Compound Detail
CHEMBL111008
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Basic Information
| ChEMBL ID | CHEMBL111008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXTZUYSBQCAVOJ-FTNKSUMCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
201.3
MW (Da)
1.77
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.59
EC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 7.17 | 7.17 | 68.4 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | Ki | 6.51 | 6.51 | 306.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593 | EC50 | 5.38 | 5.38 | 4190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 2.6 | nM | 8.59 | Binding affinity at rat brain Nicotinic acetylcholine receptor alpha4-beta2 | 12109907 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 68.4 | nM | 7.17 | Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7 | 12109907 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 306.0 | nM | 6.51 | Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4 | 12109907 |
| Neuronal acetylcholine receptor; alpha3/beta4 | EC50 | = | 4190.0 | nM | 5.38 | Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as... | 12109907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12109907 | 10.1021/jm020814l | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 12109907 | 10.1021/jm020814l | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 12109907 | 10.1021/jm020814l | Unchecked | 2 |
| 12109907 | 10.1021/jm020814l | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine