N-(PYRIDIN-3-YLMETHYL)PROPAN-1-AMINE


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	GCBOUAABYXKHIS-UHFFFAOYSA-N
Smiles	CCCNCc1cccnc1
InChI	InChI=1S/C9H14N2/c1-2-5-10-7-9-4-3-6-11-8-9/h3-4,6,8,10H,2,5,7H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.22
AlogP	1.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	24.92
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Disocciation constant, pKa of the compound at 37 degC	None	8.38
Displacement of [3H]alpha-bungarotoxin from nAChR in honeybee head membrane after 60 min by scintillation counting	Apis mellifera	1000000.0 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
Inhibition of Musca domestica (house fly) acetylcholinesterase	Musca domestica	17000000.0 nM
Insecticidal activity against Musca domestica (house fly) assessed as mortality relative to nicotine	Musca domestica	0.15

Cross References

Resources	Reference
ChEMBL	CHEMBL2286833
PubChem	4716572
SureChEMBL	SCHEMBL3738479

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).