TDR Targets

Basic information

Technical information

TDR Targets ID: 1648447
Name: (3R,4R)-3-[(3-bromophenyl)methyl]-4-[(3,4-dim ethoxyphenyl)methyl]oxolan-2-one
MW: 405.282 | Formula: C20H21BrO4
H donors: 0 H acceptors: 1 LogP: 4.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cccc(c1)Br
InChi: 1S/C20H21BrO4/c1-23-18-7-6-14(11-19(18)24-2)8-15-12-25-20(22)17(15)10-13-4-3-5-16(21)9-13/h3-7,9,11,15,17H,8,10,12H2,1-2H3/t15-,17+/m0/s1
InChiKey: UOYVNYXGIOTHLU-DOTOQJQBSA-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

(3R,4R)-3-[(3-bromophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one
(3R,4R)-3-[(3-bromophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-tetrahydrofuranone
(3R,4R)-3-(3-bromobenzyl)-4-(3,4-dimethoxybenzyl)tetrahydrofuran-2-one
NCI60_026679

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
Onchocerca volvulus		0.0041	0.0214	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0071	0.052	0.1447
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0655	0.6342	0.6342
Loa Loa (eye worm)	hypothetical protein	0.0031	0.012	0.0238
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0135	0.1152	0.1152
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0071	0.052	1
Brugia malayi	hypothetical protein	0.0027	0.0083	0.0383
Schistosoma mansoni	fkbp-rapamycin associated protein	0.004	0.0211	0.0844
Echinococcus granulosus	serine protein kinase ATM	0.004	0.0211	0.0211
Echinococcus multilocularis	serine protein kinase ATM	0.004	0.0211	0.0211
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0256	0.4786
Toxoplasma gondii	FATC domain-containing protein	0.004	0.0211	0.3247
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0026	0.0074	0.0178
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0071	0.052	0.2085
Trypanosoma brucei	PAB1-binding protein , putative	0.0042	0.0233	0.3739
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0256	0.4786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0233	0.0704
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0071	0.052	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.004	0.0209	0.0606
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	hypothetical protein	0.0269	0.2495	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.004	0.0211	0.265
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0071	0.052	0.2085
Echinococcus multilocularis	snurportin 1	0.0269	0.2495	0.2495
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0071	0.052	0.052
Toxoplasma gondii	LsmAD domain-containing protein	0.0042	0.0233	0.3739
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0269	0.2495	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0135	0.1152	0.1152
Entamoeba histolytica	hypothetical protein	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0071	0.052	0.052
Plasmodium falciparum	ataxin-2 like protein, putative	0.0042	0.0233	1
Brugia malayi	hypothetical protein	0.0042	0.0233	0.3051
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0071	0.052	0.1883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	tyrosine kinase	0.0133	0.1132	0.4538
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0074	0.1183
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0031	0.012	0.012
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0071	0.052	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0042	0.0233	0.0652
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.004	0.0211	0.0211
Brugia malayi	Tyrosine-protein kinase abl-1	0.0055	0.0357	0.5257
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.004	0.0209	0.2626
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0209	0.0839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0135	0.1152	0.4478
Loa Loa (eye worm)	phosphatidylinositol 3	0.0071	0.052	0.1883
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1023	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0071	0.052	0.8161
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0045	0.0256	0.4245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Brugia malayi	RNA, U transporter 1	0.0072	0.0526	0.8256
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0031	0.012	0.012
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0071	0.052	0.1506
Trypanosoma cruzi	target of rapamycin kinase 3	0.0071	0.052	0.1506
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0071	0.052	0.1447
Giardia lamblia	GTOR	0.0071	0.052	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0071	0.052	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0256	0.08
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0071	0.052	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0358	0.3374	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0319	0.1057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	cellular tumor antigen P53	0.0041	0.0214	0.0858
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0071	0.052	0.1506
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.004	0.0211	0.265
Trypanosoma cruzi	PAB1-binding protein , putative	0.0042	0.0233	0.0652
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.004	0.0211	0.0211
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Leishmania major	hypothetical protein, conserved	0.0042	0.0233	0.0626
Echinococcus granulosus	importin subunit beta 1	0.0025	0.0062	0.0062
Brugia malayi	Tyrosine-protein kinase abl-1	0.0082	0.0624	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0209	0.0209
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0042	0.0233	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0209	0.0209
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0071	0.052	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0209	0.0839
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Brugia malayi	FAT domain containing protein	0.0031	0.012	0.1033
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0209	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0214	0.0625
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0071	0.052	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0211	0.0612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0074	0.1183
Echinococcus granulosus	tumor protein p63	0.0277	0.2568	0.2568
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0074	0.005
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0071	0.052	0.1447
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.004	0.0211	0.3247
Entamoeba histolytica	protein kinase rad3, putative	0.004	0.0211	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	importin beta-1	0.0025	0.0062	0.0248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.004	0.0211	0.0844
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0071	0.052	0.052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0209	0.0839
Echinococcus multilocularis	tumor protein p63	0.0277	0.2568	0.2568
Echinococcus multilocularis	importin subunit beta 1	0.0025	0.0062	0.0062
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0055	0.0357	0.0357
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0042	0.0233	1
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.012	0.2087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0071	0.052	0.1447
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0045	0.0256	0.4245
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0071	0.052	0.8161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0071	0.052	0.1447
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0211	0.3882
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0071	0.052	0.052
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.004	0.0211	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0071	0.052	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.004	0.0211	0.0585
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0071	0.052	1
Echinococcus granulosus	snurportin 1	0.0269	0.2495	0.2495
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0071	0.052	0.1506
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0209	0.0209
Leishmania major	hypothetical protein, conserved	0.0371	0.3511	1
Schistosoma mansoni	hypothetical protein	0.0031	0.012	0.048

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.917	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.915	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.73	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.709	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.685	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.673	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.64	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.561	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.478	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	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: CHEMBL2006001

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 1648447