Detailed information for compound 1407537

Basic information

Technical information
  • TDR Targets ID: 1407537
  • Name: ethyl 4-furan-3-yl-6-methyl-2-oxo-3,4-dihydro -1H-pyrimidine-5-carboxylate
  • MW: 250.251 | Formula: C12H14N2O4
  • H donors: 2 H acceptors: 2 LogP: 0.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1cocc1
  • InChi: 1S/C12H14N2O4/c1-3-18-11(15)9-7(2)13-12(16)14-10(9)8-4-5-17-6-8/h4-6,10H,3H2,1-2H3,(H2,13,14,16)
  • InChiKey: KKTDAYOTVMBJGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 4-(3-furyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
  • 4-(3-furyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • 4-(3-furyl)-2-keto-6-methyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • ST072437
  • Oprea1_118647
  • BAS 00830781
  • 4-Furan-3-yl-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
  • MLS000035380
  • SMR000009600

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Brugia malayi Cytochrome P450 family protein 0.0059 0.0044 0.0078
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.3087 0.5619 1
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.3087 0.5619 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0025 0.0045
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0104 0.0185
Loa Loa (eye worm) hypothetical protein 0.3087 0.5619 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0014 0.0024
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.1002 0.1781 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0014 0.0024
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0014 0.0024
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0025 0.0045
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0147 0.0263
Brugia malayi jmjC domain containing protein 0.0115 0.0147 0.0263
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0069 0.0123
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0014 0.0024
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.3087 0.5619 1
Brugia malayi jmjC domain containing protein 0.0043 0.0014 0.0024
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.3087 0.5619 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0014 0.0024
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0044 0.0078
Loa Loa (eye worm) hypothetical protein 0.006 0.0046 0.0082
Treponema pallidum licC protein (licC) 0.1002 0.1781 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0147 0.0263

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-cyp3a4 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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.943282347 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-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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Activity (binding) = 1 % Displacement of [3H]NECA from human Adenosine A3 receptor expressed in HeLa cells at 1 uM after 30 mins ChEMBL. 26824742
Activity (binding) = 21 % Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells at 1 uM after 60 mins ChEMBL. 26824742
Activity (binding) = 39 % Displacement of [3H]ZM241385 from human Adenosine A2A receptor expressed in HeLa cells at 1 uM after 30 mins ChEMBL. 26824742
Inhibition (binding) = 1 % Displacement of [3H]NECA from adenosine A3 receptor in human HeLa cells at 10 uM after 180 mins ChEMBL. 24900602
Inhibition (binding) = 21 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins ChEMBL. 24900602
Inhibition (binding) = 24 % Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells at 10 uM after 30 mins ChEMBL. 24900602
Ki (binding) = 39.6 nM Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by Scatchard plot analysis ChEMBL. 24900602
Ki (binding) = 39.6 nM Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells after 30 mins ChEMBL. 26824742
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.5481 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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

2 literature references were collected for this gene.

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