TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.469 | Formula: C25H24N2O4
H donors: 3 H acceptors: 4 LogP: 5.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1NC(=O)c1cccc(c1)C(=O)O)Nc1ccc(cc1)C(C)(C)C
InChi: 1S/C25H24N2O4/c1-25(2,3)18-11-13-19(14-12-18)26-23(29)20-9-4-5-10-21(20)27-22(28)16-7-6-8-17(15-16)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChiKey: WJYDWIXMPJBKKQ-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
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0192	0.9249	0.9249
Loa Loa (eye worm)	LGC-31 protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0031	0.0751	0.0813
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0031	0.0751	0.0751
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0031	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Onchocerca volvulus	Putative nachr subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0031	0.0751	0.0813
Schistosoma mansoni	phosphoglucomutase	0.0033	0.0875	0.0875
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Schistosoma mansoni	hypothetical protein	0.0125	0.5694	0.5694
Brugia malayi	prolyl oligopeptidase family protein	0.0097	0.4228	0.4228
Trichomonas vaginalis	ribonuclease H1, putative	0.0033	0.0875	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0031	0.0751	0.0751
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0138	0.6413	0.6413
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0031	0.0751	0.0751
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0097	0.4228	0.4228
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0192	0.9239	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0031	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Echinococcus granulosus	hormone sensitive lipase	0.0138	0.6413	0.6941
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Brugia malayi	prolyl oligopeptidase family protein	0.0033	0.0839	0.0839
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0138	0.6413	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0434	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0033	0.0839	0.0839
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0041	0.13	0.13
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0041	0.13	0.13
Giardia lamblia	Ribonuclease H	0.0033	0.0875	0.5
Brugia malayi	Cation transporter family protein	0.0031	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Trypanosoma cruzi	ribonuclease H1, putative	0.0033	0.0875	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0097	0.4228	0.4577
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0031	0.0751	0.0813
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0031	0.0751	0.0813
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0031	0.0751	0.0751
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0017	0.0032	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	ACC-1 protein	0.0031	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit beta	0.0031	0.0751	0.0813
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0031	0.0751	0.0751
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0031	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0031	0.0751	0.0813
Trypanosoma brucei	ribonuclease H1	0.0033	0.0875	0.0074
Onchocerca volvulus		0.0206	1	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0031	0.0751	0.0751
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0033	0.0839	0.0908
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Onchocerca volvulus		0.0206	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0097	0.4228	0.4577
Loa Loa (eye worm)	ACC-1 protein	0.0031	0.0751	0.0751
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0206	1	1
Brugia malayi	hypothetical protein	0.0025	0.0434	0.0434
Echinococcus granulosus	nAChR subunit	0.0031	0.0751	0.0813
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0017	0.0032	0.0032
Leishmania major	ribonuclease H1, putative	0.0033	0.0875	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Echinococcus multilocularis	ribonuclease H1	0.0033	0.0875	0.0947
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0031	0.0751	0.0751
Trypanosoma brucei	RNA helicase, putative	0.0125	0.5694	1
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0192	0.9239	1
Loa Loa (eye worm)	hypothetical protein	0.0206	1	1
Schistosoma mansoni	phosphoglucomutase	0.0033	0.0875	0.0875
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0036	0.1024	0.038
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.1024	0.038
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0097	0.4228	0.4228
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0031	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0031	0.0751	0.0813
Echinococcus multilocularis	nAChR subunit	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit beta	0.0031	0.0751	0.0813
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0033	0.0839	0.0908
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0031	0.0751	0.0813
Trypanosoma brucei	unspecified product	0.0036	0.1024	0.038
Echinococcus granulosus	ribonuclease H1	0.0033	0.0875	0.0947
Brugia malayi	excitatory GABA receptor EXP-1A	0.0031	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0033	0.0875	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0206	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0031	0.0751	0.0813
Onchocerca volvulus		0.0206	1	1
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0017	0.0032	0.0034
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0031	0.0751	0.0813
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0031	0.0751	0.0813
Schistosoma mansoni	phosphoglucomutase	0.0033	0.0875	0.0875
Echinococcus multilocularis	hormone sensitive lipase	0.0138	0.6413	0.6941
Entamoeba histolytica	hypothetical protein	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Trypanosoma brucei	ingi protein (ORF1)	0.0036	0.1024	0.038
Echinococcus multilocularis	glycine receptor subunit beta	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0031	0.0751	0.0751
Brugia malayi	RNase H family protein	0.0033	0.0875	0.0875
Onchocerca volvulus	Ribonuclease H1 homolog	0.0033	0.0875	0.0875
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0031	0.0751	0.0751
Trypanosoma cruzi	ribonuclease H1, putative	0.0033	0.0875	1
Onchocerca volvulus		0.0031	0.0751	0.0751
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0031	0.0751	0.0813
Echinococcus multilocularis	glycine receptor subunit beta	0.0031	0.0751	0.0813
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0138	0.6413	0.6413
Toxoplasma gondii	ribonuclease HI protein	0.0033	0.0875	1
Treponema pallidum	ribonuclease H (rnhA)	0.0033	0.0875	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0031	0.0751	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0138	0.6413	0.6413
Onchocerca volvulus		0.0031	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0031	0.0751	0.0813
Schistosoma mansoni	nAChR subunit	0.0031	0.0751	0.0751
Trypanosoma brucei	ingi protein (ORF1)	0.0036	0.1024	0.038
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751
Loa Loa (eye worm)	prolyl oligopeptidase	0.0097	0.4228	0.4228
Onchocerca volvulus		0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0206	1	1
Brugia malayi	RNase H family protein	0.0033	0.0875	0.0875
Brugia malayi	RNase H family protein	0.0033	0.0875	0.0875
Brugia malayi	Cation transporter family protein	0.0031	0.0751	0.0751
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0031	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0031	0.0751	0.0751
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0031	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0751	0.0751

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay	ChEMBL.	25255039
Emax (binding)		Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay relative to 3 uM GW4064	ChEMBL.	25255039

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: CHEMBL3335626

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 930526