Detailed information for compound 1444717

Basic information

Technical information
  • TDR Targets ID: 1444717
  • Name: 2-ethylamino-8-(2-methoxyethyl)-6-(2-phenylet hyl)pteridin-7-one
  • MW: 353.418 | Formula: C19H23N5O2
  • H donors: 1 H acceptors: 3 LogP: 1.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(=O)c(CCc2ccccc2)nc2c1nc(NCC)nc2
  • InChi: 1S/C19H23N5O2/c1-3-20-19-21-13-16-17(23-19)24(11-12-26-2)18(25)15(22-16)10-9-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,20,21,23)
  • InChiKey: HERUFJJLAVAWCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-ethylamino-8-(2-methoxyethyl)-6-(2-phenylethyl)-7-pteridinone
  • NCGC00011017
  • PCOP-338663

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 caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Loa Loa (eye worm) CYP4Cod1 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 congolense cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein 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
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
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
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_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical 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
Candida albicans cytochrome P450 556 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
Candida albicans cytochrome P450 56 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
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
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
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 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
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
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0131 0.0643 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0131 0.0643 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0131 0.0643 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Echinococcus granulosus caspase 0.012 0.057 0.887
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0131 0.0643 0.0643
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0131 0.0643 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.012 0.057 0.887
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0131 0.0643 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0131 0.0643 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0131 0.0643 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0131 0.0643 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0131 0.0643 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0131 0.0643 1
Echinococcus multilocularis caspase 0.012 0.057 0.887
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Leishmania major hypothetical protein, conserved 0.0131 0.0643 1
Leishmania major hypothetical protein, conserved 0.0131 0.0643 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1572 1 1
Schistosoma mansoni fad oxidoreductase 0.0131 0.0643 0.0643
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0131 0.0643 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0131 0.0643 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Schistosoma mansoni NAD dehydrogenase 0.0131 0.0643 0.0643
Schistosoma mansoni d-amino acid oxidase 0.1572 1 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0131 0.0643 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0131 0.0643 0.5
Brugia malayi RE18450p 0.0131 0.0643 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0131 0.0643 1
Onchocerca volvulus Putative fad oxidoreductase 0.0131 0.0643 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0131 0.0643 0.0643
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0131 0.0643 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0131 0.0643 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0067 0.023 0.3575
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0131 0.0643 1
Brugia malayi cDNA sequence BC016226 0.0131 0.0643 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0131 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0643 0.0643
Echinococcus granulosus caspase 3 0.0088 0.0362 0.5633
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.023 0.023
Toxoplasma gondii hypothetical protein 0.0131 0.0643 1
Echinococcus multilocularis caspase 3 0.0088 0.0362 0.5633
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0131 0.0643 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0131 0.0643 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0131 0.0643 1
Schistosoma mansoni caspase-3 (C14 family) 0.012 0.057 0.057
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0131 0.0643 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0032 0 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0131 0.0643 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.012 0.057 0.887
Schistosoma mansoni caspase-7 (C14 family) 0.012 0.057 0.057
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0131 0.0643 0.0643
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0131 0.0643 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1572 1 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0131 0.0643 1
Schistosoma mansoni fad oxidoreductase 0.0131 0.0643 0.0643
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0131 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0643 0.0643
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1441 0.9149 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0643 0.0643
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0131 0.0643 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 0.398107171 uM 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) = 1.995262315 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) = 10 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) = 10 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
AC50 (functional) = 15.84893192 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 (ADMET) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 10 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) = 10 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
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 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) = 22.3872 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 (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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