Detailed information for compound 143494

Basic information

Technical information
  • TDR Targets ID: 143494
  • Name: (7-acetyloxy-4-methyl-2-oxochromen-8-yl) acet ate
  • MW: 276.241 | Formula: C14H12O6
  • H donors: 0 H acceptors: 3 LogP: 1.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1c(ccc2c1oc(=O)cc2C)OC(=O)C
  • InChi: 1S/C14H12O6/c1-7-6-12(17)20-13-10(7)4-5-11(18-8(2)15)14(13)19-9(3)16/h4-6H,1-3H3
  • InChiKey: BENRIKOGQFXSRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (7-acetoxy-4-methyl-2-oxo-chromen-8-yl) acetate
  • acetic acid (7-acetoxy-4-methyl-2-oxo-1-benzopyran-8-yl) ester
  • (7-acetyloxy-4-methyl-2-oxo-chromen-8-yl) ethanoate
  • acetic acid (7-acetoxy-2-keto-4-methyl-chromen-8-yl) ester
  • 7,8-diacetoxy-4-methylcoumarin
  • acetic acid (7-acetoxy-4-methyl-2-oxo-8-chromenyl) ester
  • ZINC00303890
  • 7-(Acetyloxy)-4-methyl-2-oxo-2H-chromen-8-yl acetate
  • AIDS-150751
  • AIDS150751
  • NSC688794
  • Oprea1_472625
  • NCI60_031992

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 0.0156 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0156 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0156 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0156 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0156 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0156 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0156 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0156 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0156 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0156 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0156 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) = 10.2 % Influence of the compound (2 uM) on transacetylase catalyzed time dependent activation of NADPH cytochrome C reductase at pre-incubation time being 5 mins ChEMBL. 12182864
Activation (functional) = 18.9 % Influence of the compound (2 uM) on transacetylase catalyzed time dependent activation of NADPH cytochrome C reductase at pre-incubation time being 10 mins ChEMBL. 12182864
Activation (functional) = 39.9 % Influence of the compound (2 uM) on transacetylase catalyzed time dependent activation of NADPH cytochrome C reductase at pre-incubation time being 20 mins ChEMBL. 12182864
Activation (functional) = 57.6 % Influence of the compound (2 uM) on transacetylase catalyzed time dependent activation of NADPH cytochrome C reductase at pre-incubation time being 30 mins ChEMBL. 12182864
Activity (functional) = 2.25 Effect of compound on AFB1-induced micronuclei formation in rat bone marrow cells (Activity : Micronucletaed cells/1000 cells) ChEMBL. 12182864
Activity (functional) = 3.75 Effect of compound on AFB1-induced micronuclei formation in rat bone marrow cells in the presence of AFB1 (Activity : Micronucletaed cells/1000 cells) ChEMBL. 12182864
Activity (binding) = 25.82 % Effect on TAase activity assessed as activitation of liver microsomal NADPH cytochrome P450 at 5 uM ChEMBL. 17182154
GI50 (functional) -4.755 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) -4.576 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) -4.571 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) -4.548 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) -4.536 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) -4.423 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) -4.238 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 SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
Inhibition (binding) = 15.16 % Effect on TAase activity assessed as inhibition of GST in liver microsome at 50 uM ChEMBL. 17182154
Inhibition (binding) = 19 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 10 mins ChEMBL. 12182864
Inhibition (binding) = 19 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 10 mins ChEMBL. 12182864
Inhibition (binding) = 37.5 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 20 mins ChEMBL. 12182864
Inhibition (binding) = 37.5 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 20 mins ChEMBL. 12182864
Inhibition (binding) = 56.8 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 30 mins ChEMBL. 12182864
Inhibition (binding) = 56.8 % The compound was evaluated for in Vitro binding of AFB1 to DNA in rat liver microsomes; Pre-incubation time being 30 mins ChEMBL. 12182864
Inhibition (binding) = 58.4 % Inhibition of liver microsomal EROD at 25 uM ChEMBL. 17182154
Inhibition (functional) = 65 % Inhibition of micronuclei formation in benzene-induced in Wistar Albino rat bone marrow cells at 300 mg/ kg, ip after 1 hr ChEMBL. 17182154

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

2 literature references were collected for this gene.

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