4'-ETHYNYL-4-N-PROPYLBICYCLOORTHOBENZOATE


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	HFUCNMPQEAYQDJ-UHFFFAOYSA-N
Smiles	CCCC12COC(OC1)(OC2)c3ccc(cc3)C#C
InChI	InChI=1S/C16H18O3/c1-3-9-15-10-17-16(18-11-15,19-12-15)14-7-5-13(4-2)6-8-14/h2,5-8H,3,9-12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H18O3
Molecular Weight	258.31
AlogP	4.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	27.69
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Selectivity ratio of IC50 for recombinant human GABA receptor to IC50 for housefly GABA receptor	None	5.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2288583
PubChem	115223
SureChEMBL	SCHEMBL9212527

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).