Detailed information for compound 1608598

Basic information

Technical information
  • TDR Targets ID: 1608598
  • Name: methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3 -methoxy-3-oxopropyl)-2,3-dihydro-1-benzofura n-3-carboxylate
  • MW: 430.448 | Formula: C23H26O8
  • H donors: 0 H acceptors: 2 LogP: 3.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCc1cc(OC)c2c(c1)C(C(=O)OC)C(O2)c1ccc(c(c1)OC)OC
  • InChi: 1S/C23H26O8/c1-26-16-8-7-14(12-17(16)27-2)21-20(23(25)30-5)15-10-13(6-9-19(24)29-4)11-18(28-3)22(15)31-21/h7-8,10-12,20-21H,6,9H2,1-5H3
  • InChiKey: VYPDDYLRLTWJLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxo-propyl)-2,3-dihydrobenzofuran-3-carboxylate
  • 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydrobenzofuran-3-carboxylic acid methyl ester
  • 2-(3,4-dimethoxyphenyl)-5-(3-keto-3-methoxy-propyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid methyl ester
  • methyl 2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-methoxy-3-oxo-propyl)-2,3-dihydro-1-benzofuran-3-carboxylate
  • NCI60_026582
  • NCI60_026583

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0053 0.0816 0.1407
Echinococcus multilocularis SWI:SNF matrix associated 0.0242 0.5222 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1152 0.1152
Plasmodium falciparum glutathione reductase 0.014 0.2836 0.4718
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1152 0.1152
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0242 0.5222 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1584 0.2732
Toxoplasma gondii thioredoxin reductase 0.014 0.2836 0.5135
Loa Loa (eye worm) hypothetical protein 0.0086 0.1584 0.2732
Plasmodium vivax thioredoxin reductase, putative 0.014 0.2836 0.5135
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0086 0.1584 0.3034
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0354 0.7843 1
Plasmodium vivax hypothetical protein, conserved 0.0242 0.5222 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0086 0.1584 0.3034
Schistosoma mansoni fusion 0.0086 0.1584 0.1584
Schistosoma mansoni hypothetical protein 0.0036 0.0424 0.0424
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.014 0.2836 0.2985
Brugia malayi YY1-associated factor 2 0.0086 0.1584 0.2732
Onchocerca volvulus 0.0086 0.1584 0.2458
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0242 0.5222 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0086 0.1584 0.4124
Schistosoma mansoni hypothetical protein 0.0242 0.5222 0.5222
Schistosoma mansoni hypothetical protein 0.0242 0.5222 0.5222
Leishmania major trypanothione reductase 0.014 0.2836 1
Loa Loa (eye worm) transcription factor SMAD2 0.0267 0.5799 1
Onchocerca volvulus 0.0086 0.1584 0.2458
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0816 0.1407
Treponema pallidum NADH oxidase 0.0048 0.0706 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.1584 0.2732
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0354 0.7843 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0319 0.7013 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0319 0.7013 0.8837
Chlamydia trachomatis SWIB complex protein 0.0242 0.5222 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.1584 0.2732
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0242 0.5222 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0319 0.0319
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1152 0.1152
Schistosoma mansoni hypothetical protein 0.0086 0.1584 0.1584
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0086 0.1584 0.4124
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0319 0.061
Onchocerca volvulus 0.0086 0.1584 0.2458
Toxoplasma gondii NADPH-glutathione reductase 0.0048 0.0706 0.079
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0319 0.0319
Trichomonas vaginalis conserved hypothetical protein 0.0242 0.5222 0.9483
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0086 0.1584 0.2732
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.1584 0.4124
Trichomonas vaginalis set domain proteins, putative 0.0252 0.5468 1
Brugia malayi brahma associated protein 60 kDa 0.0242 0.5222 0.9005
Echinococcus granulosus thioredoxin glutathione reductase 0.0141 0.2863 0.5482
Schistosoma mansoni hypothetical protein 0.0242 0.5222 0.5222
Loa Loa (eye worm) hypothetical protein 0.0086 0.1584 0.2732
Leishmania major hypothetical protein, conserved 0.0086 0.1584 0.4124
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0086 0.1584 0.2582
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.0706 0.5
Loa Loa (eye worm) brahma associated protein 0.0242 0.5222 0.9005
Mycobacterium tuberculosis Probable reductase 0.0319 0.7013 0.8837
Trypanosoma brucei trypanothione reductase 0.014 0.2836 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0086 0.1584 0.4124
Echinococcus granulosus Zinc finger RanBP2 type 0.0086 0.1584 0.3034
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1152 0.2205
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0319 0.0319
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1152 0.1986
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0242 0.5222 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0816 0.1407
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0816 0.1407
Loa Loa (eye worm) hypothetical protein 0.0036 0.0424 0.0731
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0424 0.0731
Trypanosoma cruzi WLM domain containing protein, putative 0.0086 0.1584 0.4124
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.1584 0.4124
Loa Loa (eye worm) RNA binding protein 0.0067 0.1152 0.1986
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0086 0.1584 0.2732
Mycobacterium tuberculosis Probable oxidoreductase 0.0354 0.7843 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0319 0.061
Chlamydia trachomatis DNA topoisomerase I 0.0242 0.5222 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0048 0.0706 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.1152 0.2205
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.0706 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0319 0.0549
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0048 0.0706 0.079
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0048 0.0706 0.079
