Detailed information for compound 1316380

Basic information

Technical information
  • TDR Targets ID: 1316380
  • Name: (2-methoxy-4-methoxycarbonylphenyl) 3,4-dimet hoxybenzoate
  • MW: 346.331 | Formula: C18H18O7
  • H donors: 0 H acceptors: 2 LogP: 3.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC(=O)c1ccc(c(c1)OC)OC)C(=O)OC
  • InChi: 1S/C18H18O7/c1-21-13-7-5-12(10-15(13)22-2)18(20)25-14-8-6-11(17(19)24-4)9-16(14)23-3/h5-10H,1-4H3
  • InChiKey: HRXBDFBHZFNGRK-UHFFFAOYSA-N  

Network

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Synonyms

  • (2-methoxy-4-methoxycarbonyl-phenyl) 3,4-dimethoxybenzoate
  • 3,4-dimethoxybenzoic acid (2-methoxy-4-methoxycarbonylphenyl) ester
  • 3,4-dimethoxybenzoic acid (4-carbomethoxy-2-methoxy-phenyl) ester
  • STK044623
  • MLS000027642
  • ZINC00487807
  • SMR000037181

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

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
Leishmania major carbonic anhydrase-like protein 0.1555 0.8275 0.8137
Echinococcus multilocularis carbonic anhydrase 0.0699 0.3502 0.4121
Schistosoma mansoni carbonic anhydrase-related 0.0699 0.3502 0.3399
Plasmodium falciparum carbonic anhydrase 0.0699 0.3502 0.5
Brugia malayi gamma-secretase subunit pen-2 0.0192 0.0671 0.0811
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1555 0.8275 0.8248
Echinococcus multilocularis carbonic anhydrase 0.0699 0.3502 0.4121
Brugia malayi Presenilin family protein 0.0204 0.0741 0.0896
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0696 0.348 0.4689
Brugia malayi gamma-secretase subunit aph-1 0.0487 0.232 0.2803
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1169 0.612 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0487 0.232 0.2198
Echinococcus granulosus carbonic anhydrase II 0.1555 0.8275 1
Echinococcus granulosus carbonic anhydrase 0.0699 0.3502 0.4121
Brugia malayi hypothetical protein 0.01 0.0156 0.0189
Schistosoma mansoni hypothetical protein 0.0699 0.3502 0.3399
Echinococcus multilocularis carbonic anhydrase 0.0699 0.3502 0.4121
Schistosoma mansoni carbonic anhydrase 0.0699 0.3502 0.3399
Echinococcus granulosus carbonic anhydrase 0.0699 0.3502 0.4121
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0699 0.3502 0.4232
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0204 0.0741 0.0106
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0699 0.3502 0.4232
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1864 1 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0741 0.0673
Trichomonas vaginalis conserved hypothetical protein 0.1658 0.8847 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0741 0.0673
Schistosoma mansoni carbonic anhydrase-related 0.0699 0.3502 0.3399
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0192 0.0671 0.0811
Loa Loa (eye worm) hypothetical protein 0.01 0.0156 0.0189
Loa Loa (eye worm) carbonic anhydrase 3 0.1555 0.8275 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0204 0.0741 0.0106
Loa Loa (eye worm) hypothetical protein 0.0699 0.3502 0.4232
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1555 0.8275 0.8248
Trypanosoma brucei carbonic anhydrase-like protein 0.1555 0.8275 1
Echinococcus granulosus presenilin 0.0204 0.0741 0.072
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0741 0.0673
Echinococcus multilocularis gamma secretase subunit aph 1 0.0487 0.232 0.2665
Schistosoma mansoni carbonic anhydrase-related 0.0699 0.3502 0.3399
Echinococcus multilocularis presenilin 0.0204 0.0741 0.072
Toxoplasma gondii hypothetical protein 0.0699 0.3502 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0962 0.4967 0.7679
Echinococcus multilocularis carbonic anhydrase II 0.1555 0.8275 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1555 0.8275 1
Loa Loa (eye worm) hypothetical protein 0.0699 0.3502 0.4232
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0699 0.3502 0.4232
Brugia malayi hypothetical protein 0.01 0.0156 0.0189
Trichomonas vaginalis conserved hypothetical protein 0.1658 0.8847 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0699 0.3502 0.4232
Echinococcus granulosus gamma secretase subunit aph 1 0.0487 0.232 0.2665
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0487 0.232 0.2803
Mycobacterium ulcerans carbonic anhydrase 0.1864 1 1
Echinococcus granulosus carbonic anhydrase 0.0699 0.3502 0.4121
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0699 0.3502 0.4232
Loa Loa (eye worm) hypothetical protein 0.0699 0.3502 0.4232
Echinococcus granulosus presenilin enhancer 2 0.0192 0.0671 0.0634
Echinococcus multilocularis presenilin enhancer 2 0.0192 0.0671 0.0634
Leishmania major carbonic anhydrase family protein, putative 0.1864 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1555 0.8275 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0204 0.0741 0.0594
Schistosoma mansoni carbonic anhydrase 0.1864 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0699 0.3502 0.4232
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1555 0.8275 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0204 0.0741 0.0106
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1555 0.8275 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1555 0.8275 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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) 32.6427 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

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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