Table 4 Results of oral toxicity prediction for shortlisted compounds.
From: Computational drug repurposing of Akt-1 allosteric inhibitors for non-small cell lung cancer
Endpoint | Target | Valganciclovir | Dasatinib | Indacaterol | Novobiocin | |||
|---|---|---|---|---|---|---|---|---|
Organ toxicity and Toxicity Endpoints | Hepatotoxicity | Inactive/0.92 | Inactive/0.63 | Inactive/ 0.74 | Inactive/ 0.58 | |||
Carcinogenicity | Active/0.50 | Active/0.50 | Inactive/ 0.60 | Inactive/ 0.66 | ||||
Immunotoxicity | Inactive/0.99 | Active/0.66 | Active/ 0.80 | Active/ 0.99 | ||||
Mutagenicity | Inactive/0.68 | Inactive/0.67 | Inactive/ 0.61 | Inactive/ 0.56 | ||||
Cytotoxicity | Inactive/0.74 | Inactive/0.63 | Inactive/ 0.66 | Inactive/ 0.56 | ||||
LD50 (mg/kg) | 5000 | 1000 | 369 | 962 | ||||
Toxicity class | 5 | 4 | 4 | 4 | ||||
Tox21-Nuclear receptor signalling pathways (Prediction/Probability) | Aryl hydrocarbon Receptor (AhR) | Inactive/0.97 | Inactive/0.86 | Inactive/ 0.76 | Inactive/ 0.84 | |||
Androgen Receptor (AR) | Inactive/0.99 | Inactive/0.98 | Inactive/ 0.97 | Inactive/ 0.97 | ||||
Androgen Receptor Ligand Binding Domain (AR-LBD) | Inactive/0.99 | Inactive/0.95 | Inactive/ 0.94 | Inactive/ 0.96 | ||||
Aromatase | Inactive/0.98 | Inactive/0.89 | Inactive/ 0.83 | Inactive/ 0.91 | ||||
Estrogen Receptor Alpha (ER) | Inactive/0.98 | Inactive/0.87 | Inactive/ 0.84 | Inactive/ 0.90 | ||||
Estrogen Receptor Ligand Binding Domain (ER-LBD) | Inactive/0.99 | Inactive/0.99 | Inactive/ 0.96 | Inactive/ 0.96 | ||||
Peroxisome Proliferator-Activated Receptor Gamma (PPAR-Gamma) | Inactive/0.99 | Inactive/0.83 | Inactive/ 0.95 | Inactive/ 0.93 | ||||
Tox21-Stress response pathway | Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (nrf2/ARE) | Inactive/0.99 | Inactive/0.96 | Inactive/ 0.94 | Inactive/ 0.95 | |||
Heat shock factor response element (HSE) | Inactive/0.98 | Inactive/0.96 | Inactive/ 0.94 | Inactive/ 0.95 | ||||
Mitochondrial Membrane Potential (MMP) | Inactive/0.98 | Inactive/0.82 | Inactive/ 0.80 | Inactive/ 0.68 | ||||
Phosphoprotein (Tumor Suppressor) p53 | Inactive/0.96 | Inactive/0.96 | Inactive/ 0.85 | Inactive 0.74/ | ||||
ATPase family AAA ___domain containing protein 5 (ATAD5) | Inactive/0.97 | Inactive/0.96 | Inactive/ 0.88 | Inactive/ 0.88 | ||||
Fathead minnow LC50 (96 h) | mg/ml | 40.54 (MoA = Narcosis) | N/A (Narcosis) | 23.18 (Narcosis) | N/A (AChE inhibition) | |||
48-h Daphnia magna LC50 | mg/L | 39.44 (Single model) | 159.42 | 3.03 | 0.0303 | |||
48-h T.pyriformis IGC50 | mg/ml | 23.06 (Nearest neighbour) | 4.63 | 2.20 | 15.63 | |||
Developmental toxicity | Value | Developmental toxicant Predvalue = 0.73 | Developmental toxicant Predvalue = 0.74 | Developmental toxicant Predvalue = 0.74 | Developmental toxicant Predvalue = 0.92 | |||
Mutagenicity | Result | Mutagenicity negative Predvalue = 0.31 | Mutagenicity negative Predvalue = 0.39 | Mutagenicity negative Predvalue = 0.03 | Mutagenicity negative Predvalue = 0.55 | |||
Oral rat LD50 | mg/kg | N/A (Consensus) | 1383.10 | 776.61 | 1188.43 | |||
Bioconcentration factor | Value | 0.11 (Consensus) | 3.51 | 7.29 | N/A | |||
