ANABASINE


UNII	LMS11II2LO
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	MTXSIJUGVMTTMU-JTQLQIEISA-N
Smiles	C1CC[C@H](NC1)c2cccnc2
InChI	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14N2
Molecular Weight	162.23
AlogP	1.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	24.92
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Disocciation constant, pKa of the compound at 37 degC	None	8.48
Disocciation constant, pKa of the compound at 25 degC	None	8.7
Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head	Apis mellifera	1980.0 nM
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs	Torpedo nobiliana	193000.0 nM
Displacement of [3H]nicotine from nAChR in Sprague-Dawley Rattus norvegicus (rat) whole brain homogenates	Rattus norvegicus	285.0 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	193000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1526229
FDA SRS	LMS11II2LO
PubChem	205586
SureChEMBL	SCHEMBL3465120

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).