Detailed information for compound 829724

Basic information

Technical information
  • TDR Targets ID: 829724
  • Name: 2-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxopyra no[5,6-f][1]benzoxol-6-yl]acetic acid
  • MW: 378.375 | Formula: C22H18O6
  • H donors: 1 H acceptors: 3 LogP: 3.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)CC(=O)O
  • InChi: 1S/C22H18O6/c1-11-15-8-17-18(13-4-6-14(26-3)7-5-13)10-27-20(17)12(2)21(15)28-22(25)16(11)9-19(23)24/h4-8,10H,9H2,1-3H3,(H,23,24)
  • InChiKey: RLURSWVYKIBSLE-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxo-pyrano[5,6-f]benzofuran-6-yl]acetic acid
  • 2-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxo-6-pyrano[5,6-f]benzofuranyl]acetic acid
  • 2-[7-keto-3-(4-methoxyphenyl)-5,9-dimethyl-pyrano[5,6-f]benzofuran-6-yl]acetic acid
  • 2-[3-(4-methoxyphenyl)-5,9-dimethyl-7-oxo-pyrano[5,6-f][1]benzoxol-6-yl]ethanoic acid
  • STOCK1N-35534

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245

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
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0426 0.7224 0.7224
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0264 0.3546 0.3546
Mycobacterium ulcerans glutaminase 0.033 0.5044 0.5044
Leishmania major proteasome beta 2 subunit, putative 0.0264 0.3546 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) 0.0549 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0549 1 1
Loa Loa (eye worm) glutaminase 2 0.033 0.5044 0.5044
Loa Loa (eye worm) proteasome subunit beta type 1 0.0426 0.7224 0.7224
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0549 1 1
Brugia malayi glutaminase DH11.1 0.033 0.5044 0.5044
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0549 1 1
Onchocerca volvulus Notchless protein homolog 0.0108 0 0.5
Loa Loa (eye worm) proteasome subunit beta type 2 0.0264 0.3546 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0426 0.7224 0.7224
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0264 0.3546 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0549 1 1
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0264 0.3546 0.3546
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0426 0.7224 0.7224
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0549 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0426 0.7224 0.7224
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0549 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0426 0.7224 0.7224
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0264 0.3546 0.3546
Schistosoma mansoni glutaminase 0.033 0.5044 0.5044
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0264 0.3546 0.3546
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0549 1 1
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0264 0.3546 0.3546
Echinococcus granulosus proteasome prosome macropain 0.0549 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0108 0 0.5
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0426 0.7224 0.7224
Brugia malayi proteasome subunit beta type 1 0.0426 0.7224 0.7224
Giardia lamblia Proteasome subunit beta type 1 0.0426 0.7224 0.7224
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0426 0.7224 0.7224
Trypanosoma brucei proteasome beta 6 subunit 0.0426 0.7224 0.7224
Mycobacterium ulcerans proteasome PrcB 0.0549 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0264 0.3546 0.3546
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0264 0.3546 0.3546
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0426 0.7224 0.7224
Plasmodium falciparum proteasome subunit beta type-5 0.0549 1 1
Loa Loa (eye worm) glutaminase 0.033 0.5044 0.5044
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0264 0.3546 0.3546
Plasmodium vivax proteasome subunit beta type-2, putative 0.0264 0.3546 0.3546
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0264 0.3546 0.3546
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0549 1 1
Brugia malayi proteasome subunit beta type 2 0.0264 0.3546 0.3546
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0426 0.7224 0.7224
Leishmania major proteasome beta 5 subunit, putative 0.0549 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0549 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0426 0.7224 0.7224
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0264 0.3546 0.3546
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0549 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0549 1 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0426 0.7224 0.7224
Trypanosoma cruzi 20S proteasome subunit 0.0264 0.3546 0.3546
Trichomonas vaginalis glutaminase, putative 0.033 0.5044 0.5044
Toxoplasma gondii proteasome subunit beta type, putative 0.0549 1 1
Giardia lamblia Proteasome subunit beta type 2 0.0264 0.3546 0.3546

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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