Compound Detail
CHEMBL539100
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Basic Information
| ChEMBL ID | CHEMBL539100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCMLCJCXSRHVFI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189629 |
| Active Moiety | CHEMBL1189629 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
265.4
MW (Da)
2.94
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.47 | 9.47 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.34 | nM | 9.47 | Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex | 17964169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17964169 | 10.1016/j.bmc.2007.10.027 | Mus musculus | 7 |
| 17964169 | 10.1016/j.bmc.2007.10.027 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 17964169 | 10.1016/j.bmc.2007.10.027 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine