Detailed information for compound 1412480

Basic information

Technical information
  • TDR Targets ID: 1412480
  • Name: 1-[1-[(3-methoxyphenyl)methyl]-2-oxopyridin-3 -yl]-3-(phenylmethyl)urea
  • MW: 363.41 | Formula: C21H21N3O3
  • H donors: 2 H acceptors: 2 LogP: 2.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Cn1cccc(c1=O)NC(=O)NCc1ccccc1
  • InChi: 1S/C21H21N3O3/c1-27-18-10-5-9-17(13-18)15-24-12-6-11-19(20(24)25)23-21(26)22-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H2,22,23,26)
  • InChiKey: MHOYQYHXYSYQKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-[(3-methoxyphenyl)methyl]-2-oxo-3-pyridyl]-3-(phenylmethyl)urea
  • 3-(benzyl)-1-[2-keto-1-(3-methoxybenzyl)-3-pyridyl]urea
  • 1-[1-[(3-methoxyphenyl)methyl]-2-oxo-pyridin-3-yl]-3-(phenylmethyl)urea
  • SMR000504287
  • 1-Benzyl-3-[1-(3-methoxy-benzyl)-2-oxo-1,2-dihydro-pyridin-3-yl]-urea
  • ASN 10014996
  • ZINC01354186
  • MLS001210206

