1-ACETYL-2-PHENYLINDOLE

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WXKQMCXQOXPSKQ-UHFFFAOYSA-N
Smiles CC(=O)n1c(cc2ccccc12)c3ccccc3
InChI
InChI=1S/C16H13NO/c1-12(18)17-15-10-6-5-9-14(15)11-16(17)13-7-3-2-4-8-13/h2-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13NO
Molecular Weight 235.28
AlogP 3.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 22.0
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as DNA content at 0.5 times of IC50 concentration (Rvb = 15.5 +/- 0.5 mg/l) Macrophomina phaseolina 8.3 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as DNA content at 0.25 times of IC50 concentration (Rvb = 15.5 +/- 0.5 mg/l) Macrophomina phaseolina 10.3 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as DNA content at 0.1 times of IC50 concentration (Rvb = 15.5 +/- 0.5 mg/l) Macrophomina phaseolina 11.7 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as RNA content at 2 times of IC50 concentration (Rvb = 16.1 +/- 0.4 mg/l) Macrophomina phaseolina 6.7 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as RNA content at 1 times of IC50 concentration (Rvb = 16.1 +/- 0.4 mg/l) Macrophomina phaseolina 8.5 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as RNA content at 0.5 times of IC50 concentration (Rvb = 16.1 +/- 0.4 mg/l) Macrophomina phaseolina 8.6 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as RNA content at 0.25 times of IC50 concentration (Rvb = 16.1 +/- 0.4 mg/l) Macrophomina phaseolina 10.6 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as RNA content at 0.1 times of IC50 concentration (Rvb = 16.1 +/- 0.4 mg/l) Macrophomina phaseolina 12.9 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as DNA content at 2 times of IC50 concentration (Rvb = 49.5 +/- 1.6 mg/l) Fusarium culmorum 19.5 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as DNA content at 1 times of IC50 concentration (Rvb = 49.5 +/- 1.6 mg/l) Fusarium culmorum 27.2 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as DNA content at 0.5 times of IC50 concentration (Rvb = 49.5 +/- 1.6 mg/l) Fusarium culmorum 28.0 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as DNA content at 0.1 times of IC50 concentration (Rvb = 49.5 +/- 1.6 mg/l) Fusarium culmorum 43.6 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as DNA content at 0.25 times of IC50 concentration (Rvb = 49.5 +/- 1.6 mg/l) Fusarium culmorum 29.9 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as RNA content at 2 times of IC50 concentration (Rvb = 51.5 +/- 1.5 mg/l) Fusarium culmorum 20.3 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as RNA content at 0.5 times of IC50 concentration (Rvb = 51.5 +/- 1.5 mg/l) Fusarium culmorum 29.2 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as RNA content at 1 times of IC50 concentration (Rvb = 51.5 +/- 1.5 mg/l) Fusarium culmorum 28.3 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as RNA content at 0.25 times of IC50 concentration (Rvb = 51.5 +/- 1.5 mg/l) Fusarium culmorum 31.1 mg/L
Invivo effect on peroxidase activity in Fusarium culmorum assessed as RNA content at 0.1 times of IC50 concentration (Rvb = 51.5 +/- 1.5 mg/l) Fusarium culmorum 45.4 mg/L
Inhibition of peroxidase activity in Pythium debaryanum Pythium debaryanum 96.14 ug.mL-1
Activation of peroxidase activity in Macrophomina phaseoli Macrophomina phaseolina 5.9 ug ml-1
Inhibition of peroxidase activity in Rhizoctonia solani at 2 times of IC50 concentration Rhizoctonia solani -87.7 %
Activation of peroxidase activity in Rhizoctonia solani Rhizoctonia solani 11.7 ug ml-1
Inhibition of peroxidase activity in Rhizoctonia solani at 1 times of IC50 concentration Rhizoctonia solani -1200.0 %
Inhibition of peroxidase activity in Rhizoctonia solani at 0.5 times of IC50 concentration Rhizoctonia solani -175.0 %
Inhibition of peroxidase activity in Rhizoctonia solani at 0.1 times of IC50 concentration Rhizoctonia solani -275.0 %
Inhibition of peroxidase activity in Rhizoctonia solani at 0.25 times of IC50 concentration Rhizoctonia solani -212.0 %
Inhibition of peroxidase activity in Pythium debaryanum at 2 times of IC50 concentration Pythium debaryanum 25.7 %
Inhibition of peroxidase activity in Pythium debaryanum at 1 times of IC50 concentration Pythium debaryanum 19.1 %
Inhibition of peroxidase activity in Pythium debaryanum at 0.5 times of IC50 concentration Pythium debaryanum 1.3 %
Inhibition of peroxidase activity in Pythium debaryanum at 0.25 times of IC50 concentration Pythium debaryanum 3.0 %
Inhibition of peroxidase activity in Pythium debaryanum at 0.1 times of IC50 concentration Pythium debaryanum 0.0 %
Inhibition of peroxidase activity in Macrophomina phaseoli at 2 times of IC50 concentration Macrophomina phaseolina -261.0 %
Inhibition of peroxidase activity in Macrophomina phaseoli at 1 times of IC50 concentration Macrophomina phaseolina -150.0 %
