Detailed information for compound 150737

Basic information

Technical information
  • TDR Targets ID: 150737
  • Name: 3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)- 1H-pyrimidine-2,4-dione
  • MW: 342.396 | Formula: C17H22N6O2
  • H donors: 2 H acceptors: 2 LogP: 3.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=NCCCCn1c(=O)cc([nH]c1=O)Nc1ccc(c(c1)CC)C
  • InChi: 1S/C17H22N6O2/c1-3-13-10-14(7-6-12(13)2)20-15-11-16(24)23(17(25)21-15)9-5-4-8-19-22-18/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,21,25)
  • InChiKey: VHSOOOVDJZZZLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-azidobutyl)-6-(3-ethyl-4-methyl-anilino)-1H-pyrimidine-2,4-dione
  • 3-(4-azidobutyl)-6-[(3-ethyl-4-methyl-phenyl)amino]-1H-pyrimidine-2,4-dione
  • 3-(4-azidobutyl)-6-(3-ethyl-4-methyl-anilino)uracil
  • 3-(4-azidobutyl)-6-[(3-ethyl-4-methylphenyl)amino]-1H-pyrimidine-2,4-dione
  • 3-(4-azidobutyl)-6-[(3-ethyl-4-methyl-phenyl)amino]uracil

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) DNA polymerase III Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0257 0.3079 0.4776
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0277 0.3382 0.2729
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0277 0.3382 0.3033
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0277 0.3382 0.2729
Echinococcus multilocularis methionine synthase reductase 0.0448 0.59 0.5684
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0725 1 1
Mycobacterium ulcerans flavodoxin reductase Hmp 0.0082 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0436 0.5722 0.5497
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0725 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0277 0.3382 0.5
Brugia malayi FAD binding domain containing protein 0.0725 1 1
Leishmania major cytochrome P450 reductase, putative 0.0643 0.8782 0.8717
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0258 0.3098 0.5
Loa Loa (eye worm) hypothetical protein 0.0317 0.3963 0.3645
Mycobacterium ulcerans electron transfer protein FdxB 0.0082 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0317 0.3963 0.3645
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0258 0.3098 1
Mycobacterium ulcerans error-prone DNA polymerase 0.0257 0.3079 0.3079
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0082 0.05 0.1615
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0117 0.1012 0.0539
Brugia malayi flavodoxin family protein 0.0277 0.3382 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.036 0.46 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0725 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0277 0.3382 0.3033
Mycobacterium ulcerans oxidoreductase 0.0082 0.05 0.05
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0725 1 1
Loa Loa (eye worm) hypothetical protein 0.0436 0.5722 0.5497
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0117 0.1012 0.0539
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0277 0.3382 0.2729
Schistosoma mansoni amine GPCR 0.0352 0.4491 0.4201
Mycobacterium ulcerans monooxygenase 0.0082 0.05 0.05
Entamoeba histolytica type A flavoprotein, putative 0.0277 0.3382 0.5
Loa Loa (eye worm) hypothetical protein 0.0725 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0117 0.1012 0.0539
Schistosoma mansoni diflavin oxidoreductase 0.036 0.46 0.4316
Brugia malayi FAD binding domain containing protein 0.0448 0.59 0.5684
Loa Loa (eye worm) hypothetical protein 0.0102 0.0783 0.0298
Chlamydia trachomatis sulfite reductase 0.0448 0.59 1
Onchocerca volvulus 0.0082 0.05 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0725 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0725 1 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0258 0.3098 1
Loa Loa (eye worm) flavodoxin family protein 0.0277 0.3382 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0277 0.3382 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0277 0.3382 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0128 0.1171 0.0706
Mycobacterium ulcerans flavodoxin oxidoreductase 0.0082 0.05 0.05
Mycobacterium tuberculosis Possible oxygenase 0.0082 0.05 0.1615
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0277 0.3382 0.2729
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0725 1 1
Leishmania major p450 reductase, putative 0.0725 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0277 0.3382 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0725 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0725 1 1
Echinococcus granulosus methionine synthase reductase 0.0448 0.59 0.5684
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0117 0.1012 0.0539
Trypanosoma cruzi p450 reductase, putative 0.0725 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0725 1 1
Leishmania major hypothetical protein, conserved 0.0277 0.3382 0.3033
Plasmodium vivax flavodoxin domain containing protein 0.0643 0.8782 0.8717
Giardia lamblia Nitric oxide synthase, inducible 0.0643 0.8782 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0725 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0725 1 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0257 0.3079 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0128 0.1171 0.0706
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0257 0.3079 0.3079
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0277 0.3382 0.3033
Treponema pallidum DNA polymerase III subunit alpha 0.0257 0.3079 0.8949
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0277 0.3382 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.036 0.46 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0725 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0725 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0317 0.3963 0.3645
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0082 0.05 0.1615
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0725 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0448 0.59 0.5684
Entamoeba histolytica type A flavoprotein, putative 0.0277 0.3382 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0082 0.05 0.1615
Treponema pallidum flavodoxin 0.0277 0.3382 1
Mycobacterium tuberculosis Probable monooxygenase 0.0082 0.05 0.1615
Plasmodium vivax hypothetical protein, conserved 0.0277 0.3382 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0277 0.3382 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0643 0.8782 0.8661
Mycobacterium ulcerans oxygenase 0.0082 0.05 0.05
Giardia lamblia Hypothetical protein 0.0643 0.8782 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0317 0.3963 0.3645
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0725 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0448 0.59 0.5684
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0725 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0725 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0365 0.4682 0.4402

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.12 uM Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined ChEMBL. 12801236
Ki (binding) = 0.12 uM Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined ChEMBL. 12801236
MIC (functional) < 1.25 ug ml-1 Antibacterial activity against Bacillus subtilis was determined ChEMBL. 12801236
MIC (functional) < 1.25 ug ml-1 Antibacterial activity against Enterococcus faecium was determined ChEMBL. 12801236
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against Staphylococcus aureus was determined ChEMBL. 12801236
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against Staphylococcus aureus(smith) was determined ChEMBL. 12801236
MIC (functional) = 2.5 ug ml-1 Antibacterial activity against vancomycin-resistant strain of Enterococcus faecalis(VRE) was determined ChEMBL. 12801236
MIC (functional) = 5 ug ml-1 Antibacterial activity against Enterococcus faecalis was determined ChEMBL. 12801236
MIC (functional) > 20 ug ml-1 Antibacterial activity against methicillin-resistant strain of Staphylococcus aureus(MRSA B42876) was determined ChEMBL. 12801236
MIC (functional) > 20 ug ml-1 Antibacterial activity against Escherichia coli was determined ChEMBL. 12801236
MIC (functional) > 20 ug ml-1 Antibacterial activity against Escherichia coli was determined ChEMBL. 12801236

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

1 literature reference was collected for this gene.

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