8-CL-D-DIBOA


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	WSYPKJIPQMYNKZ-UHFFFAOYSA-N
Smiles	ON1C(=O)COc2c(Cl)cccc12
InChI	InChI=1S/C8H6ClNO3/c9-5-2-1-3-6-8(5)13-4-7(11)10(6)12/h1-3,12H,4H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H6ClNO3
Molecular Weight	199.59
AlogP	1.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	49.77
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 64 uM after 5 days at 25 degC	Echinochloa crus-galli	60.0 %
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root length at 64 uM after 7 days at 25 degC	Oryza sativa	10.0 %
Selectivity index, ratio of IC50 for Echinochloa crus-galli L. Beauv to IC50 for Oryza sativa L.	None	11.33
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root length after 7 days at 25 degC	Oryza sativa	501000.0 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length after 5 days at 25 degC	Echinochloa crus-galli	44000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2270715
SureChEMBL	SCHEMBL6520164
ZINC	ZINC33494414

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).