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0319 0.7013 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0141 0.2863 0.5482
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0319 0.7013 0.8837
Brugia malayi glutathione reductase 0.014 0.2836 0.4891
Echinococcus multilocularis ring and YY1 binding protein 0.0086 0.1584 0.3034
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1152 0.1986
Echinococcus granulosus zinc finger protein Ran binding 0.0086 0.1584 0.3034
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0086 0.1584 0.2458
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0319 0.061
Brugia malayi MH2 domain containing protein 0.0267 0.5799 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0242 0.5222 0.9005
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0048 0.0706 0.079
Brugia malayi Pre-SET motif family protein 0.0032 0.0319 0.0549
Echinococcus granulosus ring and YY1 binding protein 0.0086 0.1584 0.3034
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0319 0.7013 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0048 0.0706 0.1352
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0086 0.1584 0.4124
Echinococcus multilocularis SWI:SNF matrix associated 0.0242 0.5222 1
Brugia malayi TAR-binding protein 0.0067 0.1152 0.1986
Loa Loa (eye worm) MH2 domain-containing protein 0.0267 0.5799 1
Schistosoma mansoni zinc finger protein 0.0086 0.1584 0.1584
Trypanosoma brucei hypothetical protein, conserved 0.0086 0.1584 0.4124
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0354 0.7843 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0086 0.1584 0.2732
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1152 0.1986
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.4753 0.8196
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0086 0.1584 0.4124
Leishmania major hypothetical protein, conserved 0.0086 0.1584 0.4124
Brugia malayi RNA binding protein 0.0067 0.1152 0.1986
Brugia malayi Thioredoxin reductase 0.014 0.2836 0.4891
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0086 0.1584 0.2732
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0242 0.5222 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0086 0.1584 0.4124
Echinococcus multilocularis SWI:SNF matrix associated 0.0242 0.5222 1
Leishmania major hypothetical protein, conserved 0.0086 0.1584 0.4124
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0036 0.0406 0.07
Schistosoma mansoni brg-1 associated factor 0.0242 0.5222 0.5222
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1152 0.1152
Trypanosoma cruzi trypanothione reductase, putative 0.014 0.2836 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0036 0.0406 0.07
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0048 0.0706 0.5
Plasmodium falciparum thioredoxin reductase 0.014 0.2836 0.4718
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0086 0.1584 0.4124
Loa Loa (eye worm) glutathione reductase 0.014 0.2836 0.4891
Onchocerca volvulus 0.0086 0.1584 0.2458
Leishmania major hypothetical protein, conserved 0.0086 0.1584 0.4124
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0048 0.0706 0.0706
Trypanosoma brucei hypothetical protein, conserved 0.0086 0.1584 0.4124
Leishmania major hypothetical protein, conserved 0.0086 0.1584 0.4124
Toxoplasma gondii ran binding protein 0.0086 0.1584 0.2582
Echinococcus granulosus SWI:SNF matrix associated 0.0242 0.5222 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0086 0.1584 0.3034
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0048 0.0706 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0242 0.5222 1
Plasmodium vivax glutathione reductase, putative 0.014 0.2836 0.5135
Trypanosoma cruzi WLM domain containing protein, putative 0.0086 0.1584 0.4124
Loa Loa (eye worm) thioredoxin reductase 0.014 0.2836 0.4891
Brugia malayi Pre-SET motif family protein 0.0222 0.4753 0.8196
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0048 0.0706 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0291 0.0558
Onchocerca volvulus 0.0242 0.5222 0.9522
Onchocerca volvulus 0.0252 0.5468 1
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0086 0.1584 0.1945
Brugia malayi brahma associated protein 60 kDa 0.0242 0.5222 0.9005
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0086 0.1584 0.3034
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0319 0.0319
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0242 0.5222 1
Schistosoma mansoni RNA binding protein 0.0086 0.1584 0.1584
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1152 0.1152
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0048 0.0706 0.1352
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.1584 0.4124
Schistosoma mansoni TRABID protein (C64 family) 0.0086 0.1584 0.1584
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0242 0.5222 0.9005
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0048 0.0706 0.1217

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.521 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) -5.465 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) -4.956 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) -4.919 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.434 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) -4.315 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
GI50 (functional) -4.228 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) -4.205 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) -4.149 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) -4.122 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) -4.071 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) -4.019 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 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 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 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 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 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 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
GI50 (functional) -4 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 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma 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

Bibliographic References

No literature references available for this target.

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