Compound Detail
CHEMBL1165557
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COc1cc(C(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1/C=C1\CCCN=C1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL1165557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQZUDQTVBSERMA-DDYURHBYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
0.74
ALogP
9
HBA
4
HBD
141.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 180.0 | nM | 6.75 | Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membran... | 20236734 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 1250.0 | nM | 5.9 | Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after ... | 20236734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20236734 | 10.1016/j.ejmech.2010.02.027 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 20236734 | 10.1016/j.ejmech.2010.02.027 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
Data from ChEMBL 36 via Core Engine