Inhibition of peroxidase activity in Macrophomina phaseoli at 0.5 times of IC50 concentration Macrophomina phaseolina -139.0 %
Inhibition of peroxidase activity in Macrophomina phaseoli at 0.25 times of IC50 concentration Macrophomina phaseolina -111.0 %
Inhibition of peroxidase activity in Macrophomina phaseoli at 0.1 times of IC50 concentration Macrophomina phaseolina -66.7 %
Inhibition of peroxidase activity in Fusarium culmorum at 2 times of IC50 concentration Fusarium culmorum -115.0 %
Inhibition of peroxidase activity in Fusarium culmorum at 1 times of IC50 concentration Fusarium culmorum -23.1 %
Inhibition of peroxidase activity in Fusarium culmorum at 0.5 times of IC50 concentration Fusarium culmorum -7.9 %
Inhibition of peroxidase activity in Fusarium culmorum at 0.25 times of IC50 concentration Fusarium culmorum 23.7 %
Inhibition of peroxidase activity in Fusarium culmorum at 0.1 times of IC50 concentration Fusarium culmorum 85.0 %
Inhibition of polyphenoloxidase activity in Macrophomina phaseoli Macrophomina phaseolina 80.2 ug.mL-1
Inhibition of polyphenoloxidase activity in Pythium debaryanum Pythium debaryanum 45.6 ug.mL-1
Inhibition of polyphenoloxidase activity in Fusarium culmorum Fusarium culmorum 41.5 ug.mL-1
Fungicidal activity against Fusarium culmorum assessed as inhibition of hyphal growth by radial growth test Fusarium culmorum 86.7 ug.mL-1
Fungicidal activity against Pythium debaryanum assessed as inhibition of hyphal growth by radial growth test Pythium debaryanum 15.0 ug.mL-1
Fungicidal activity against Rhizoctonia solani assessed as inhibition of hyphal growth by radial growth test Rhizoctonia solani 37.5 ug.mL-1
Fungicidal activity against Macrophomina phaseoli assessed as inhibition of hyphal growth by radial growth test Macrophomina phaseolina 93.0 ug.mL-1
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as total soluble sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 20.1 +/- 0.8 mg/g of dry weight) Rhizoctonia solani 2.8 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as total soluble sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 20.1 +/- 0.8 mg/g of dry weight) Rhizoctonia solani 6.0 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as total soluble sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 20.1 +/- 0.8 mg/g of dry weight) Rhizoctonia solani 10.8 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as total soluble sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 20.1 +/- 0.8 mg/g of dry weight) Rhizoctonia solani 12.2 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as non-reducing sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 2.8 +/- 0.2 mg/g of dry weight) Rhizoctonia solani 0.2 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as non-reducing sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 2.8 +/- 0.2 mg/g of dry weight) Rhizoctonia solani 0.4 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as non-reducing sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 2.8 +/- 0.2 mg/g of dry weight) Rhizoctonia solani 1.2 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as non-reducing sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 2.8 +/- 0.2 mg/g of dry weight) Rhizoctonia solani 2.5 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as reduced sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 17.3 +/- 1 mg/g of dry weight) Rhizoctonia solani 2.6 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as reduced sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 17.3 +/- 1 mg/g of dry weight) Rhizoctonia solani 5.6 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as reduced sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 17.3 +/- 1 mg/g of dry weight) Rhizoctonia solani 9.6 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as reduced sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 17.3 +/- 1 mg/g of dry weight) Rhizoctonia solani 9.7 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as total soluble sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 19.3 +/- 0.7 mg/g of dry weight) Macrophomina phaseolina 34.7 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as total soluble sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 19.3 +/- 0.7 mg/g of dry weight) Macrophomina phaseolina 31.0 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as total soluble sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 19.3 +/- 0.7 mg/g of dry weight) Macrophomina phaseolina 22.2 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as total soluble sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 19.3 +/- 0.7 mg/g of dry weight) Macrophomina phaseolina 4.2 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as non-reducing sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 12 +/- 0.8 mg/g of dry weight) Macrophomina phaseolina 8.9 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as