Compound Detail
CHEMBL9965
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Basic Information
| ChEMBL ID | CHEMBL9965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHJPZQCAVQYABA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
1.21
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
EC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 6.72 | 6.72 | 190.6 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 6.72 | 6.705 | 190.0 | 2 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 4.49 | 4.49 | 32359.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 190.0 | nM | 6.72 | In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 in r... | 10841800 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 190.55 | nM | 6.72 | Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 ce... | 19301898 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 204.0 | nM | 6.69 | Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-b... | 10843217 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 32359.37 | nM | 4.49 | Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed a... | 19301898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19301898 | 10.1021/jm801060h | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 10841800 | 10.1021/jm990973d | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 10843217 | 10.1016/s0960-894x(00)00168-2 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine