TDR Targets

Basic information

Technical information

TDR Targets ID: 1200955
Name: 1-(3,4-dimethoxyphenyl)-2-phenylethanone
MW: 256.296 | Formula: C16H16O3
H donors: 0 H acceptors: 1 LogP: 3.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)C(=O)Cc1ccccc1
InChi: 1S/C16H16O3/c1-18-15-9-8-13(11-16(15)19-2)14(17)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChiKey: PCHUBNOSEWYQAT-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

1-(3,4-dimethoxyphenyl)-2-phenyl-ethanone
Oprea1_344944
ZINC00042738
IDI1_014466
MLS000699529
JFD 00038
SR-01000632362-1
SMR000230287
AQ-917/41718245
Maybridge3_003079

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.4812	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0703	0.0703
Echinococcus granulosus	intermediate filament protein	0.0026	0.0703	0.0703
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.6434	0.6434
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.1577	0.1072
Echinococcus multilocularis	6 phosphofructokinase	0.0105	0.4812	0.4812
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0821	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3327	0.3761
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1577	0.1909
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2479	0.2802
Echinococcus granulosus	chromobox protein 1	0.0071	0.3046	0.3046
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.6434	0.6311
Brugia malayi	RNA binding protein	0.0076	0.3327	0.371
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1577	0.1909
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1487	0.1681
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.4812	0.4632
Brugia malayi	TAR-binding protein	0.0076	0.3327	0.371
Onchocerca volvulus		0.0182	0.8846	1
Loa Loa (eye worm)	phosphofructokinase	0.0105	0.4812	0.544
Loa Loa (eye worm)	hypothetical protein	0.004	0.1419	0.1604
Echinococcus granulosus	chromobox protein 1	0.0071	0.3046	0.3046
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1419	0.1515
Brugia malayi	chromobox protein homolog 3	0.004	0.1419	0.1535
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.6434	0.6311
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.4812	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.1419	0.1515
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0703	0.0795
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1487	0.1612
Brugia malayi	6-phosphofructokinase	0.0105	0.4812	0.5402
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.1419	0.0879
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0072	0.0082
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0336	0.0336
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0105	0.4812	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3327	0.3096
Schistosoma mansoni	lamin	0.0026	0.0703	0.038
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.3046	0.3443
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.4812	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0971	0.1097
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.6434	0.6434
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.4812	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0821	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0336	0.0336
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3327	0.3761
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3327	0.3096
Brugia malayi	hypothetical protein	0.0182	0.8846	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0336	0.0336
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0028	0.0821	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2479	0.2802
Toxoplasma gondii	6-phosphofructokinase	0.0028	0.0821	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0105	0.4812	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0712	0.0805
Brugia malayi	hypothetical protein	0.0017	0.0227	0.0177
Brugia malayi	hypothetical protein	0.0026	0.0712	0.0729
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3327	0.3096
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.4812	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0136	0.6434	0.7251
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0336	0.03
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0703	0.0719
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0336	0.0336
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3327	0.371
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.3046	0.5583
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2479	0.2743
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0028	0.0821	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.6434	0.6311
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.6434	0.6434
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3327	0.3761
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0028	0.0821	0.5
Mycobacterium ulcerans	6-phosphofructokinase	0.0105	0.4812	0.5
Brugia malayi	intermediate filament protein	0.0026	0.0703	0.0719
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Schistosoma mansoni	chromobox protein	0.0071	0.3046	0.2804
Echinococcus granulosus	lamin dm0	0.0026	0.0703	0.0703
Echinococcus multilocularis	chromobox protein 1	0.0071	0.3046	0.3046
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3327	0.3096
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0336	0.038
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0105	0.4812	0.5
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.4812	0.544
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0028	0.0821	0.5
Schistosoma mansoni	lamin	0.0026	0.0703	0.038
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0336	0.0336
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0703	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0182	0.8846	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Echinococcus multilocularis	chromobox protein 1	0.0071	0.3046	0.3046
Echinococcus multilocularis	geminin	0.0205	1	1
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0821	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0336	0.03
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.4812	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.4812	0.544
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0703	0.038
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0821	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1487	0.1191
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	chromobox protein	0.0071	0.3046	0.2804
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0336	0.038
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3327	0.3096
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0028	0.0821	0.002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0136	0.6434	0.7273
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3327	0.3327
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.4812	0.4632
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0821	0.002
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.4812	1
Echinococcus multilocularis	musashi	0.0026	0.0703	0.0703
Echinococcus granulosus	6 phosphofructokinase	0.0105	0.4812	0.4812
Echinococcus granulosus	lamin	0.0026	0.0703	0.0703
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2479	0.2743
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0703	0.0795
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.4812	1
Echinococcus multilocularis	lamin	0.0026	0.0703	0.0703
Brugia malayi	Heterochromatin protein 1	0.0071	0.3046	0.3389
Toxoplasma gondii	phosphofructokinase PFKII	0.0028	0.0821	1
Onchocerca volvulus		0.0031	0.0971	0.0328
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.3046	0.5583
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0679	0.0767
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.6434	0.6434
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3327	0.3327
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0336	0.0336
Brugia malayi	phosphofructokinase	0.0105	0.4812	0.5402
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.4812	1
Leishmania major	ATP-dependent phosphofructokinase	0.0105	0.4812	1
Brugia malayi	6-phosphofructokinase	0.0105	0.4812	0.5402

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 55.7 um	PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]	ChEMBL.	No reference
EC50 (functional)	> 55.7 um	PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]	ChEMBL.	No reference
Potency (functional)	0.13 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 (functional)	3.9811 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1301266

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1200955