Detailed information for compound 1440457

Basic information

Technical information
  • TDR Targets ID: 1440457
  • Name: 8-(2-methoxyethyl)-2-(phenylmethoxy)pteridin- 7-one
  • MW: 312.323 | Formula: C16H16N4O3
  • H donors: 0 H acceptors: 3 LogP: 1.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(=O)cnc2c1nc(OCc1ccccc1)nc2
  • InChi: 1S/C16H16N4O3/c1-22-8-7-20-14(21)10-17-13-9-18-16(19-15(13)20)23-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
  • InChiKey: ZYTWBCIMVDCZHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2-methoxyethyl)-2-(phenylmethoxy)-7-pteridinone
  • 2-(benzyloxy)-8-(2-methoxyethyl)pteridin-7-one
  • PCOP-70536
  • NCGC00010212

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major 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
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Candida albicans cytochrome P450 56 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
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) cytochrome P450 family protein 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
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 donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense cytochrome P450, putative 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
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi Cytochrome P450 family 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 similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Trypanosoma brucei gambiense cytochrome P450, putative 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 brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.2765 0.2953
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.7799 0.7519
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2765 0.1844
Schistosoma mansoni DNA polymerase eta 0.0017 0.1129 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.2765 0.2953
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2765 0.2953
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2765 0.2953
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.667 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.667 1
Mycobacterium ulcerans DNA polymerase IV 0.005 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0025 0.333 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.2765 0.1844
Brugia malayi Cytochrome P450 family protein 0.0023 0.2765 0.2953
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Leishmania major cytochrome p450-like protein 0.0023 0.2765 0.7434
Giardia lamblia DINP protein human, muc B family 0.0025 0.333 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0025 0.333 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0017 0.1129 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.005 1 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0013 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.005 1 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0017 0.1129 0.5
Leishmania major DNA polymerase kappa, putative 0.0025 0.333 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0025 0.333 0.2481
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei unspecified product 0.0042 0.7799 0.7519
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.6208 0.9165
Trypanosoma brucei DNA polymerase kappa, putative 0.005 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Brugia malayi Cytochrome P450 family protein 0.0036 0.6208 0.9165
Brugia malayi polk-prov protein 0.0038 0.667 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.667 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1831 0.0792
Trichomonas vaginalis DNA polymerase eta, putative 0.005 1 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0017 0.1129 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.005 1 1
Mycobacterium ulcerans DNA polymerase IV 0.005 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2765 0.1844
Echinococcus multilocularis dna polymerase kappa 0.005 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.005 1 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) 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
AC50 (functional) = 12.58925412 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) = 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) = 19.95262315 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
Potency (functional) 0.0251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (ADMET) = 12.5893 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 (ADMET) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 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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