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Assay Detail

CHEMBL3867372

Review assay metadata, readout intent, target linkage, and publication context from the same page.

Binding
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADPH measured after 60 mins by resazurin/diaphorase coupled assay
24
Total Activities
24
Compounds Tested
1
Activity Types
0
Assay Parameters

Assay Information

Assay Type Binding
Organism Toxoplasma gondii
Tissue Plasma
Confidence 9 — Direct single protein target
Curated By Autocuration

Target

Bifunctional dihydrofolate reductase-thymidylate synthase (CHEMBL2425)
Type SINGLE PROTEIN
Organism Toxoplasma gondii

Publication

Discovery of Potent and Selective Leads against Toxoplasma gondii Dihydrofolate Reductase via Structure-Based Design.
Welsch ME, Zhou J, Gao Y, Yan Y, Porter G, Agnihotri G, Li Y, Lu H, Chen Z, Thomas SB.
ACS Med Chem Lett (2016) 7 : 1124 -1129
PubMed 27994750 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 24 6.26 8.06

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL3953119 1 8.06
CHEMBL3953069 1 7.77
CHEMBL34259 METHOTREXATE 4.0 1 7.15
CHEMBL3901807 1 6.70
CHEMBL36 PYRIMETHAMINE 4.0 1 6.64
CHEMBL3912823 1 6.43
CHEMBL3980903 1 6.34
CHEMBL3910843 1 6.04
CHEMBL3972872 1 6.02
CHEMBL3963161 1 6.01
CHEMBL3921798 1 5.96
CHEMBL3958219 1 5.62
CHEMBL3970251 1 5.57
CHEMBL3940818 1 5.52
CHEMBL3930739 1 4.10
CHEMBL3949585 1 -
CHEMBL3906933 1 -
CHEMBL3892841 1 -
CHEMBL3936777 1 -
CHEMBL3962899 1 -
CHEMBL3924966 1 -
CHEMBL3948504 1 -
CHEMBL3935452 1 -
CHEMBL3896873 1 -

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL3953119 IC50 = 8.7 nM 8.06
CHEMBL3953069 IC50 = 17.0 nM 7.77
CHEMBL34259 METHOTREXATE IC50 = 71.0 nM 7.15
CHEMBL3901807 IC50 = 200.0 nM 6.70
CHEMBL36 PYRIMETHAMINE IC50 = 230.0 nM 6.64
CHEMBL3912823 IC50 = 370.0 nM 6.43
CHEMBL3980903 IC50 = 460.0 nM 6.34
CHEMBL3910843 IC50 = 910.0 nM 6.04
CHEMBL3972872 IC50 = 950.0 nM 6.02
CHEMBL3963161 IC50 = 980.0 nM 6.01
CHEMBL3921798 IC50 = 1100.0 nM 5.96
CHEMBL3958219 IC50 = 2400.0 nM 5.62
CHEMBL3970251 IC50 = 2700.0 nM 5.57
CHEMBL3940818 IC50 = 3000.0 nM 5.52
CHEMBL3930739 IC50 = 80000.0 nM 4.10
CHEMBL3949585 IC50 > 10000.0 nM -
CHEMBL3906933 IC50 > 10000.0 nM -
CHEMBL3892841 IC50 > 10000.0 nM -
CHEMBL3936777 IC50 > 10000.0 nM -
CHEMBL3962899 IC50 > 10000.0 nM -
CHEMBL3924966 IC50 > 10000.0 nM -
CHEMBL3948504 IC50 > 10000.0 nM -
CHEMBL3935452 IC50 > 10000.0 nM -
CHEMBL3896873 IC50 > 10000.0 nM -