SID14728753


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	CKDXMDQLLTWLHF-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=NC(CO2)c3ccccc3
InChI	InChI=1S/C16H15NO2/c1-18-14-9-7-13(8-10-14)16-17-15(11-19-16)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H15NO2
Molecular Weight	253.3
AlogP	3.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	30.82
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated radish leaf assessed as mortality at 500 ppm	Myzus persicae	0.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) in compound treated radish leaf assessed as mortality at 500 ppm	Plutella xylostella	0.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in compound treated rice seedlings assessed as mortality at 500 ppm	Nephotettix cincticeps	10.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as mortality of egg at 1000 ppm at 24 degC measured after 1 week	Tetranychus urticae	0.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as larvicidal activity	Tetranychus urticae	100.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL213109
PubChem	9547841

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).