TDR Targets

Basic information

Technical information

TDR Targets ID: 1202739
Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8- (pyrrolidin-1-ylmethyl)chromen-2-one
MW: 395.448 | Formula: C23H25NO5
H donors: 1 H acceptors: 2 LogP: 3.37 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)ccc(c2CN1CCCC1)O
InChi: 1S/C23H25NO5/c1-14-16-7-8-18(25)17(13-24-10-4-5-11-24)22(16)29-23(26)21(14)15-6-9-19(27-2)20(12-15)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
InChiKey: RAKHBBUGGJUOBF-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

3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(1-pyrrolidinylmethyl)-2-chromenone
3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)coumarin
G856-2784
NCGC00135765-01

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0177	0.0018
Schistosoma mansoni	hypothetical protein	0.0049	0.0871	0.1288
Schistosoma mansoni	alpha-glucosidase	0.0142	0.3657	0.9662
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0628	0.013
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0047	0.083	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0539	0.556
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0505	0.0102
Onchocerca volvulus		0.0052	0.0961	0.0642
Schistosoma mansoni	thyroid hormone receptor	0.0146	0.377	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Entamoeba histolytica	hypothetical protein	0.0041	0.0628	0.3794
Brugia malayi	hypothetical protein	0.0041	0.0628	0.0303
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0047	0.083	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0177	0.0018
Trypanosoma cruzi	target of rapamycin kinase 3	0.0038	0.054	0.108
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0047	0.083	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.083	1
Echinococcus granulosus	survival motor neuron protein 1	0.0239	0.6571	0.6389
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0332	0.2387
Loa Loa (eye worm)	hypothetical protein	0.005	0.092	0.0779
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0539	0.556
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0505	0.5043
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.4344	0.4043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.083	1
Schistosoma mansoni	alpha glucosidase	0.0037	0.0505	0.0189
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0505	0.5043
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0047	0.083	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0135	0.3446	0.3097
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0022	0.0082	0.0985
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0047	0.083	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0047	0.083	0.0631
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.025	0.1138
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0146	0.377	0.3438
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0505	0.5043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0539	0.556
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0047	0.083	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0628	0.3794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0539	0.556
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0505	0.5043
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0047	0.083	0.1163
Trypanosoma brucei	glucosidase, putative	0.0037	0.0505	0.6092
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0505	0.5043
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0871	0.0699
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0505	0.5043
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0961	0.1557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0622	0.6827
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0505	0.5043
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0135	0.3446	0.3097
Loa Loa (eye worm)	hypothetical protein	0.0239	0.6571	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0505	0.5043
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0505	0.0102
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0165	0.4344	0.4043
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.092	0.0779
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.3296	0.4656
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0038	0.054	0.108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0177	0.0018
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0871	0.1288
Echinococcus multilocularis	survival motor neuron protein 1	0.0239	0.6571	0.6389
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0505	0.5043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0539	0.556
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0258	0.1267
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.092	0.0779
Entamoeba histolytica	hypothetical protein	0.0041	0.0628	0.3794
Onchocerca volvulus		0.0095	0.2264	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0362	0.2856
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0165	0.4344	0.6366
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0047	0.083	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Schistosoma mansoni	thyroid hormone receptor	0.0146	0.377	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0047	0.083	0.0341
Schistosoma mansoni	hypothetical protein	0.0135	0.3446	0.9026
Giardia lamblia	GTOR	0.0047	0.083	0.5
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0961	0.0845
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.092	0.0779
Brugia malayi	MH2 domain containing protein	0.013	0.3296	0.4656
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0628	0.013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0628	0.0558
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0505	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0628	0.3794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.083	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0047	0.083	0.0341
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.3296	0.4656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0258	0.1267
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0165	0.4344	0.6366
Schistosoma mansoni	alpha-glucosidase	0.0142	0.3657	0.9662
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0258	0.1267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0047	0.083	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0047	0.083	0.0631
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0038	0.054	0.6514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.025	0.1138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0466	0.444
Brugia malayi	hypothetical protein	0.0239	0.6571	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0628	0.0558
Echinococcus granulosus	lysosomal alpha glucosidase	0.0165	0.4344	0.4043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0177	0.0018
Echinococcus multilocularis	tumor protein p63	0.0354	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1333764

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 1202739