ADMET Predictor® User Manual

2.9.3. MRP3

2.9.3. MRP3

The multidrug resistance-associated protein 3 (MRP3) and MRP4 behave like organic anion transporters. MRP3 transports substances like bile acids and organic anions out of cells and has been proposed to offset bile acid efflux when the bile salt export pump is impaired. Köck et al. measured inhibition of MRP3. This data was used by Ali et al. to create a classification model for 86 compounds using a 100 uM cutoff. They applied the model to a dataset of 1,470 drugs and purchased and tested 11 compounds that were predicted to inhibit MRP3. They also purchased and tested 10 compounds that were predicted to not inhibit MRP3. We combined the two datasets to create a set of 107 compounds, of which 43 inhibit MRP3 below 100 uM. The statistics for the model are shown in the table below.

Model

Set

Negatives

Positives

Total

Correct

Concordance

Sensitivity

Specificity

MRP3_Inh

Training

54

36

90

87

96.7%

94.4%

98.1%


Test

10

7

17

15

88.2%

85.7%

90.0%