Compound Detail
CHEMBL2113242
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Basic Information
| ChEMBL ID | CHEMBL2113242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHOMFIOLRGWZDC-LJQANCHMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.42
ALogP
4
HBA
0
HBD
45.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 8.0 | nM | 8.1 | Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane | 16821797 |
| Cytochrome P450 2D6 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of CYP2D6 | 16821797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821797 | 10.1021/jm060249c | Cytochrome P450 2D6 | 1 |
| 16821797 | 10.1021/jm060249c | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine