4624	0.4264
Echinococcus multilocularis	nuclear receptor nhr 48	0.0028	0.44	0.4025
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0028	0.44	0.384
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0028	0.44	0.4025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.006	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0028	0.44	0.4339
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0519	1
Echinococcus multilocularis	cpg binding protein	0.0029	0.4624	0.4264
Onchocerca volvulus	Protein ultraspiracle homolog	0.006	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0028	0.44	0.3827
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.006	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.006	1	1
Onchocerca volvulus		0.0028	0.44	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	1	1
Trichomonas vaginalis	helicase, putative	0.0006	0.0519	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0032	0.4999	0.4945
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Brugia malayi	hypothetical protein	0.0035	0.5592	0.5151
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.9883	0.9882
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0028	0.44	0.4025
Brugia malayi	CXXC zinc finger family protein	0.0028	0.4342	0.3776
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0928	0.0321
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0028	0.44	0.4025
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.006	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.8763	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.006	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0028	0.44	0.384
Schistosoma mansoni	nuclear receptor nhr-48	0.0028	0.44	0.4339
Brugia malayi	hypothetical protein	0.0028	0.44	0.384
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.7273	0.7243
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.006	1	1
Schistosoma mansoni	thyroid hormone receptor	0.006	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.006	1	1
Schistosoma mansoni	cpg binding protein	0.0029	0.4624	0.4565
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Loa Loa (eye worm)	DR-78	0.0028	0.44	0.3827
Brugia malayi	tailless protein	0.0028	0.44	0.384
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0028	0.44	0.4025
Entamoeba histolytica	hypothetical protein	0.0035	0.5592	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.7273	0.709
Echinococcus multilocularis	thyroid hormone receptor alpha	0.006	1	1
Schistosoma mansoni	nuclear receptor	0.0028	0.44	0.4339
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0519	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0028	0.44	0.4025
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0519	1
Loa Loa (eye worm)	steroid hormone receptor	0.006	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0928	0.0321
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0028	0.44	0.384
Brugia malayi	nuclear hormone receptor	0.006	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.006	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0028	0.44	0.0102
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.006	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4999	0.4488
Brugia malayi	nuclear receptor RXR	0.0032	0.4999	0.45
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.7273	0.709
Brugia malayi	nuclear receptor RXR	0.0028	0.44	0.384
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0032	0.4999	0.4665
Echinococcus multilocularis	ecdysone induced protein 78C	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.006	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0028	0.44	0.4025
Loa Loa (eye worm)	hypothetical protein	0.006	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0028	0.44	0.4339
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.006	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.7273	0.6994
Schistosoma mansoni	hypothetical protein	0.0035	0.5592	0.5544
Onchocerca volvulus		0.006	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.006	1	1
Brugia malayi	nuclear receptor NHR-67	0.0028	0.44	0.384
Schistosoma mansoni	steroid hormone receptor ad4bp	0.006	1	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0519	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0028	0.44	0.4025
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4999	0.4488
Onchocerca volvulus		0.0028	0.44	0.0102
Brugia malayi	hypothetical protein	0.0032	0.4999	0.45
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.006	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.44	0.3827
Brugia malayi	nuclear receptor NHR-88	0.0028	0.44	0.384

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -0.0374	Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity	ChEMBL.	No reference
IC50 (binding)	= 1.255	Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity	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: CHEMBL2236597

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 1814758