Compound Detail
CHEMBL291442
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Basic Information
| ChEMBL ID | CHEMBL291442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNIKTCCVSHMIFS-YHYXMXQVSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
1.70
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL2109234 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Neuronal acetylcholine receptor CHEMBL2094110 | IC50 | 7.64 | 7.61 | 23.0 | 2 |
| Muscarinic acetylcholine receptor CHEMBL1907609 | IC50 | 5.99 | 5.77 | 1020.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.5 | nM | 8.19 | Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... | - |
| Neuronal acetylcholine receptor; alpha3/beta2 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration required for in vitro binding affinity to Nicotinic ace... | - |
| Neuronal acetylcholine receptor | IC50 | = | 23.0 | nM | 7.64 | In vitro displacement of [3H]methylcarbamylcholine from nicotinic acetylcholine ... | 10585207 |
| Neuronal acetylcholine receptor | IC50 | = | 26.0 | nM | 7.58 | Inhibitory concentration required for in vitro binding affinity to cholinergic c... | - |
| Muscarinic acetylcholine receptor | IC50 | = | 1020.0 | nM | 5.99 | In vitro displacement of [3H]oxotremorine-M from muscarinic acetylcholine recept... | 10585207 |
| Muscarinic acetylcholine receptor | IC50 | = | 2800.0 | nM | 5.55 | 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 |
| - | 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