Detailed information for compound 1442673

Basic information

Technical information
  • TDR Targets ID: 1442673
  • Name: pentyl 4-methyl-2-oxo-6-phenyl-3,6-dihydro-1H -pyrimidine-5-carboxylate
  • MW: 302.368 | Formula: C17H22N2O3
  • H donors: 2 H acceptors: 2 LogP: 2.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
  • InChi: 1S/C17H22N2O3/c1-3-4-8-11-22-16(20)14-12(2)18-17(21)19-15(14)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H2,18,19,21)
  • InChiKey: JPLLGXLQFHFDNO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-2-oxo-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxylic acid pentyl ester
  • 2-keto-4-methyl-6-phenyl-3,6-dihydro-1H-pyrimidine-5-carboxylic acid amyl ester
  • 5468-30-4
  • SMR000504844
  • BAS 00087261
  • 6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid pentyl ester
  • MLS001202871

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis prolyl endopeptidase 0.0723 0.7102 0.7102
Trypanosoma cruzi prolyl endopeptidase 0.0723 0.7102 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0723 0.7102 1
Loa Loa (eye worm) hypothetical protein 0.0723 0.7102 0.7029
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0586 0.5222 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.036 0.2126 0.0784
Loa Loa (eye worm) prolyl oligopeptidase 0.0935 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0723 0.7102 0.7102
Echinococcus granulosus prolyl endopeptidase 0.0723 0.7102 0.7102
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0935 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.036 0.2126 0.0784
Brugia malayi prolyl oligopeptidase family protein 0.0723 0.7102 0.7029
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0935 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0329 0.1703 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.036 0.2126 0.2126
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.036 0.2126 0.0784
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0935 1 1
Brugia malayi prolyl oligopeptidase family protein 0.036 0.2126 0.1928
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.036 0.2126 0.2126
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0723 0.7102 0.7102
Echinococcus multilocularis Dipeptidyl peptidase 9 0.036 0.2126 0.2126
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0935 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.036 0.2126 0.0784
Toxoplasma gondii prolyl endopeptidase 0.0723 0.7102 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.036 0.2126 0.0784
Trypanosoma brucei prolyl endopeptidase 0.0723 0.7102 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0329 0.1703 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.92 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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