Detailed information for compound 1339362

Basic information

Technical information
  • TDR Targets ID: 1339362
  • Name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(3-met hoxyphenyl)-6-(trifluoromethyl)pyrimidine
  • MW: 427.218 | Formula: C17H14BrF3N4O
  • H donors: 0 H acceptors: 3 LogP: 4.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cc(nc(n1)n1nc(c(c1C)Br)C)C(F)(F)F
  • InChi: 1S/C17H14BrF3N4O/c1-9-15(18)10(2)25(24-9)16-22-13(8-14(23-16)17(19,20)21)11-5-4-6-12(7-11)26-3/h4-8H,1-3H3
  • InChiKey: ANQXQEXBHLCMEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
  • 2-(4-bromo-3,5-dimethyl-1-pyrazolyl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
  • C226-4513
  • NCGC00105871-01
  • EU-0023825

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi 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
Loa Loa (eye worm) MH2 domain-containing protein 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
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0236 0.5228 0.5228
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.3589 0.3589
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0236 0.5228 0.5228
Onchocerca volvulus 0.0236 0.5228 0.5228
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2741 0.2741
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.5228 0.5228
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0411 1 1
Onchocerca volvulus 0.0236 0.5228 0.5228
Onchocerca volvulus 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.3589 0.3589
Loa Loa (eye worm) hypothetical protein 0.0236 0.5228 0.5228
Brugia malayi hypothetical protein 0.0236 0.5228 0.5228
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0236 0.5228 0.5228
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi hypothetical protein 0.0236 0.5228 0.5228
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2741 0.2741
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Onchocerca volvulus 0.0411 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0236 0.5228 0.5228
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.3589 1
Onchocerca volvulus 0.0411 1 1
Onchocerca volvulus 0.0411 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0411 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0 0.5
Onchocerca volvulus 0.0175 0.3589 0.3589
Brugia malayi LBP/BPI 0.0175 0.3589 0.3589
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.2741 0.2741
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5228 0.5228
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0236 0.5228 0.5228
Loa Loa (eye worm) hypothetical protein 0.0236 0.5228 0.5228
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0411 1 1
Onchocerca volvulus 0.0411 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6377 1
Brugia malayi hypothetical protein 0.0175 0.3589 0.3589
Loa Loa (eye worm) hypothetical protein 0.0236 0.5228 0.5228
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.3589 0.3589
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.3589 0.3589
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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 (binding) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 0.8913 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) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates 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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