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Compound Detail

CHEMBL308538

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Fc1ncccc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308538
Phase Preclinical
Structure Type MOL
InChI Key GVOOYVOZPRROMP-ZETCQYMHSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
0.96
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11FN2O
MW 182.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.38

Activity Summary

Ki 12 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.34 9.728 0.0 5
Unchecked
CHEMBL612545
 Ki 10.34 10.33 0.0 2
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 8.85 8.85 1.4 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.52 8.52 3.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.75 6.75 180.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.72 6.72 190.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.046 nM 10.34 Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain 9733494
Unchecked Ki = 0.046 nM 10.34 Binding affinity towards human Nicotinic acetylcholine receptor was determined u... 10377231
Unchecked Ki = 0.048 nM 10.32 Binding affinity towards human Nicotinic acetylcholine receptor was determined u... 10377231
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.048 nM 10.32 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat br... 9873625
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.061 nM 10.21 Ability of compound to compete with 50 pM of 5-[125I]iodo-A-85,380 for receptor ... 15115389
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.3 nM 8.89 Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.33 nM 8.88 Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat brain homogenate b... 23116890
Neuronal acetylcholine receptor subunit alpha-2 Ki = 1.4 nM 8.85 Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3.0 nM 8.52 Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 180.0 nM 6.75 Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 190.0 nM 6.72 Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3700.0 nM 5.43 Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expresse... 19481945

Literature References

PubMed DOI Target Context # Activities
10377231 10.1021/jm9910223 Rattus norvegicus 3
15115389 10.1021/jm030432v No relevant target 2
10377231 10.1021/jm9910223 Unchecked 2
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta2 2
- 10.6019/CHEMBL3301361 No relevant target 1
9733494 10.1021/jm980170a Neuronal acetylcholine receptor; alpha4/beta2 1
23116890 10.1016/j.bmcl.2012.10.012 Neuronal acetylcholine receptor; alpha4/beta2 1
19481945 10.1016/j.bmc.2009.05.021 Unchecked 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta2 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha2/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor subunit alpha-2 1
19481945 10.1016/j.bmc.2009.05.021 No relevant target 1
9873625 10.1016/s0960-894x(98)00504-6 Mus musculus 1
9873625 10.1016/s0960-894x(98)00504-6 Neuronal acetylcholine receptor; alpha4/beta2 1
15115389 10.1021/jm030432v Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine