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Compound Detail

CHEMBL61772

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CN1CCCC1c1cncc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61772
Phase Preclinical
Structure Type MOL
InChI Key VKHLFAFBADEABG-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

241.1
MW (Da)
2.61
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13BrN2
MW 241.13
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.55

Activity Summary

Ki 4 meas. best 8.27
IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.27 7.6667 5.4 3
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 8.16 8.16 6.9 1
Neuronal nicotinic acetylcholine receptor
CHEMBL3350222
 IC50 7.72 7.72 19.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.4 nM 8.27 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854
Neuronal acetylcholine receptor Ki = 6.9 nM 8.16 Binding affinity towards nicotinic acetylcholine receptor using [3H]nicotine as ... 12113825
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.9 nM 8.16 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854
Neuronal nicotinic acetylcholine receptor IC50 = 19.0 nM 7.72 Binding affinity at NAChRs was determined by measuring the displacement of ([3H]... 8765504
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 270.0 nM 6.57 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854
Muscarinic acetylcholine receptor IC50 = 1600.0 nM 5.8 Muscarinic acetylcholine receptor binding (rat cortical membranes) was determine... 8765504

Literature References

PubMed DOI Target Context # Activities
16039854 10.1016/j.bmcl.2005.06.053 Neuronal acetylcholine receptor; alpha4/beta2 3
12113825 10.1016/s0960-894x(02)00298-6 Neuronal acetylcholine receptor 1
8765504 10.1021/jm960328w Neuronal nicotinic acetylcholine receptor 1
8765504 10.1021/jm960328w Muscarinic acetylcholine receptor 1
8765504 10.1021/jm960328w Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine