Detailed information for compound 1485995

Basic information

Technical information
  • TDR Targets ID: 1485995
  • Name: 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-y lethyl)sulfanylpyrimido[5,6-e]pyrimidine-2,4- dione
  • MW: 405.514 | Formula: C19H27N5O3S
  • H donors: 0 H acceptors: 5 LogP: 2.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc(SCC(=O)N2CCCCC2)c2c(n1)n(C)c(=O)n(c2=O)C
  • InChi: 1S/C19H27N5O3S/c1-4-5-9-13-20-16-15(18(26)23(3)19(27)22(16)2)17(21-13)28-12-14(25)24-10-7-6-8-11-24/h4-12H2,1-3H3
  • InChiKey: IIKFLSYBEFZEMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-butyl-1,3-dimethyl-5-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-pyrimido[5,6-e]pyrimidine-2,4-dione
  • 7-butyl-1,3-dimethyl-5-[[2-oxo-2-(1-piperidyl)ethyl]thio]pyrimido[5,6-e]pyrimidine-2,4-dione
  • 7-butyl-5-[(2-keto-2-piperidino-ethyl)thio]-1,3-dimethyl-pyrimido[5,6-e]pyrimidine-2,4-quinone
  • 7-butyl-1,3-dimethyl-5-(2-oxo-2-piperidin-1-yl-ethyl)sulfanyl-pyrimido[5,6-e]pyrimidine-2,4-dione
  • ZINC05056514

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2326 0.2326
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.6462 0.6462
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6462 0.6462
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6462 0.6462
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6462 0.6462
Brugia malayi TAR-binding protein 0.0076 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.2326 0.2326

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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

No literature references available for this target.

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