General Information of the Compound
Compound ID
CP0000212
Compound Name
()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
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Synonyms
(R)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[221]heptane
140111-52-0
208/210 Epibatidine
AC1L1AYB
AC1Q3PYA
BSPBio_001263
CHEMBL6623
KBioGR_000603
KBioSS_000603
NLPRAJRHRHZCQQ-UHFFFAOYSA-N
SR-01000597620
[125I]EPIBATIDINE
[125I]epibatidine
[3H]EPIBATIDINE
[3H]epibatidine
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Structure
Formula
C11H13ClN2
Molecular Weight
208.692
Canonical SMILES
Clc1ccc(cn1)C1CC2CCC1N2
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InChI
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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InChIKey
NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.3429
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
24.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 1204
SID: 14773265
ChEMBL ID
CHEMBL6623
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03766, Acetylcholine receptor subunit alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000005 TE 671
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 160 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06580, Neuronal acetylcholine receptor subunit alpha-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.025 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02515, Neuronal acetylcholine receptor subunit alpha-3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT07206, Neuronal acetylcholine receptor subunit alpha-4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000024 M10
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.037 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 31 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 1.06 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Kd = 6.31 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 3500 nM
2 ED50 = 1100 nM
3 Ki = 25 nM
Clinical Information about the Compound
Drug 1 ( [125I]epibatidine )
Drug Name [125I]epibatidine
Target(s)
Neuronal acetylcholine receptor beta-2 (CHRNB2)
 Target Info 
Agonist
Muscarinic acetylcholine receptor M5 (CHRM5)
 Target Info 
Agonist
Neuronal acetylcholine receptor alpha-7 (CHRNA7)
 Target Info 
Agonist