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Compound Detail

CHEMBL63102

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Clc1ccc(C2=CCCC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63102
Phase Preclinical
Structure Type MOL
InChI Key TVSNVPGPFGAKPT-UHFFFAOYSA-N
7
Targets
17
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
3.03
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.76
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 C13H15ClN2
MW 234.73
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.72

Activity Summary

Ki 14 meas. best 10.4
IC50 2 meas. best 9.28
EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.4 9.985 0.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.77 9.365 0.2 4
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 9.57 8.965 0.3 2
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 9.28 8.67 0.5 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 8.19 8.19 6.5 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 Ki 6.28 6.28 527.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.56 5.5533 2760.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.04 nM 10.4 Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor 22222032
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1698 nM 9.77 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.27 nM 9.57 Displacement of [3H]nicotine from nAChR alpha4beta2 receptor 22222032
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.27 nM 9.57 Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain membrane 18644719
Neuronal acetylcholine receptor Ki = 0.27 nM 9.57 Compound was evaluated for potency towards nicotinic acetylcholine receptor in r... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.27 nM 9.57 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha4-beta2 12109907
Neuronal acetylcholine receptor IC50 = 0.53 nM 9.28 Compound was evaluated for inhibitory activity towards nicotinic acetylcholine r... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.8 nM 8.55 Displacement of [3H]epibatidine from nAChR alpha4beta2 receptor on rat cortical ... 22222032
Neuronal acetylcholine receptor Ki = 4.4 nM 8.36 Compound was evaluated for potency towards nicotinic acetylcholine receptor in r... -
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6.5 nM 8.19 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4 12109907
Neuronal acetylcholine receptor IC50 = 8.79 nM 8.06 Compound was evaluated for inhibitory activity towards nicotinic acetylcholine r... -
Neuronal acetylcholine receptor subunit alpha-7 Ki = 12.0 nM 7.92 Displacement of [3H]methyllycaconitine from nAChR alpha7 receptor 22222032
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 310.0 nM 6.51 Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as... 12109907
Unchecked Ki = 527.0 nM 6.28 Displacement of [3H]bungarotoxin from nAChR alpha7 receptor on rat cortical memb... 22222032
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2760.0 nM 5.56 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7 12109907
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2790.0 nM 5.55 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat brain membrane 18644719
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2790.0 nM 5.55 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Wistar rat hindlim... 18644719

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10090-7 Neuronal acetylcholine receptor 4
22222032 10.1016/j.bmcl.2011.12.052 Unchecked 4
22222032 10.1016/j.bmcl.2011.12.052 Neuronal acetylcholine receptor; alpha4/beta2 3
12109907 10.1021/jm020814l Neuronal acetylcholine receptor; alpha3/beta4 2
18644719 10.1016/j.bmcl.2008.07.016 Neuronal acetylcholine receptor subunit alpha-7 2
12109907 10.1021/jm020814l Neuronal acetylcholine receptor; alpha4/beta2 1
12109907 10.1021/jm020814l Neuronal acetylcholine receptor subunit alpha-7 1
12109907 10.1021/jm020814l Unchecked 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1
18644719 10.1016/j.bmcl.2008.07.016 Neuronal acetylcholine receptor; alpha4/beta2 1
18644719 10.1016/j.bmcl.2008.07.016 Unchecked 1
22222032 10.1016/j.bmcl.2011.12.052 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine