Detailed information for compound 1334581

Basic information

Technical information
  • TDR Targets ID: 1334581
  • Name: 6-amino-2-[4-(4-bromophenyl)-4-oxobutyl]sulfa nyl-1H-pyrimidin-4-one
  • MW: 368.249 | Formula: C14H14BrN3O2S
  • H donors: 2 H acceptors: 4 LogP: 3.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C(=O)CCCSc1nc(N)cc(n1)O
  • InChi: 1S/C14H14BrN3O2S/c15-10-5-3-9(4-6-10)11(19)2-1-7-21-14-17-12(16)8-13(20)18-14/h3-6,8H,1-2,7H2,(H3,16,17,18,20)
  • InChiKey: QAXCBMBIWWRQNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-amino-2-[4-(4-bromophenyl)-4-oxo-butyl]sulfanyl-1H-pyrimidin-4-one
  • 6-amino-2-[[4-(4-bromophenyl)-4-oxobutyl]thio]-1H-pyrimidin-4-one
  • 6-amino-2-[[4-(4-bromophenyl)-4-keto-butyl]thio]-1H-pyrimidin-4-one
  • ZINC05696088
  • T0518-4157

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8794 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8794 0.8794
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.4894 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8794 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0039 0.4894 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0039 0.4894 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8794 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0039 0.4894 0.4894
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.4894 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0039 0.4894 0.4894
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0039 0.4894 0.5565
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.5371 0.6108
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5371 0.5371
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0039 0.4894 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8794 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.4894 0.4894
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0039 0.4894 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0039 0.4894 0.5565
Loa Loa (eye worm) hypothetical protein 0.0041 0.5371 0.5371
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.4894 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0039 0.4894 0.5565
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8794 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0039 0.4894 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8794 0.8794
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.4894 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.4894 0.4894
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0039 0.4894 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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