Detailed information for compound 1294930

Basic information

Technical information
  • TDR Targets ID: 1294930
  • Name: (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(dif luoromethoxy)-3-methoxybenzoate
  • MW: 404.361 | Formula: C21H18F2O6
  • H donors: 0 H acceptors: 2 LogP: 4.43 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC(F)F)C(=O)OCc1cc(=O)oc2c1ccc(c2C)C
  • InChi: 1S/C21H18F2O6/c1-11-4-6-15-14(9-18(24)29-19(15)12(11)2)10-27-20(25)13-5-7-16(28-21(22)23)17(8-13)26-3/h4-9,21H,10H2,1-3H3
  • InChiKey: ZYKCUNLYSFGRNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (7,8-dimethyl-2-oxo-chromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxy-benzoate
  • 4-(difluoromethoxy)-3-methoxybenzoic acid (7,8-dimethyl-2-oxo-4-chromenyl)methyl ester
  • 4-(difluoromethoxy)-3-methoxy-benzoic acid (2-keto-7,8-dimethyl-chromen-4-yl)methyl ester
  • ZINC04370156
  • T5403232

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0063 0.025 0.1746
Schistosoma mansoni patched 1 0.0051 0.0034 0.0155
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Brugia malayi RNA binding protein 0.0063 0.025 0.1243
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Schistosoma mansoni tar DNA-binding protein 0.0063 0.025 0.1151
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.1271 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.1271 0.7119
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Schistosoma mansoni purine nucleoside phosphorylase 0.0146 0.1772 0.8166
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.2202 0.2175
Schistosoma mansoni hypothetical protein 0.0168 0.217 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.025 0.1746
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Echinococcus multilocularis purine nucleoside phosphorylase 0.0116 0.1219 0.119
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.1271 0.1242
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Schistosoma mansoni tar DNA-binding protein 0.0063 0.025 0.1151
Brugia malayi TAR-binding protein 0.0063 0.025 0.1243
Echinococcus multilocularis tar DNA binding protein 0.0063 0.025 0.0217
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Trypanosoma cruzi hypothetical protein, conserved 0.0209 0.2914 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Loa Loa (eye worm) hypothetical protein 0.0062 0.0243 0.1691
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.025 0.1243
Schistosoma mansoni hypothetical protein 0.0168 0.217 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Leishmania major hypothetical protein, conserved 0.0217 0.306 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.2202 0.2175
Echinococcus multilocularis geminin 0.0168 0.217 0.2144
Schistosoma mansoni tar DNA-binding protein 0.0063 0.025 0.1151
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0116 0.1219 0.119
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0146 0.1772 0.5
Echinococcus multilocularis expressed conserved protein 0.0112 0.114 0.111
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0146 0.1772 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0146 0.1772 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0146 0.1772 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1219 0.9582
Loa Loa (eye worm) RNA binding protein 0.0063 0.025 0.1746
Echinococcus multilocularis protein dispatched 1 0.0058 0.0165 0.0132
Echinococcus granulosus geminin 0.0168 0.217 0.2144
Schistosoma mansoni tar DNA-binding protein 0.0063 0.025 0.1151
Echinococcus granulosus expressed conserved protein 0.0112 0.114 0.111
Schistosoma mansoni purine nucleoside phosphorylase 0.0146 0.1772 0.8166
Loa Loa (eye worm) hypothetical protein 0.0119 0.1271 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0146 0.1772 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Echinococcus granulosus tar DNA binding protein 0.0063 0.025 0.0217
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0146 0.1772 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0116 0.1219 0.119
Schistosoma mansoni tar DNA-binding protein 0.0063 0.025 0.1151
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1305 0.6012
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.1271 0.1242
Echinococcus multilocularis purine nucleoside phosphorylase 0.0146 0.1772 0.1744
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0146 0.1772 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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