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Compound Detail

CHEMBL58416

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Cc1cc(/C=C2\CN3CCC2CC3)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58416
Phase Preclinical
Structure Type MOL
InChI Key WJMKWBQPBBUJHD-YRNVUSSQSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
2.09
ALogP
3
HBA
0
HBD
29.3
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 C12H16N2O
MW 204.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.37

Activity Summary

IC50 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.85 8.85 1.4 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 IC50 8.72 8.72 1.9 1
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 8.47 8.44 3.4 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 IC50 7.92 7.92 12.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.18 6.09 658.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... -
Neuronal acetylcholine receptor; alpha3/beta2 IC50 = 1.9 nM 8.72 Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... -
Neuronal acetylcholine receptor IC50 = 3.4 nM 8.47 Inhibitory concentration required for in vitro binding affinity to cholinergic c... -
Neuronal acetylcholine receptor IC50 = 3.9 nM 8.41 In vitro displacement of [3H]methylcarbamylcholine from nicotinic acetylcholine ... 10585207
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 12.0 nM 7.92 Compound was tested for its binding affinity against nicotinic receptor in synap... 10522693
Muscarinic acetylcholine receptor IC50 = 658.0 nM 6.18 In vitro displacement of [3H]oxotremorine-M from muscarinic acetylcholine recept... 10585207
Muscarinic acetylcholine receptor IC50 = 1000.0 nM 6.0 Inhibitory concentration required for in vitro binding affinity to cholinergic c... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00347-8 Rattus norvegicus 4
- 10.1016/S0960-894X(97)00347-8 Xenopus sp. 2
- 10.1016/S0960-894X(97)00347-8 Mus musculus 2
10585207 10.1021/jm9910627 Neuronal acetylcholine receptor 1
10585207 10.1021/jm9910627 Muscarinic acetylcholine receptor 1
10585207 10.1021/jm9910627 Unchecked 1
10522693 10.1016/s0960-894x(99)00477-1 Muscarinic acetylcholine receptor M1 1
10522693 10.1016/s0960-894x(99)00477-1 Neuronal acetylcholine receptor subunit alpha-7 1
- 10.1016/S0960-894X(97)00347-8 Neuronal acetylcholine receptor 1
- 10.1016/S0960-894X(97)00347-8 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(97)00347-8 Unchecked 1
- 10.1016/S0960-894X(97)00347-8 Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine