TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.573 | Formula: C27H34FN3O7
H donors: 6 H acceptors: 7 LogP: 2.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 3
SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)O)O)C
InChi: 1S/C27H34FN3O7/c1-26(2,3)10-30-9-12-8-15(28)13-6-11-7-14-19(31(4)5)22(34)18(25(29)37)24(36)27(14,38)23(35)16(11)21(33)17(13)20(12)32/h8,11,14,19,30,32,34-35,38H,6-7,9-10H2,1-5H3,(H2,29,37)/t11-,14-,19-,27-/m0/s1
InChiKey: BSPZBJCNZXGTOG-BTSKNVCISA-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
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0082	0.3144	0.3611
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0082	0.3144	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1355	0.1556
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0039	0.114	0.2236
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0082	0.3144	0.3611
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0082	0.3144	0.2735
Loa Loa (eye worm)	nuclear hormone receptor	0.0039	0.114	0.1309
Brugia malayi	Nuclear hormone receptor-like 1	0.0043	0.1355	0.1556
Onchocerca volvulus	Bile acid receptor homolog	0.0082	0.3144	0.2735
Brugia malayi	MH2 domain containing protein	0.0116	0.4718	0.5418
Echinococcus granulosus	FTZ F1 alpha	0.0082	0.3144	1
Schistosoma mansoni	coup transcription factor	0.0082	0.3144	1
Onchocerca volvulus		0.0029	0.0693	0.0137
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0693	0.0502
Brugia malayi	tailless protein	0.0039	0.114	0.1309
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0082	0.3144	1
Brugia malayi	Nuclear hormone receptor E75	0.0039	0.114	0.1309
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0082	0.3144	0.3611
Brugia malayi	ecdysone receptor	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0039	0.114	0.2236
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0484	0.5
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0039	0.114	0.0612
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0082	0.3144	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0039	0.114	0.1309
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0039	0.114	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0563	0.0646
Leishmania major	hypothetical protein, conserved	0.0024	0.0484	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1355	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0082	0.3144	0.3611
Brugia malayi	nuclear receptor RXR	0.0043	0.1355	0.1556
Echinococcus multilocularis	FTZ F1 alpha	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Brugia malayi	hypothetical protein	0.0039	0.114	0.1309
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0082	0.3144	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0039	0.114	0.2236
Brugia malayi	hypothetical protein	0.0043	0.1355	0.1556
Onchocerca volvulus		0.0039	0.114	0.0612
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0693	0.0502
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0484	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0082	0.3144	0.2735
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0082	0.3144	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Echinococcus granulosus	ecdysone induced protein 78C	0.0082	0.3144	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0082	0.3144	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.8707	1
Brugia malayi	steroid hormone receptor	0.0082	0.3144	0.3611
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0563	0.0646
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0039	0.114	0.2236
Loa Loa (eye worm)	steroid hormone receptor	0.0082	0.3144	0.3611
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0043	0.1355	0.3067
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Brugia malayi	Nuclear hormone receptor-like 1	0.0082	0.3144	0.3611
Brugia malayi	nuclear receptor NHR-67	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Brugia malayi	conserved hypotetical protein	0.0039	0.114	0.1309
Echinococcus multilocularis	ecdysone induced protein 78C	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Brugia malayi	intermediate filament protein	0.0026	0.0563	0.0646
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0082	0.3144	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0043	0.1355	0.1556
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0043	0.1355	0.3067
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0563	0.0646
Schistosoma mansoni	thyroid hormone receptor	0.0082	0.3144	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0082	0.3144	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0082	0.3144	0.3611
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0693	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Onchocerca volvulus		0.0039	0.114	0.0612
Echinococcus granulosus	nuclear receptor nhr 48	0.0039	0.114	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1355	0.1556
Schistosoma mansoni	RAR-like nuclear receptor	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0693	0.0795
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0039	0.114	0.2236
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0082	0.3144	0.3611
Brugia malayi	Steroid receptor seven-up type 2	0.0082	0.3144	0.3611
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0082	0.3144	0.3611
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0082	0.3144	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0082	0.3144	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0082	0.3144	0.3611
Brugia malayi	hypothetical protein	0.0043	0.1355	0.1556
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0082	0.3144	0.3611
