SID24818122


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	ALNDHUQPXHHNON-YFHOEESVSA-N
Smiles	[O-][N+](=O)\C=C/1\NCCN1Cc2ccc(Cl)nc2
InChI	InChI=1S/C10H11ClN4O2/c11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17/h1-2,5,7,12H,3-4,6H2/b10-7-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H11ClN4O2
Molecular Weight	254.67
AlogP	1.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	73.98
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Insecticidal activity against apterous adult stage of Aphis craccivora (cowpea aphid) in horsebean leaves assessed as mortality at 500 mg/l at 25 +/-1 degC treated for 5 secs measured after 24 hr by leaf-dip method	Aphis craccivora	100.0 %
Insecticidal activity against apterous adult stage of Aphis craccivora (cowpea aphid) in horsebean leaves assessed as mortality at 25 +/-1 degC treated for 5 secs measured after 24 hr by leaf-dip method	Aphis craccivora	5120.0 nM
Insecticidal activity against second instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 500 mg/l at 25 +/-1 degC after 48 hr	Mythimna separata	100.0 %
Insecticidal activity against second instar larval stage of Mythimna separata (Oriental armyworm) in compound pretreated corn leaves assessed as mortality at 25 +/-1degC after 48 hr	Mythimna separata	70870.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1867020
PubChem	3037418
SureChEMBL	SCHEMBL6624321

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).