Detailed information for compound 1234543

Basic information

Technical information
  • TDR Targets ID: 1234543
  • Name: 2-(4-methoxyphenoxy)-6-methyl-8-[[(2R)-oxolan -2-yl]methyl]pteridin-7-one
  • MW: 368.387 | Formula: C19H20N4O4
  • H donors: 0 H acceptors: 3 LogP: 1.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Oc1ncc2c(n1)n(C[C@H]1CCCO1)c(=O)c(n2)C
  • InChi: 1S/C19H20N4O4/c1-12-18(24)23(11-15-4-3-9-26-15)17-16(21-12)10-20-19(22-17)27-14-7-5-13(25-2)6-8-14/h5-8,10,15H,3-4,9,11H2,1-2H3/t15-/m1/s1
  • InChiKey: PGDKVTCOLLCAMC-OAHLLOKOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methoxyphenoxy)-6-methyl-8-[[(2R)-tetrahydrofuran-2-yl]methyl]pteridin-7-one
  • 2-(4-methoxyphenoxy)-6-methyl-8-[[(2R)-2-tetrahydrofuranyl]methyl]-7-pteridinone
  • 2-(4-methoxyphenoxy)-6-methyl-8-(tetrahydrofurfuryl)pteridin-7-one
  • NCGC00012031
  • PCOP-695823

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii AGC kinase 0.0174 1 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0116 0.6234 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.006 0.2617 0.0111
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.006 0.2617 0.2617
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0116 0.6234 0.5
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.006 0.2617 0.2617
Brugia malayi Protein kinase domain containing protein 0.006 0.2617 0.2617
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0174 1 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.006 0.2617 0.2617
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0116 0.6234 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0174 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0116 0.6234 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0116 0.6234 1
Echinococcus multilocularis nervana 2 0.0115 0.6151 0.977
Entamoeba histolytica PH domain containing protein kinase, putative 0.0116 0.6234 0.4899
Trichomonas vaginalis AGC family protein kinase 0.006 0.2617 0.0111
Trichomonas vaginalis AGC family protein kinase 0.006 0.2617 0.0111
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0116 0.6234 0.5
Entamoeba histolytica protein kinase, putative 0.0174 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.006 0.2617 0.2617
Echinococcus granulosus serine/threonine protein kinase 0.0116 0.6234 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2617 0.2617
Brugia malayi Protein kinase domain containing protein 0.0174 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0116 0.6234 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0115 0.6151 0.977
Trichomonas vaginalis AGC family protein kinase 0.006 0.2617 0.0111
Entamoeba histolytica PH domain containing protein kinase, putative 0.0116 0.6234 0.4899
Schistosoma mansoni serine/threonine-protein kinase 0.0116 0.6234 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0174 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0116 0.6234 1
Entamoeba histolytica protein kinase, putative 0.0174 1 1
Giardia lamblia Kinase, AGC PKA 0.0116 0.6234 0.5
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.0115 0.6151 0.977
Leishmania major cytochrome p450-like protein 0.0019 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Trypanosoma cruzi Protein kinase B 0.0116 0.6234 1
Echinococcus granulosus nervana 2 0.0115 0.6151 0.977
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.006 0.2617 0.2617
Echinococcus multilocularis nervana 2 0.0115 0.6151 0.977
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0115 0.6151 0.977
Echinococcus granulosus nervana 2 0.0115 0.6151 0.977
Entamoeba histolytica protein kinase, putative 0.0174 1 1
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Brugia malayi protein kinase C II. 0.006 0.2617 0.2617
Brugia malayi Hr1 repeat family protein 0.006 0.2617 0.2617
Loa Loa (eye worm) AGC/NDR protein kinase 0.006 0.2617 0.2617
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0115 0.6151 0.977
Trichomonas vaginalis AGC family protein kinase 0.0174 1 1
Entamoeba histolytica protein kinase 2, putative 0.0116 0.6234 0.4899
Brugia malayi Protein kinase domain containing protein 0.006 0.2617 0.2617
Echinococcus multilocularis rac serine:threonine kinase 0.0116 0.6234 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 39.81071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (ADMET) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] 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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