Compound Detail
CHEMBL388699
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Basic Information
| ChEMBL ID | CHEMBL388699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOSZMFMAQZTFGS-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
244.1
MW (Da)
1.94
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.8
Ki 2 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 10.74 | 10.74 | 0.0 | 2 |
| Striatum CHEMBL613663 | EC50 | 7.8 | 7.795 | 16.0 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 6.26 | 6.26 | 549.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.0182 | nM | 10.74 | Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... | 17585748 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.018 | nM | 10.74 | Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... | 17585748 |
| Striatum | EC50 | = | 16.0 | nM | 7.8 | Agonist activity at rat striatal tissue assessed as dopamine release | 17585748 |
| Striatum | EC50 | = | 16.22 | nM | 7.79 | Agonist activity at rat striatal tissue assessed as dopamine release | 17585748 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 549.54 | nM | 6.26 | Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... | 17585748 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 550.0 | nM | 6.26 | Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... | 17585748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17585748 | 10.1021/jm070018l | Neuronal acetylcholine receptor; alpha4/beta2 | 4 |
| 17585748 | 10.1021/jm070018l | Striatum | 2 |
Data from ChEMBL 36 via Core Engine