Detailed information for compound 1593478

Basic information

Technical information
  • TDR Targets ID: 1593478
  • Name: methyl 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3 -methoxy-3-oxopropyl)-2,3-dihydro-1-benzofura n-3-carboxylate
  • MW: 388.368 | Formula: C20H20O8
  • H donors: 3 H acceptors: 5 LogP: 2.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1C(Oc2c1cc(CCC(=O)OC)cc2O)c1ccc(c(c1)O)O
  • InChi: 1S/C20H20O8/c1-26-16(24)6-3-10-7-12-17(20(25)27-2)18(28-19(12)15(23)8-10)11-4-5-13(21)14(22)9-11/h4-5,7-9,17-18,21-23H,3,6H2,1-2H3
  • InChiKey: OSQXDMXNVSJFCV-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3-methoxy-3-oxo-propyl)-2,3-dihydrobenzofuran-3-carboxylate
  • 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3-methoxy-3-oxopropyl)-2,3-dihydrobenzofuran-3-carboxylic acid methyl ester
  • 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3-keto-3-methoxy-propyl)-2,3-dihydrobenzofuran-3-carboxylic acid methyl ester
  • methyl 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3-methoxy-3-oxo-propyl)-2,3-dihydro-1-benzofuran-3-carboxylate
  • NCI60_026587
  • NSC675004

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
Toxoplasma gondii PAN domain-containing protein 0.1393 0.3016 0.5
Onchocerca volvulus 0.0304 0.0295 0.5979
Echinococcus granulosus biogenic amine 5HT receptor 0.2616 0.6074 1
Loa Loa (eye worm) hypothetical protein 0.4186 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0384 0.0493 0.0493
Loa Loa (eye worm) hypothetical protein 0.2616 0.6074 0.6074
Echinococcus multilocularis serotonin receptor 0.2616 0.6074 1
Toxoplasma gondii PAN domain-containing protein 0.1393 0.3016 0.5
Loa Loa (eye worm) hypothetical protein 0.341 0.8059 0.8059
Onchocerca volvulus 0.0384 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.0493 0.0493
Loa Loa (eye worm) hypothetical protein 0.0384 0.0493 0.0493
Brugia malayi Trypsin family protein 0.0384 0.0493 0.0493
Echinococcus multilocularis serotonin receptor 0.2616 0.6074 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.4186 1 1
Loa Loa (eye worm) hypothetical protein 0.4186 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0384 0.0493 0.0493
Schistosoma mansoni biogenic amine (5HT) receptor 0.2616 0.6074 0.6074
Loa Loa (eye worm) hypothetical protein 0.2616 0.6074 0.6074

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.722 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) -5.593 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) -5.392 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) -5.157 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
GI50 (functional) -5.016 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) -4.66 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) -4.582 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) -4.575 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) -4.473 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) -4.378 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) -4.357 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

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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