Detailed information for compound 344504

Basic information

Technical information
  • TDR Targets ID: 344504
  • Name: N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1 H-pyrimidin-3-yl]butyl]cyclopropanecarboxamid e
  • MW: 384.472 | Formula: C21H28N4O3
  • H donors: 3 H acceptors: 3 LogP: 2.61 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(ccc1C)Nc1cc(=O)n(c(=O)[nH]1)CCCCNC(=O)C1CC1
  • InChi: 1S/C21H28N4O3/c1-3-15-12-17(9-6-14(15)2)23-18-13-19(26)25(21(28)24-18)11-5-4-10-22-20(27)16-7-8-16/h6,9,12-13,16,23H,3-5,7-8,10-11H2,1-2H3,(H,22,27)(H,24,28)
  • InChiKey: RTHLMFBQWDEGPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[6-(3-ethyl-4-methyl-anilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
  • N-[4-[6-[(3-ethyl-4-methyl-phenyl)amino]-2,4-dioxo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
  • N-[4-[6-(3-ethyl-4-methyl-anilino)-2,4-diketo-1H-pyrimidin-3-yl]butyl]cyclopropanecarboxamide
  • N-[4-[4-[(3-ethyl-4-methylphenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butyl]cyclopropanecarboxamide
  • N-[4-[4-[(3-ethyl-4-methyl-phenyl)amino]-2,6-dioxo-3H-pyrimidin-1-yl]butyl]cyclopropanecarboxamide
  • N-[4-[4-[(3-ethyl-4-methyl-phenyl)amino]-2,6-diketo-3H-pyrimidin-1-yl]butyl]cyclopropanecarboxamide

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
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0257 0 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0258 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.3723 1 0.5
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0257 0 0.5
Mycobacterium ulcerans error-prone DNA polymerase 0.0257 0 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0258 0.0004 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0258 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.3723 1 0.5
Treponema pallidum DNA polymerase III subunit alpha 0.0257 0 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.3723 1 0.5
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0257 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.082 uM Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]-dTMP 250 pM (30 degree C for 10 min) ChEMBL. 16250666
Ki (binding) = 0.082 uM Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]-dTMP 250 pM (30 degree C for 10 min) ChEMBL. 16250666
MIC (functional) = 2.5 ug ml-1 In vitro minimum inhibitory concentration against Enterococcus fecium upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC (functional) = 5 ug ml-1 In vitro minimum inhibitory concentration against Bacillus subtilis upon incubation at 37 degree C for 16 to 24 h ChEMBL. 16250666
MIC (functional) = 5 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC (functional) = 5 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus (Smith) upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC (functional) = 5 ug ml-1 In vitro minimum inhibitory concentration against Enterococcus faecalis upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC (functional) = 5 ug ml-1 In vitro minimum inhibitory concentration against Vancomycin resistant Enterococci faecium upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC (functional) = 20 ug ml-1 In vitro minimum inhibitory concentration against Methicillin-resistant Staphylococcus aureus upon incubation at 37 degree C for 16 to 24 h by dissolving in DMSO (1%) ChEMBL. 16250666
MIC+/MIC- (functional) = 14.9 Serum effect on MIC against Staphylococcus aureus (Smith) as ratio of MIC value in presence and absence of 50% fetal calf serum ChEMBL. 16250666

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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