TDR Targets

Basic information

Technical information

TDR Targets ID: 1359389
Name: ethyl 4-[4-(5,6,7-trimethoxy-2-oxochromen-4-y l)phenyl]benzoate
MW: 460.475 | Formula: C27H24O7
H donors: 0 H acceptors: 2 LogP: 4.85 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1ccc(cc1)c1ccc(cc1)c1cc(=O)oc2c1c(OC)c(c(c2)OC)OC
InChi: 1S/C27H24O7/c1-5-33-27(29)19-12-8-17(9-13-19)16-6-10-18(11-7-16)20-14-23(28)34-21-15-22(30-2)25(31-3)26(32-4)24(20)21/h6-15H,5H2,1-4H3
InChiKey: DQQSZZODGXMMAI-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

ethyl 4-[4-(5,6,7-trimethoxy-2-oxo-chromen-4-yl)phenyl]benzoate
4-[4-(5,6,7-trimethoxy-2-oxo-4-chromenyl)phenyl]benzoic acid ethyl ester
4-[4-(2-keto-5,6,7-trimethoxy-chromen-4-yl)phenyl]benzoic acid ethyl ester
KUCT2B37C37D37F62
KUC100487N
NCGC00159751-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Echinococcus granulosus	caspase 3	0.0145	0.1689	0.5145
Onchocerca volvulus	Cell death protein 3 homolog	0.0155	0.1838	1
Schistosoma mansoni	glutamate receptor NMDA	0.0043	0.0279	0.085
Trypanosoma brucei	trypanothione synthetase, putative	0.0142	0.1658	1
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Plasmodium falciparum	metacaspase 1	0.0114	0.1267	1
Trypanosoma cruzi	metacaspase 5, putative	0.0114	0.1267	0.0988
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0041	0.0245	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0282	0.36	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0165	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0114	0.1267	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1838	0.4778
Plasmodium vivax	hypothetical protein, conserved	0.0114	0.1267	1
Echinococcus granulosus	geminin	0.0205	0.2525	0.7691
Echinococcus multilocularis	caspase 3	0.0145	0.1689	0.4817
Schistosoma mansoni	cathepsin D (A01 family)	0.0103	0.111	0.3382
Entamoeba histolytica	hypothetical protein	0.0035	0.0165	0.5
Trypanosoma brucei	metacaspase MCA2	0.0114	0.1267	0.7101
Trypanosoma cruzi	metacaspase, putative	0.0114	0.1267	0.0988
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Echinococcus granulosus	glutamate NMDA receptor subunit	0.004	0.0226	0.069
Trypanosoma brucei	metacaspase	0.0114	0.1267	0.7101
Trypanosoma brucei	metacaspase 5, putative	0.0114	0.1267	0.7101
Plasmodium falciparum	metacaspase-like protein	0.0114	0.1267	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2525	0.7691
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0259	0.3283	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0041	0.0245	0.0745
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.001	0.0028
Trypanosoma brucei	metacaspase MCA3	0.0114	0.1267	0.7101
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0226	0.069
Schistosoma mansoni	hypothetical protein	0.0205	0.2525	0.7691
Brugia malayi	Glutamate receptor 2 precursor	0.004	0.0226	0.107
Entamoeba histolytica	hypothetical protein	0.0035	0.0165	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0245	0.0053
Echinococcus multilocularis	nmda type glutamate receptor	0.0038	0.0206	0.0587
Schistosoma mansoni	glutamate receptor NMDA	0.004	0.0226	0.069
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2279	0.6084
Trypanosoma cruzi	trypanothione synthetase	0.0142	0.1658	0.1392
Echinococcus multilocularis	caspase 8	0.0114	0.1267	0.3614
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0025	0.0023	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0043	0.0279	0.085
Schistosoma mansoni	cathepsin D (A01 family)	0.0103	0.111	0.3382
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0114	0.1267	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0043	0.0279	0.0796
Brugia malayi	Glutamate receptor 1 precursor	0.004	0.0226	0.107
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0043	0.0279	0.0796
Schistosoma mansoni	hypothetical protein	0.0041	0.0245	0.0745
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0025	0.0023	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0043	0.0279	0.085
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0165	0.0502
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0259	0.3283	0.9362
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.004	0.0226	0.0646
Leishmania major	trypanothione synthetase, putative	0.0142	0.1658	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Echinococcus granulosus	caspase 8	0.0114	0.1267	0.3861
Schistosoma mansoni	glutamate receptor AMPA	0.004	0.0226	0.069
Echinococcus multilocularis	glutamate receptor 2	0.0043	0.0279	0.0796
Plasmodium vivax	metacaspase 1, putative	0.0114	0.1267	1
Brugia malayi	hypothetical protein	0.0035	0.0165	0.0729
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0114	0.1267	0.3861
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0226	0.069
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.004	0.0226	0.069
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Echinococcus granulosus	caspase	0.0259	0.3283	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0114	0.1267	0.5
Schistosoma mansoni	caspase-7 (C14 family)	0.0155	0.1838	0.56
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0165	0.0502
Echinococcus granulosus	glutamate receptor 2	0.0024	0.001	0.003
Trypanosoma cruzi	metacaspase, putative	0.0114	0.1267	0.0988
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.018	0.2185	0.6657
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0165	0.047
Loa Loa (eye worm)	hypothetical protein	0.0257	0.3251	0.8966
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0043	0.0279	0.0796
Trypanosoma brucei	Metacaspase-4	0.0114	0.1267	0.7101
Schistosoma mansoni	caspase-3 (C14 family)	0.0259	0.3283	1
Echinococcus multilocularis	caspase	0.0259	0.3283	0.9362
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0114	0.1267	1
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0275	0.3506	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0043	0.0279	0.085
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0114	0.1267	0.6837
Leishmania major	metacaspase, putative	0.0114	0.1267	0.7101
Entamoeba histolytica	hypothetical protein	0.0035	0.0165	0.5
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1267	0.3086
Brugia malayi	hypothetical protein	0.0041	0.0245	0.117
Trypanosoma cruzi	metacaspase, putative	0.0114	0.1267	0.0988
Schistosoma mansoni	ATP-binding cassette transporter	0.004	0.0226	0.069
Echinococcus granulosus	nmda type glutamate receptor	0.0038	0.0206	0.0627
Trypanosoma cruzi	trypanothione synthetase	0.0142	0.1658	0.1392
Schistosoma mansoni	caspase-7 (C14 family)	0.0259	0.3283	1
Trypanosoma cruzi	metacaspase 5, putative	0.0114	0.1267	0.0988
Echinococcus granulosus	caspase 2	0.0155	0.1838	0.56
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0038	0.0206	0.0587
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0226	0.069
Brugia malayi	Cell death protein 3 precursor	0.0155	0.1838	1
Echinococcus granulosus	glutamate receptor 2	0.0043	0.0279	0.085
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0165	0.0502
Trypanosoma brucei	trypanothione synthetase	0.0142	0.1658	1
Echinococcus multilocularis	geminin	0.0205	0.2525	0.7201
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0043	0.0279	0.085
Trypanosoma cruzi	metacaspase, putative	0.0114	0.1267	0.0988
Trichomonas vaginalis	conserved hypothetical protein	0.0114	0.1267	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0043	0.0279	0.0796
Echinococcus multilocularis	glutamate receptor 2	0.004	0.0226	0.0646
Echinococcus multilocularis	caspase 2	0.0155	0.1838	0.5243

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1479724

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 1359389