Compound Detail
CHEMBL192704
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Basic Information
| ChEMBL ID | CHEMBL192704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEZBOQCTMXVJAG-CYBMUJFWSA-N |
4
Targets
6
Activities
2
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
298.8
MW (Da)
2.82
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.7 | 5.7 | 2000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 224.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4640.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 187.42 | nM | Rattus norvegicus |
| Cmax | 3336.68 | nM | Rattus norvegicus |
| T1/2 | 3.13 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 9.0 | nM | 8.05 | Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine re... | 15801858 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 9.0 | nM | 8.05 | Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane | 16821797 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 9.0 | nM | 8.05 | Binding affinity to alpha7 nAChR | 21919481 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1800.0 | nM | 5.75 | Inhibition of [3H]cytisine binding to nicotinic acetylcholine receptor alpha4-be... | 15801858 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2D6 | 16821797 |
| Cytochrome P450 2D6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2D6 | 21919481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15801858 | 10.1021/jm049188d | ADMET | 8 |
| 15801858 | 10.1021/jm049188d | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 15801858 | 10.1021/jm049188d | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 15801858 | 10.1021/jm049188d | Unchecked | 1 |
| 16821797 | 10.1021/jm060249c | Cytochrome P450 3A4 | 1 |
| 16821797 | 10.1021/jm060249c | Cytochrome P450 2C19 | 1 |
| 16821797 | 10.1021/jm060249c | Cytochrome P450 2C9 | 1 |
| 16821797 | 10.1021/jm060249c | Cytochrome P450 1A2 | 1 |
| 16821797 | 10.1021/jm060249c | Cytochrome P450 2D6 | 1 |
| 16821797 | 10.1021/jm060249c | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 21919481 | 10.1021/jm2007672 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 21919481 | 10.1021/jm2007672 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine