Detailed information for compound 1314214

Basic information

Technical information
  • TDR Targets ID: 1314214
  • Name: ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)s ulfanylbutanoate
  • MW: 317.363 | Formula: C15H15N3O3S
  • H donors: 0 H acceptors: 5 LogP: 1.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC(=O)CSc1nccc(n1)c1cccnc1
  • InChi: 1S/C15H15N3O3S/c1-2-21-14(20)8-12(19)10-22-15-17-7-5-13(18-15)11-4-3-6-16-9-11/h3-7,9H,2,8,10H2,1H3
  • InChiKey: PDCVCHAAMZDQSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 3-oxo-4-[4-(3-pyridyl)pyrimidin-2-yl]sulfanyl-butanoate
  • 3-oxo-4-[[4-(3-pyridyl)-2-pyrimidinyl]thio]butanoic acid ethyl ester
  • 3-keto-4-[[4-(3-pyridyl)pyrimidin-2-yl]thio]butyric acid ethyl ester
  • ethyl 3-oxo-4-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-butanoate
  • Butanoic acid, 3-oxo-4-[4-(3-pyridyl)-2-pyrimidylthio]-, ethyl ester
  • ZINC04347667
  • MLS000860980
  • SMR000459764
  • ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor coactivator 3 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens nuclear receptor coactivator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Loa Loa (eye worm) hypothetical protein 0.1712 0.4722 0.4722
Echinococcus granulosus dual specificity 0.1253 0.3424 0.3387
Echinococcus granulosus cyclin dependent kinase 1 0.0609 0.16 0.1553
Trichomonas vaginalis CMGC family protein kinase 0.0609 0.16 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0609 0.16 0.16
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0045 0.0001 0.0002
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1253 0.3424 1
Loa Loa (eye worm) hypothetical protein 0.1241 0.3387 0.3387
Giardia lamblia Kinase, CMGC CDK 0.0609 0.16 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1253 0.3424 0.3424
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1253 0.3424 1
Trichomonas vaginalis CMGC family protein kinase 0.0609 0.16 0.5
Loa Loa (eye worm) hypothetical protein 0.0596 0.1563 0.1563
Echinococcus granulosus cyclin dependent kinase 0.0609 0.16 0.1553
Echinococcus multilocularis cyclin dependent kinase 5 0.0609 0.16 0.1553
Schistosoma mansoni serine/threonine protein kinase 0.1253 0.3424 0.3423
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0609 0.16 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0609 0.16 0.1599
Brugia malayi cell division control protein 2 homolog 0.0609 0.16 0.3388
Echinococcus multilocularis cyclin dependent kinase 1 0.0609 0.16 0.1553
Loa Loa (eye worm) hypothetical protein 0.1712 0.4722 0.4722
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0609 0.16 0.16
Brugia malayi hypothetical protein 0.1712 0.4722 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1253 0.3424 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2647 0.2606
Entamoeba histolytica hypothetical protein 0.1253 0.3424 1
Echinococcus granulosus cyclin dependent kinase 5 0.0609 0.16 0.1553
Entamoeba histolytica protein kinase, putative 0.1253 0.3424 1
Brugia malayi hypothetical protein 0.0045 0.0001 0.0002
Plasmodium falciparum protein kinase 5 0.0609 0.16 0.5
Brugia malayi Protein kinase domain containing protein 0.1253 0.3424 0.7251
Loa Loa (eye worm) hypothetical protein 0.0064 0.0054 0.0054
Entamoeba histolytica protein kinase, putative 0.1253 0.3424 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0609 0.16 0.1553
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0045 0.0001 0.0001
Brugia malayi hypothetical protein 0.0064 0.0054 0.0114
Plasmodium vivax protein kinase Crk2 0.0609 0.16 0.5
Onchocerca volvulus 0.0064 0.0054 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0064 0.0055 0.0055
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0609 0.16 0.16
Loa Loa (eye worm) hypothetical protein 0.1241 0.3387 0.3387
Trichomonas vaginalis CMGC family protein kinase 0.0609 0.16 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0609 0.16 0.1553
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0045 0.0001 0.0002
Brugia malayi Protein kinase domain containing protein 0.0609 0.16 0.3388
Echinococcus multilocularis cyclin dependent kinase 0.0609 0.16 0.1553
Giardia lamblia Kinase, CMGC CDK 0.0609 0.16 0.5
Echinococcus multilocularis dual specificity 0.1253 0.3424 0.3387
Schistosoma mansoni serine/threonine protein kinase 0.0609 0.16 0.1599
Entamoeba histolytica protein kinase domain containing protein 0.1253 0.3424 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1253 0.3424 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.35 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 19.478 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 35.898 uM PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1961 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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