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0082	0.3144	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0039	0.114	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0484	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0082	0.3144	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0039	0.114	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Brugia malayi	nuclear hormone receptor family member odr-7	0.0039	0.114	0.1309
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0484	0.5
Schistosoma mansoni	nuclear receptor nhr-48	0.0039	0.114	0.2236
Schistosoma mansoni	nuclear receptor	0.0039	0.114	0.2236
Brugia malayi	nuclear hormone receptor	0.0039	0.114	0.1309
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0082	0.3144	0.3611
Brugia malayi	nuclear hormone receptor	0.0082	0.3144	0.3611
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0082	0.3144	0.3611
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0693	0.0502
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0039	0.114	0.2236
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0039	0.114	0.1309
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0039	0.114	0.2236
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0082	0.3144	1
Schistosoma mansoni	nuclear hormone receptor	0.0039	0.114	0.2236
Schistosoma mansoni	nuclear receptor	0.0039	0.114	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Loa Loa (eye worm)	DR-78	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Brugia malayi	nuclear receptor RXR	0.0039	0.114	0.1309
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Trichomonas vaginalis	set domain proteins, putative	0.023	1	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0082	0.3144	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0082	0.3144	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0082	0.3144	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0693	0.0502
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0082	0.3144	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0082	0.3144	1
Schistosoma mansoni	thyroid hormone receptor	0.0082	0.3144	1
Brugia malayi	ecdysteroid receptor	0.0082	0.3144	0.3611
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0693	1
Brugia malayi	nuclear receptor NHR-88	0.0039	0.114	0.1309
Plasmodium vivax	SET domain protein, putative	0.0029	0.0693	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0082	0.3144	0.3611
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0039	0.114	0.1309
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0082	0.3144	0.3611
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4718	0.5418
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0043	0.1355	0.3067
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0043	0.1355	0.3067
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0039	0.114	0.2236
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0563	0.0646
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0693	0.0502
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0643	0.0311
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0082	0.3144	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3144	0.3611
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0082	0.3144	1
Onchocerca volvulus		0.0082	0.3144	0.2735
Brugia malayi	orphan nuclear receptor NR2E1	0.0039	0.114	0.1309
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0693	0.0502
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4718	0.5418
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0082	0.3144	1
Schistosoma mansoni	nuclear hormone receptor	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1355	0.1556
Brugia malayi	Nuclear hormone receptor-like 1	0.0043	0.1355	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1355	0.1556
Brugia malayi	photoreceptor-specific nuclear receptor	0.0082	0.3144	0.3611
Schistosoma mansoni	zinc finger protein	0.0039	0.114	0.2236
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0082	0.3144	0.3611
Brugia malayi	Nuclear hormone receptor E75	0.0039	0.114	0.1309
Echinococcus granulosus	thyroid hormone receptor alpha	0.0039	0.114	0.2236
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0039	0.114	0.2236
Brugia malayi	hypothetical protein	0.0039	0.114	0.1309
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0082	0.3144	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0082	0.3144	1
Brugia malayi	hypothetical protein	0.0024	0.0484	0.0556
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0082	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0541	0.0621
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0082	0.3144	0.3611
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0039	0.114	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0039	0.114	0.1309
Schistosoma mansoni	nuclear hormone receptor	0.0039	0.114	0.2236
Brugia malayi	Pre-SET motif family protein	0.0202	0.8707	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0484	0.5
Brugia malayi	nuclear receptor NHR-88	0.0082	0.3144	0.3611
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0484	0.0556
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0082	0.3144	0.3611
Brugia malayi	Pre-SET motif family protein	0.0029	0.0693	0.0795
Brugia malayi	hypothetical protein	0.0016	0.0082	0.0094

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 16 ug ml-1	Antibacterial activity against Escherichia coli isolate EC155 expressing tetA gene	ChEMBL.	22148555

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: CHEMBL2057895

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 1659719