Compound Detail
CHEMBL396310
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Basic Information
| ChEMBL ID | CHEMBL396310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJIVREMQUWCGHZ-HZGVNTEJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.2
MW (Da)
0.35
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.96
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.19 | 8.19 | 6.5 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.96 | 5.955 | 1100.0 | 2 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | EC50 | 4.68 | 4.675 | 20893.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Unchecked | Ki | = | 6.457 | nM | 8.19 | Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 1100.0 | nM | 5.96 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 1122.02 | nM | 5.95 | Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 20892.96 | nM | 4.68 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 21200.0 | nM | 4.67 | Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... | 17929796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 17929796 | 10.1021/jm070755h | Neuronal acetylcholine receptor; alpha3/beta4 | 3 |
| 17929796 | 10.1021/jm070755h | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine