Detailed information for compound 831667

Basic information

Technical information
  • TDR Targets ID: 831667
  • Name: 3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[6,5-d] pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl] propanamide
  • MW: 434.412 | Formula: C21H21F3N4O3
  • H donors: 1 H acceptors: 4 LogP: 2.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CCc1c(C)nc2c(c1C)c(=O)n(c(=O)n2C)C
  • InChi: 1S/C21H21F3N4O3/c1-11-15(12(2)25-18-17(11)19(30)28(4)20(31)27(18)3)8-9-16(29)26-14-7-5-6-13(10-14)21(22,23)24/h5-7,10H,8-9H2,1-4H3,(H,26,29)
  • InChiKey: RBYQITOHZUYTMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3,5,7-tetramethyl-2,4-dioxo-pyrido[6,5-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
  • 3-(1,3,5,7-tetramethyl-2,4-dioxo-6-pyrido[6,5-d]pyrimidinyl)-N-[3-(trifluoromethyl)phenyl]propanamide
  • 3-(2,4-diketo-1,3,5,7-tetramethyl-pyrido[6,5-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propionamide
  • C561-3133
  • NCGC00110331-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0162 0.2514 1
Brugia malayi Trypsin family protein 0.0084 0.0975 0.3369
Echinococcus multilocularis geminin 0.015 0.2276 0.2123
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2157 0.8462
Mycobacterium ulcerans beta-lactamase 0.0043 0.0194 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0194 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.0208 0.0063
Mycobacterium leprae Probable lipase LipE 0.0043 0.0194 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0194 0.0407
Schistosoma mansoni hypothetical protein 0.015 0.2276 0.8971
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0194 0.0003
Onchocerca volvulus 0.0084 0.0975 1
Echinococcus granulosus CAAX prenyl protease 2 0.0162 0.2514 0.2367
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0194 1
Brugia malayi beta-lactamase 0.0043 0.0194 0.0003
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0162 0.2514 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0162 0.2514 1
Schistosoma mansoni hypothetical protein 0.015 0.2276 0.8971
Onchocerca volvulus 0.0078 0.0869 0.8641
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0194 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0162 0.2514 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4763 1
Entamoeba histolytica hypothetical protein 0.0043 0.0193 0.0769
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0162 0.2514 1
Entamoeba histolytica hypothetical protein 0.0043 0.0193 0.0769
Loa Loa (eye worm) hypothetical protein 0.0044 0.0208 0.006
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0162 0.2514 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0975 0.3367
Mycobacterium ulcerans lipase LipD 0.0043 0.0194 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0194 0.0001
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0194 0.0407
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0194 1
Entamoeba histolytica CAAX prenyl protease family 0.0162 0.2514 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0194 0.0407
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0194 0.0001
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0194 0.0407
Brugia malayi beta-lactamase family protein 0.0043 0.0194 0.0003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.0208 0.0063
Giardia lamblia Hypothetical protein 0.0162 0.2514 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0194 0.0407
Entamoeba histolytica hypothetical protein 0.0043 0.0193 0.0769
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.0208 0.006
Echinococcus multilocularis CAAX prenyl protease 2 0.0162 0.2514 0.2367
Loa Loa (eye worm) hypothetical protein 0.0084 0.0975 0.3367
Chlamydia trachomatis hypothetical protein 0.0034 0 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0162 0.2514 1
Entamoeba histolytica hypothetical protein 0.0043 0.0193 0.0769
Brugia malayi beta-lactamase family protein 0.0043 0.0194 0.0003
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0194 0.0003
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0194 0.0407
Brugia malayi CAAX amino terminal protease family protein 0.0162 0.2514 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0194 0.0003
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0546 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0194 0.0407
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0194 1
Treponema pallidum hypothetical protein 0.0034 0 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0194 1
Brugia malayi MH2 domain containing protein 0.0144 0.2157 0.8462
Mycobacterium tuberculosis Conserved protein 0.0043 0.0194 0.0407
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0975 0.3369
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2157 0.8462
Plasmodium falciparum protease, putative 0.0034 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0975 0.3369
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0162 0.2514 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0194 0.0407
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0194 0.0407
Echinococcus granulosus geminin 0.015 0.2276 0.2123

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 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
Potency (functional) 3.5481 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) 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) = 28.1838 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) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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