3-(3-CYANOPHENYL)-1,1-DIMETHYLUREA


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	ZDWFQUORZLHJSX-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Nc1cccc(c1)C#N
InChI	InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H,12,14)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H11N3O
Molecular Weight	189.21
AlogP	1.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	56.13
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Lipophilicity, log P of the compound	None	0.98
Herbicidal activity against Vigna radiata var. radiata assessed per 100 m'2 after 10 days by greenhouse pot test	Vigna radiata var. radiata	0.4
Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min	Marchantia polymorpha	316227.77 nM
Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye	Spinacia oleracea	19952.62 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2271015
PubChem	53534950
SureChEMBL	SCHEMBL4610082
ZINC	ZINC68577294

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).