Compound Detail
CHEMBL221066
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Basic Information
| ChEMBL ID | CHEMBL221066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFULFWHCQIMTLB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
178.2
MW (Da)
1.45
ALogP
3
HBA
1
HBD
38.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | Ki | 8.02 | 8.02 | 9.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.763 | nM | 9.12 | Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK2... | 16934977 |
| Neuronal acetylcholine receptor; alpha3/beta4 | Ki | = | 9.51 | nM | 8.02 | Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in H... | 16934977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16934977 | 10.1016/j.bmcl.2006.08.049 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 16934977 | 10.1016/j.bmcl.2006.08.049 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 16934977 | 10.1016/j.bmcl.2006.08.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine