Table 3 Predicted toxicity risks of the selected compounds using ProTox-II.

From: Structure-based identification of novel FAK1 inhibitors using pharmacophore modeling, molecular dynamics, and MM/PBSA calculations

Compound

Hepatotoxicity

Carcinogenicity

Mutagenicity

Cytotoxicity

Predicted LD50

P.T.C a

ZINC23845603

Inactive (0.68)

Inactive (0.62)

Inactive (0.74)

Inactive (0.67)

1000 mg/kg

4

ZINC44851809

Inactive (0.64)

Inactive (0.57)

Inactive (0.60)

Inactive (0.66)

1500 mg.kg

4

ZINC266691666

Inactive (0.81)

Inactive (0.61)

Inactive (0.63)

Inactive (0.65)

800 mg/kg

4

ZINC20267780

Inactive (0.77)

Inactive (0.52)

Inactive (0.63)

Inactive (0.77)

1000 mg/kg

4

  1. a “Predicted Toxicity Class” is a number from 1 to 6 that higher numbers indicate lower toxicity..
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