ALLIDOCHLOR


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	WVECKRTXZJBQIJ-UHFFFAOYSA-N
Smiles	ClCC(=O)N(CC#C)CC#C
InChI	InChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H8ClNO
Molecular Weight	169.61
AlogP	2.5
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Inhibition of Saccharomyces cerevisiae INVSc1 ELO at 100 uM after 18 to 20 hr by GC/MS analysis	Saccharomyces cerevisiae	None
Growth inhibition of Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr	Saccharomyces cerevisiae	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	1995.26 nM
Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	79.43 nM
Herbicidal activity against Arabidopsis thaliana assessed as apperance of fiddle head phenotype	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged At5g43760 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged At1g04220 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged CER60 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged KCS2 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged KCS1 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None
Inhibition of Arbidopsis thaliana C-terminal His-tagged FAE1 expressed in Saccharomyces cerevisiae INVSc1 at 100 uM after 18 to 20 hr by GC/MS analysis	Arabidopsis thaliana	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2252189
PubChem	55303695
SureChEMBL	SCHEMBL4273793

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).