1-(3-CHLOROPHENYL)PROPAN-1-ONE


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	PQWGFUFROKIJBO-UHFFFAOYSA-N
Smiles	CCC(=O)c1cccc(Cl)c1
InChI	InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H9ClO
Molecular Weight	168.62
AlogP	2.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Antifungal activity against Colletotrichum gloeosporioides 20122-CECT assessed as inhibition of radial growth at 50 ug/mL at 25 degC measured after 5 days	Colletotrichum gloeosporioides	22.0 %
Antifungal activity against Colletotrichum gloeosporioides 20122-CECT assessed as inhibition of radial growth at 100 ug/mL at 25 degC measured after 5 days	Colletotrichum gloeosporioides	28.0 %
Antifungal activity against Colletotrichum gloeosporioides 20122-CECT assessed as inhibition of radial growth at 150 ug/mL at 25 degC measured after 5 days	Colletotrichum gloeosporioides	42.0 %
Antifungal activity against Botryotinia fuckeliana 2100 assessed as inhibition of radial growth at 50 ug/mL at 25 degC measured after 5 days	Botryotinia fuckeliana	26.0 %
Antifungal activity against Botryotinia fuckeliana 2100 assessed as inhibition of radial growth at 100 ug/mL at 25 degC measured after 5 days	Botryotinia fuckeliana	49.0 %
Antifungal activity against Botryotinia fuckeliana 2100 assessed as inhibition of radial growth at 150 ug/mL at 25 degC measured after 5 days	Botryotinia fuckeliana	91.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251583
PubChem	587128
SureChEMBL	SCHEMBL116338

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).