Detailed information for compound 1371420

Basic information

Technical information
  • TDR Targets ID: 1371420
  • Name: N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-1H-p yrido[3,2-e]pyrimidin-2-yl)sulfanyl]acetamide
  • MW: 419.296 | Formula: C17H15BrN4O2S
  • H donors: 2 H acceptors: 5 LogP: 3.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Br)CSc1nc(O)c2c(n1)nc(cc2C)C
  • InChi: 1S/C17H15BrN4O2S/c1-9-7-10(2)19-15-14(9)16(24)22-17(21-15)25-8-13(23)20-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H,20,23)(H,19,21,22,24)
  • InChiKey: GKOVYAPNLFAHKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-1H-pyrido[3,2-e]pyrimidin-2-yl)thio]acetamide
  • N-(4-bromophenyl)-2-[(4-keto-5,7-dimethyl-1H-pyrido[3,2-e]pyrimidin-2-yl)thio]acetamide
  • N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-1H-pyrido[3,2-e]pyrimidin-2-yl)sulfanyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus 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
Echinococcus multilocularis 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 TAR DNA-binding protein 43, putative 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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) 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
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 cpg binding protein 0.0037 0.1619 0.1431
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Brugia malayi hypothetical protein 0.0043 0.1957 0.4985
Entamoeba histolytica hypothetical protein 0.0043 0.1957 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1957 0.1777
Onchocerca volvulus 0.0035 0.152 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0182 1
Brugia malayi RNA binding protein 0.0076 0.3607 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3607 0.3582
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3068 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0325 0.0108
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Echinococcus granulosus cpg binding protein 0.0037 0.1619 0.1431
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Entamoeba histolytica hypothetical protein 0.0043 0.1957 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3607 0.3582
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0325 0.0108
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.022 0.0182
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3607 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3607 1
Schistosoma mansoni cpg binding protein 0.0035 0.152 0.1488
Entamoeba histolytica hypothetical protein 0.0043 0.1957 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis helicase, putative 0.0008 0.0182 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3607 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3607 0.3463
Echinococcus granulosus tar DNA binding protein 0.0076 0.3607 0.3463
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.152 0.3655
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi TAR-binding protein 0.0076 0.3607 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3607 0.3582
Entamoeba histolytica hypothetical protein 0.0043 0.1957 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3607 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1957 0.1777
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Schistosoma mansoni cpg binding protein 0.0037 0.1619 0.1587
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1957 0.1927
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Schistosoma mansoni hypothetical protein 0.0043 0.1957 0.1927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.152 0.3642
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.346 0.3435
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3607 0.3582
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0182 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3607 0.3582
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Schistosoma mansoni cpg binding protein 0.0037 0.1619 0.1587

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 28.151 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 33.423 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.865 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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) 0.3162 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 11.5821 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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