ALPHA-NAPHTHYLACETATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	VGKONPUVOVVNSU-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cccc2ccccc12
InChI	InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.21
AlogP	2.51
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Ratio of activity of aliesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate to activity of aliesterase in susceptible Laodelphax striatella homogenate	Laodelphax striatella	4.1
Ratio of activity of aliesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate to activity of aliesterase in susceptible Laodelphax striatella homogenate	Laodelphax striatella	4.3
Activity of aliesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate assessed per 10 min per ug protein after 10 min by van Asperen method	Laodelphax striatella	27.0 nmol
Activity of aliesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate assessed per 10 min per ug protein after 10 min by van Asperen method	Laodelphax striatella	29.0 nmol
Activity of aliesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate assessed per 10 min per ug protein after 10 min by van Asperen method	Laodelphax striatella	6.6 nmol
Binding affinity to carboxylesterase in organophosphate-resistant Chilo suppressalis (rice stem borer) midgut soluble fraction assessed as inhibition of [14C]fenitroxon-sequestering activity at 10 umol/ml	Chilo suppressalis	61.8 %
Activity of carboxylesterase in organophosphate-resistant Chilo suppressalis (rice stem borer) fifth-instar larvae assessed per mg protein per 15 min	Chilo suppressalis	1875.0 uM
Activity of carboxylesterase in wild-type Chilo suppressalis (rice stem borer) fifth-instar larvae assessed per mg protein per 15 min	Chilo suppressalis	74.1 uM

Cross References

Resources	Reference
ChEMBL	CHEMBL2286101
PubChem	13247
SureChEMBL	SCHEMBL76633
ZINC	ZINC03861780

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).