SID17509680


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	IPXFIAVYHUNYTK-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccccc1Oc2ccccc2Cl
InChI	InChI=1S/C12H8ClNO3/c13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(15)16/h1-8H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H8ClNO3
Molecular Weight	249.65
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	55.05
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Growth inhibition of Bipolaris sorokiniana at 50 ug/ml after 4 days by poisoned food technique	Bipolaris sorokiniana	88.7 %
Growth inhibition of Bipolaris sorokiniana at 500 ug/ml after 4 days by poisoned food technique	Bipolaris sorokiniana	71.1 %
Growth inhibition of Alternaria brassicae at 50 ug/ml after 4 days by poisoned food technique	Alternaria brassicae	64.5 %
Growth inhibition of Alternaria brassicae at 500 ug/ml after 4 days by poisoned food technique	Alternaria brassicae	76.2 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 50 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. cucumerinum	48.0 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 500 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. cucumerinum	53.8 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 50 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. vasinfectum	59.7 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 500 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. vasinfectum	58.0 %
Growth inhibition of Magnaporthe oryzae at 50 ug/ml after 4 days by poisoned food technique	Magnaporthe oryzae	51.0 %
Growth inhibition of Magnaporthe oryzae at 500 ug/ml after 4 days by poisoned food technique	Magnaporthe oryzae	71.6 %
Growth inhibition of Alternaria alternata at 50 ug/ml after 4 days by poisoned food technique	Alternaria alternata	52.8 %
Growth inhibition of Fusarium graminearum at 500 ug/ml after 4 days by poisoned food technique	Fusarium graminearum	78.6 %
Growth inhibition of Alternaria alternata at 500 ug/ml after 4 days by poisoned food technique	Alternaria alternata	74.0 %
Growth inhibition of Fusarium graminearum at 50 ug/ml after 4 days by poisoned food technique	Fusarium graminearum	65.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1411385
PubChem	3432930
SureChEMBL	SCHEMBL9266291
ZINC	ZINC00265028

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).