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Compound Detail

CHEMBL58231

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CN1CCCC1c1ccc(Br)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58231
Phase Preclinical
Structure Type MOL
InChI Key QKSAQBUVZWITMX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

241.1
MW (Da)
2.61
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.70
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 -0.26

Activity Summary

Ki 4 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.35 9.3167 0.5 3
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 9.35 9.35 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 0.45 nM 9.35 Binding affinity towards nicotinic acetylcholine receptor using [3H]nicotine as ... 12113825
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.45 nM 9.35 Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alph... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.5 nM 9.3 Affinity at alpha4-beta2 nACh receptors in rat brain (minus cerebellum) homogena... 12639569
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.5 nM 9.3 Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 usi... 16039854

Literature References

PubMed DOI Target Context # Activities
12113825 10.1016/s0960-894x(02)00298-6 Neuronal acetylcholine receptor 1
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1
12639569 10.1016/s0960-894x(02)01031-4 Neuronal acetylcholine receptor; alpha4/beta2 1
16039854 10.1016/j.bmcl.2005.06.053 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine