Detailed information for compound 1311952

Basic information

Technical information
  • TDR Targets ID: 1311952
  • Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidi n-5-yl]-N-butyl-2-(7-methoxy-4-methylquinolin -2-yl)sulfanylacetamide
  • MW: 533.642 | Formula: C28H31N5O4S
  • H donors: 2 H acceptors: 4 LogP: 4.23 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CSc1cc(C)c2c(n1)cc(cc2)OC
  • InChi: 1S/C28H31N5O4S/c1-4-5-13-32(25-26(29)33(28(36)31-27(25)35)16-19-9-7-6-8-10-19)24(34)17-38-23-14-18(2)21-12-11-20(37-3)15-22(21)30-23/h6-12,14-15H,4-5,13,16-17,29H2,1-3H3,(H,31,35,36)
  • InChiKey: LRQQWHHJRMQEOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-N-butyl-2-[(7-methoxy-4-methyl-2-quinolyl)sulfanyl]acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-butyl-2-[(7-methoxy-4-methyl-2-quinolyl)thio]acetamide
  • N-[6-amino-1-(benzyl)-2,4-diketo-pyrimidin-5-yl]-N-butyl-2-[(7-methoxy-4-methyl-2-quinolyl)thio]acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-N-butyl-2-(7-methoxy-4-methyl-quinolin-2-yl)sulfanyl-ethanamide
  • MLS000334394
  • SMR000249152
  • ZINC03365589
  • T5285261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi steroid hormone receptor 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 67.541 uM PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR).. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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