CONIINE


UNII	C479P32L2D
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	NDNUANOUGZGEPO-QMMMGPOBSA-N
Smiles	CCC[C@H]1CCCCN1
InChI	InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H17N
Molecular Weight	127.23
AlogP	2.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity
Displacement of [3H]alpha-bungarotoxin from nAChR in honeybee head membrane after 60 min by scintillation counting	Apis mellifera	262000.0 nM
Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting	Musca domestica	1000000.0 nM
Increase in [3H]PCP binding to nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	None
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	1027000.0 nM
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method	Torpedo nobiliana	30500.0 nM
Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homogenates	Apis mellifera	166000.0 nM
Displacement of [3H]PCP from nAChR in Apis mellifera (honeybee0 head homogenates	Apis mellifera	5560.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2287063
FDA SRS	C479P32L2D
PubChem	441072
SureChEMBL	SCHEMBL335908

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).