SID49641894


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	UELQPMYVOWTTFY-UHFFFAOYSA-N
Smiles	Cn1c(COc2ccc(F)cc2)nc3ccccc13
InChI	InChI=1S/C15H13FN2O/c1-18-14-5-3-2-4-13(14)17-15(18)10-19-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H13FN2O
Molecular Weight	256.27
AlogP	3.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth after 1 week	Fusarium solani	31.52 ug.mL-1
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth after 1 week	Alternaria solani	69.35 ug.mL-1
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth after 1 week	Botryotinia fuckeliana	120.0 ug.mL-1
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth after 1 week	Colletotrichum gloeosporioides	100.0 ug.mL-1
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth after 1 week	Cytospora	58.25 ug.mL-1
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Fusarium solani	83.87 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Botryotinia fuckeliana	47.37 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Alternaria solani	85.22 %
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Cytospora	80.6 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 100 ug/ml after 1 week	Colletotrichum gloeosporioides	62.67 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1567110
PubChem	974483
SureChEMBL	SCHEMBL4102373
ZINC	ZINC00615462

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).