TDR Targets

Basic information

Technical information

TDR Targets ID: 333956
Name: tert-butyl (E)-3-[4-[[N-(furan-2-carbonyl)-3- [(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methy l]phenyl]prop-2-enoate
MW: 487.544 | Formula: C29H29NO6
H donors: 0 H acceptors: 3 LogP: 5.37 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)/C=C/c1cccc(c1)N(C(=O)c1ccco1)Cc1ccc(cc1)/C=C/C(=O)OC(C)(C)C
InChi: 1S/C29H29NO6/c1-29(2,3)36-27(32)17-14-21-10-12-23(13-11-21)20-30(28(33)25-9-6-18-35-25)24-8-5-7-22(19-24)15-16-26(31)34-4/h5-19H,20H2,1-4H3/b16-15+,17-14+
InChiKey: HUNZCQBRBOREJC-QESAQRRWSA-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

tert-butyl (E)-3-[4-[[N-(furan-2-carbonyl)-3-[(E)-3-methoxy-3-oxo-prop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
(E)-3-[4-[[N-[2-furyl(oxo)methyl]-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]-2-propenoic acid tert-butyl ester
tert-butyl (E)-3-[4-[[furan-2-ylcarbonyl-[3-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl]amino]methyl]phenyl]prop-2-enoate
(E)-3-[4-[[N-(2-furoyl)-3-[(E)-3-keto-3-methoxy-prop-1-enyl]anilino]methyl]phenyl]acrylic acid tert-butyl ester
tert-butyl (E)-3-[4-[[furan-2-carbonyl-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]amino]methyl]phenyl]prop-2-enoate
tert-butyl (E)-3-[4-[[furan-2-carbonyl-[3-[(E)-3-methoxy-3-oxo-prop-1-enyl]phenyl]amino]methyl]phenyl]prop-2-enoate
(E)-3-[4-[[(2-furyl-oxomethyl)-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]amino]methyl]phenyl]prop-2-enoic acid tert-butyl ester
(E)-3-[4-[[furan-2-carbonyl-[3-[(E)-3-keto-3-methoxy-prop-1-enyl]phenyl]amino]methyl]phenyl]acrylic acid tert-butyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 1, group H, member 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	putative cytochrome p450	0.0036	1	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0036	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.1958	0.1958
Trypanosoma cruzi	cytochrome P450, putative	0.0036	1	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0036	1	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.1958	0.1958
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0036	1	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.1958	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Schistosoma mansoni	cytochrome P450	0.0036	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0036	1	0.5
Brugia malayi	nuclear receptor NHR-88	0.0012	0.1958	0.1958
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.1958	0.1958
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1958	0.1958
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.1958	0.1958
Schistosoma mansoni	coup transcription factor	0.0012	0.1958	0.1958
Trypanosoma cruzi	cytochrome P450, putative	0.0036	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0036	1	0.5
Brugia malayi	Cytochrome P450 family protein	0.0036	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.1958	0.1958
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1958	0.1958
Onchocerca volvulus		0.0012	0.1958	0.5
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0036	1	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.1958	0.1958
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0036	1	0.5
Leishmania major	cytochrome p450-like protein	0.0036	1	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.1958	0.1958
Mycobacterium leprae	Conserved hypothetical protein	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0036	1	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.1958	0.1958
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.1958	0.1958
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.1958	0.1958
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.1958	0.1958
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.1958	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0036	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.1958	0.1958
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1958	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.1958	0.1958
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.1958	0.1958
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.1958	0.1958
Loa Loa (eye worm)	cytochrome P450	0.0036	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.1958	0.1958
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0036	1	0.5
Brugia malayi	nuclear hormone receptor	0.0012	0.1958	0.1958
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	1	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0036	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0036	1	0.5
Echinococcus multilocularis		0.0036	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0036	1	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1958	0.1958
Echinococcus granulosus	cytochrome P450 2K1	0.0036	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0036	1	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0036	1	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.1958	0.1958
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.1958	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Leishmania major	cytochrome p450-like protein	0.0036	1	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.1958	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1958	0.1958
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0036	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.1958	0.5
Brugia malayi	steroid hormone receptor	0.0012	0.1958	0.1958
Brugia malayi	Cytochrome P450 family protein	0.0036	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0036	1	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0036	1	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0036	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.1958	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0036	1	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.1958	0.1958
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.1958	0.1958
Schistosoma mansoni	hypothetical protein	0.0036	1	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0036	1	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0036	1	0.5
Brugia malayi	cytochrome P450	0.0036	1	1
Brugia malayi	Cytochrome P450 family protein	0.0036	1	1
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.1958	0.1958
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0036	1	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.1958	0.1958
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0036	1	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.1958	0.1958
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.1958	0.1958
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0036	1	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1958	0.1958
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0036	1	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0036	1	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0036	1	0.5
Brugia malayi	ecdysteroid receptor	0.0012	0.1958	0.1958
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.1958	0.1958
Trypanosoma brucei	cytochrome P450, putative	0.0036	1	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.1958	0.1958
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0036	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1958	0.1958
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0036	1	0.5
Leishmania major	cytochrome p450-like protein	0.0036	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.1958	0.1958
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1958	0.1958
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0036	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.1958	0.1958
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1958	0.1958
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.1958	0.1958
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1958	0.1958

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.205 uM	Effective concentration against farnesoid X receptor (FXR)	ChEMBL.	15893927
EC50 (binding)	= 0.205 uM	Effective concentration against farnesoid X receptor (FXR)	ChEMBL.	15893927

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

PubChem: 10939865

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 333956