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Literature summary for 3.4.22.69 extracted from

  • Han, S.; Goins, C.; Arya, T.; Shin, W.; Maw, J.; Hooper, A.; Sonawane, D.; Porter, M.; Bannister, B.; Crouch, R.; Lindsey, A.; Lakatos, G.; Martinez, S.; Alvarado, J.; Akers, W.; Wang, N.; Jung, J.; MacDonald, J.; Stauffer, S.
    Structure-based optimization of ML300-derived, noncovalent inhibitors targeting the severe acute respiratory syndrome coronavirus 3CL protease (SARS-CoV-2 3CLpro) (2022), J. Med. Chem., 65, 2880-2904 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 3.4.22.69

Application

Application Comment Organism
analysis SARS-CoV-2-infected Vero E6 cell viability assay for detection of antiviral activity Severe acute respiratory syndrome coronavirus 2
analysis SARS-CoV-2-infected Vero E6 cell viability assay for detection of antiviral activity severe acute respiratory syndrome coronavirus

Crystallization (Commentary)

Crystallization (Comment) Organism
structures of SARS-CoV-1 and SARS-CoV-2 3CLpro enzymes in complex with multiple ML300-based inhibitors. The inhibitors utilize a noncovalent mode of action and complex in a noncanonical binding mode Severe acute respiratory syndrome coronavirus 2
structures of SARS-CoV-1 and SARS-CoV-2 3CLpro enzymes in complex with multiple ML300-based inhibitors. The inhibitors utilize a noncovalent mode of action and complex in a noncanonical binding mode severe acute respiratory syndrome coronavirus

Inhibitors

Inhibitors Comment Organism Structure
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0017 microM Severe acute respiratory syndrome coronavirus 2
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0058 microM Severe acute respiratory syndrome coronavirus 2
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide cytopathic effect inhibition assay, EC50 value 0.012 microM Severe acute respiratory syndrome coronavirus 2
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0088 microM Severe acute respiratory syndrome coronavirus 2
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0023 microM Severe acute respiratory syndrome coronavirus 2
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0029 microM Severe acute respiratory syndrome coronavirus 2
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0076 microM Severe acute respiratory syndrome coronavirus 2
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0019 microM Severe acute respiratory syndrome coronavirus 2
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
-
 severe acute respiratory syndrome coronavirus
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide cytopathic effect inhibition assay, EC50 value 0.0038 microM Severe acute respiratory syndrome coronavirus 2
ML300
-
 severe acute respiratory syndrome coronavirus
ML300 cytopathic effect inhibition assay, EC50 value 0.020 microM Severe acute respiratory syndrome coronavirus 2
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
 severe acute respiratory syndrome coronavirus
N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide cytopathic effect inhibition assay, EC50 value 0.0005 microM Severe acute respiratory syndrome coronavirus 2
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
-
 severe acute respiratory syndrome coronavirus
N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide cytopathic effect inhibition assay, EC50 value 0.0012 microM Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
severe acute respiratory syndrome coronavirus P0C6X7 i.e. replicase polyprotein 1ab
-
Severe acute respiratory syndrome coronavirus 2 P0DTD1 i.e. replicase polyprotein 1ab
-

Synonyms

Synonyms Comment Organism
3cLpro
-
 Severe acute respiratory syndrome coronavirus 2
3cLpro
-
 severe acute respiratory syndrome coronavirus

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.019
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
0.02
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 ML300
0.02
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus ML300
0.063
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
0.068
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 N-[4-(1H-imidazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
0.106
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
0.109
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(1H-benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
0.148
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(1H-benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
0.171
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
0.197
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
0.206
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
0.208
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
0.214
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[5-(1H-pyrazol-4-yl)-2-pyridyl]acetamide
0.25
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
0.27
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
0.328
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]acetamide
0.333
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
0.334
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus N-[4-(1H-pyrazol-4-yl)phenyl]-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)acetamide
0.336
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-(1H-pyrazol-4-yl)-3-pyridyl]acetamide
0.39
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(3-pyridyl)phenyl]acetamide
0.657
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
0.746
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-[4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]acetamide
0.93
-
 pH 7.5, 25°C severe acute respiratory syndrome coronavirus 2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
0.95
-
 pH 7.5, 25°C Severe acute respiratory syndrome coronavirus 2 2-(1H-benzotriazol-1-yl)-N-[4-(pyridin-3-yl)phenyl]-N-[(thiophen-3-yl)methyl]acetamide