CHLORIMURON ETHYL


Synonyms	Chlorimuron Ethyl
UNII	B00AW0IM5Q
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	NSWAMPCUPHPTTC-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2
InChI	InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H15ClN4O6S
Molecular Weight	414.82
AlogP	2.44
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	144.95
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Inhibition of Arabidopsis thaliana AHAS expressed in Escherichia coli strain BL21 (DE3) by colorimetric assay	Arabidopsis thaliana	10.8 nM
Herbicidal activity against Trifolium repens measured after 14 days relative to control	Trifolium repens	9.98 ug.mL-1
Herbicidal activity against Dactylis glomerata measured after 14 days relative to control	Dactylis glomerata	15.23 ug.mL-1
Herbicidal activity against Cyperus iria measured after 14 days relative to control	Cyperus iria	12.89 ug.mL-1
Herbicidal activity against Echinochloa crus-galli (barnyard grass) measured after 14 days relative to control	Echinochloa crus-galli	10.65 ug.mL-1
Herbicidal activity against Trifolium repens at 15 g a.i./ha measured after 14 days relative to control	Trifolium repens	95.69 %
Herbicidal activity against Dactylis glomerata at 15 g a.i./ha measured after 14 days relative to control	Dactylis glomerata	78.25 %
Herbicidal activity against Cyperus iria at 15 g a.i./ha measured after 14 days relative to control	Cyperus iria	92.23 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 15 g a.i./ha measured after 14 days relative to control	Echinochloa crus-galli	98.32 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1231791
FDA SRS	B00AW0IM5Q
PDB	CIE
PubChem	56160
SureChEMBL	SCHEMBL54938
ZINC	ZINC00900590

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).