non-reducing sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 12 +/- 0.8 mg/g of dry weight) Macrophomina phaseolina 10.2 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as non-reducing sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 12 +/- 0.8 mg/g of dry weight) Macrophomina phaseolina 7.4 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as non-reducing sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 12 +/- 0.8 mg/g of dry weight) Macrophomina phaseolina 1.7 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as reduced sugar content per gram of dry hyphal at 1 times of IC50 concentration (Rvb = 7.3 +/- 0.5 mg/g of dry weight) Macrophomina phaseolina 25.8 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as reduced sugar content per gram of dry hyphal at 0.5 times of IC50 concentration (Rvb = 7.3 +/- 0.5 mg/g of dry weight) Macrophomina phaseolina 20.8 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as reduced sugar content per gram of dry hyphal at 0.25 times of IC50 concentration (Rvb = 7.3 +/- 0.5 mg/g of dry weight) Macrophomina phaseolina 14.8 mg
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as reduced sugar content per gram of dry hyphal at 0.1 times of IC50 concentration (Rvb = 7.3 +/- 0.5 mg/g of dry weight) Macrophomina phaseolina 2.5 mg
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as DNA content at 2 times of IC50 concentration (Rvb = 24 +/- 0.7 mg/l) Rhizoctonia solani 34.7 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as DNA content at 1 times of IC50 concentration (Rvb = 24 +/- 0.7 mg/l) Rhizoctonia solani 31.4 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as DNA content at 0.5 times of IC50 concentration (Rvb = 24 +/- 0.7 mg/l) Rhizoctonia solani 26.6 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as DNA content at 0.25 times of IC50 concentration (Rvb = 24 +/- 0.7 mg/l) Rhizoctonia solani 25.2 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as DNA content at 0.1 times of IC50 concentration (Rvb = 24 +/- 0.7 mg/l) Rhizoctonia solani 23.2 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as RNA content at 2 times of IC50 concentration (Rvb = 25 +/- 0.7 mg/l) Rhizoctonia solani 36.1 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as RNA content at 1 times of IC50 concentration (Rvb = 25 +/- 0.7 mg/l) Rhizoctonia solani 32.6 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as RNA content at 0.5 times of IC50 concentration (Rvb = 25 +/- 0.7 mg/l) Rhizoctonia solani 27.9 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as RNA content at 0.25 times of IC50 concentration (Rvb = 25 +/- 0.7 mg/l) Rhizoctonia solani 26.2 mg/L
In vivo effect on peroxidase activity in Rhizoctonia solani assessed as RNA content at 0.1 times of IC50 concentration (Rvb = 25 +/- 0.7 mg/l) Rhizoctonia solani 23.6 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as DNA content at 2 times of IC50 concentration (Rvb = 31 +/- 0.8 mg/l) Pythium debaryanum 21.6 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as DNA content at 1 times of IC50 concentration (Rvb = 31 +/- 0.8 mg/l) Pythium debaryanum 17.5 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as DNA content at 0.5 times of IC50 concentration (Rvb = 31 +/- 0.8 mg/l) Pythium debaryanum 11.3 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as DNA content at 0.25 times of IC50 concentration (Rvb = 31 +/- 0.8 mg/l) Pythium debaryanum 25.8 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as DNA content at 0.1 times of IC50 concentration (Rvb = 31 +/- 0.8 mg/l) Pythium debaryanum 26.0 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as RNA content at 2 times of IC50 concentration (Rvb = 32.2 +/- 0.7 mg/l) Pythium debaryanum 22.5 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as RNA content at 1 times of IC50 concentration (Rvb = 32.2 +/- 0.7 mg/l) Pythium debaryanum 18.2 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as RNA content at 0.5 times of IC50 concentration (Rvb = 32.2 +/- 0.7 mg/l) Pythium debaryanum 11.8 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as RNA content at 0.25 times of IC50 concentration (Rvb = 32.2 +/- 0.7 mg/l) Pythium debaryanum 26.8 mg/L
In vivo effect on peroxidase activity in Pythium debaryanum assessed as RNA content at 0.1 times of IC50 concentration (Rvb = 32.2 +/- 0.7 mg/l) Pythium debaryanum 27.0 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as DNA content at 2 times of IC50 concentration (Rvb = 15.5 +/- 0.5 mg/l) Macrophomina phaseolina 6.5 mg/L
Invivo effect on peroxidase activity in Macrophomina phaseoli assessed as DNA content at 1 times of IC50 concentration (Rvb = 15.5 +/- 0.5 mg/l) Macrophomina phaseolina 8.2 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL2271980
PubChem 157204
SureChEMBL SCHEMBL13940630
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