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0132 0.0029
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0143 0.0791 0.0718
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Plasmodium vivax translation initiation factor 4E, putative 0.0151 0.0851 1
Leishmania major eukaryotic translation initiation factor-like protein 0.1266 0.9682 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0057 0.0104 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0151 0.0851 0.078
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0151 0.0851 0.078
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0132 0.0136
Brugia malayi hypothetical protein 0.0234 0.1509 0.1509
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0143 0.0791 0.0817
Entamoeba histolytica hypothetical protein 0.0151 0.0851 0.0879
Loa Loa (eye worm) translation initiation factor 4E 0.1266 0.9682 0.9678
Schistosoma mansoni survival motor neuron protein 0.0048 0.0034 0.0035
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0057 0.0104 0.0108
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1266 0.9682 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0143 0.0791 0.0718
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0057 0.0104 0.0104
Schistosoma mansoni cell polarity protein 0.0138 0.0748 0.0773
Giardia lamblia hypothetical protein 0.0151 0.0851 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0057 0.0104 0.0108
Leishmania major xanthine phosphoribosyltransferase 0.0096 0.0417 0.0327
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0143 0.0791 0.0817
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0132 0.0136
Leishmania major hypothetical protein, conserved 0.0151 0.0851 0.078
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.1266 0.9682 1
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.1509 0.1558
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.0151 0.0851 0.078
Plasmodium vivax hypothetical protein, conserved 0.0151 0.0851 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Onchocerca volvulus Putative eukaryotic translation initiation factor 4e 0.0151 0.0851 1
Loa Loa (eye worm) PDE1B protein 0.0143 0.0791 0.0694
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.0151 0.0851 0.0879
Entamoeba histolytica translation initiation factor 4e, putative 0.0151 0.0851 0.0879
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0074 0.0239 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0034 0.0034
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.4189
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0151 0.0851 0.078
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0143 0.0791 0.0718
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.1266 0.9682 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0057 0.0104 0.0104
Toxoplasma gondii hypothetical protein 0.0151 0.0851 0.078
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0151 0.0851 0.078
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0071 0.0221 0.0122
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Schistosoma mansoni hypothetical protein 0.0048 0.0034 0.0035
Loa Loa (eye worm) hypothetical protein 0.125 0.9552 0.9547
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0057 0.0104 0.0108
Brugia malayi GTP-binding protein, identical 0.0138 0.0748 0.0748
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0151 0.0851 0.078
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.0879
Brugia malayi translation initiation factor 4E 0.1266 0.9682 0.9682
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0057 0.0104 0.0108
Entamoeba histolytica hypothetical protein 0.0151 0.0851 0.0879
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0151 0.0851 0.078
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0057 0.0104 0.0108
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.0151 0.0851 0.078
Leishmania major eukaryotic translation initiation factor-like 0.1266 0.9682 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0096 0.0417 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0143 0.0791 0.0718
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0151 0.0851 0.078
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.0151 0.0851 0.078
Leishmania major hypothetical protein, conserved 0.0151 0.0851 0.078
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0151 0.0851 0.078
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0151 0.0851 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0151 0.0851 0.0851
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0143 0.0791 0.0817
Loa Loa (eye worm) hypothetical protein 0.0234 0.1509 0.1419
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.0879
Brugia malayi GTP-binding protein 0.0138 0.0748 0.0748
Onchocerca volvulus 0.0096 0.0417 0.4688
Leishmania major eukaryotic translation initiation factor, putative 0.0151 0.0851 0.078
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0057 0.0104 0.0108
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0143 0.0791 0.0718
Echinococcus multilocularis expressed protein 0.0369 0.2581 0.2666
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.1266 0.9682 1
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.1266 0.9682 1
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0151 0.0851 0.0879
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.4189
Giardia lamblia Hypothetical protein 0.0151 0.0851 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.0151 0.0851 0.078
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0151 0.0851 0.078
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0057 0.0104 0.0108
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0057 0.0104 0.0108
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0057 0.0104 0.0104
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0143 0.0791 0.0817
Trichomonas vaginalis conserved hypothetical protein 0.0151 0.0851 0.078
Schistosoma mansoni cell polarity protein 0.0138 0.0748 0.0773
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0143 0.0791 0.9198
Giardia lamblia Guanine phosphoribosyltransferase 0.0096 0.0417 0.4189
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Echinococcus multilocularis ras gtpase 0.0138 0.0748 0.0773
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0132 0.0136
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0273 0.1816 0.1787
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.1266 0.9682 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0057 0.0104 0.0108
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.0151 0.0851 0.078
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Entamoeba histolytica eukaryotic initiation factor 4E, putative 0.0151 0.0851 0.0879
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0074 0.0239 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.0233 0.9452
Leishmania major eukaryotic translation initiation factor 4e, putative 0.0151 0.0851 0.078
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0132 0.0136
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0132 0.0029
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0057 0.0104 0.0104
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.0327
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0151 0.0851 0.0755
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.0327
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0057 0.0104 0.0108
Leishmania major cAMP-specific phosphodiesterase, putative 0.0273 0.1816 0.1787
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0057 0.0104 0.0108
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0143 0.0791 0.0817
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0057 0.0104 0.0108
Loa Loa (eye worm) hypothetical protein 0.1307 1 1
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0151 0.0851 0.0755
Loa Loa (eye worm) GTP-binding protein 0.0138 0.0748 0.0651
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0151 0.0851 0.078
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.1266 0.9682 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0143 0.0791 0.0791
Giardia lamblia Translation elongation factor 0.0151 0.0851 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.1266 0.9682 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.0879
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0096 0.0417 0.0327
Echinococcus granulosus expressed protein 0.0369 0.2581 0.2666
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0151 0.0851 0.078
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0151 0.0851 0.0851
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0143 0.0791 0.0718
Trichomonas vaginalis hypothetical protein 0.0151 0.0851 0.078
Echinococcus granulosus ras gtpase 0.0138 0.0748 0.0773
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0096 0.0417 0.0327
Giardia lamblia Hypothetical protein 0.0151 0.0851 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0273 0.1816 0.1787
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.1509 0.1558
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0057 0.0104 0.0108
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.1266 0.9682 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0151 0.0851 0.078
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0151 0.0851 0.078
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0151 0.0851 0.078
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0057 0.0104 0.0108
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0096 0.0417 0.0417
Trichomonas vaginalis conserved hypothetical protein 0.0151 0.0851 0.078
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0096 0.0417 0.0327
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0096 0.0417 0.0431
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.0233 0.9452

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 7.9433 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) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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