Compound Detail
CHEMBL142049
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Basic Information
| ChEMBL ID | CHEMBL142049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZOSVKUXMNMXTK-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
150.2
MW (Da)
1.19
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
Kd 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Acetylcholine-binding protein CHEMBL6084 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
| Acetylcholine-binding protein CHEMBL6084 | Kd | 5.22 | 5.22 | 6025.6 | 1 |
| Unchecked CHEMBL612545 | Kd | 3.87 | 3.87 | 134896.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor | Ki | = | 47.0 | nM | 7.33 | The binding affinity towards nicotinic acetylcholine receptor | 12361399 |
| Acetylcholine-binding protein | Ki | = | 3162.28 | nM | 5.5 | Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B... | 20828128 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 3162.28 | nM | 5.5 | Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell... | 20828128 |
| Acetylcholine-binding protein | Kd | = | 6025.6 | nM | 5.22 | Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov... | 20828128 |
| Unchecked | Kd | = | 134896.29 | nM | 3.87 | Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul... | 20828128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20828128 | 10.1021/jm100834y | Acetylcholine-binding protein | 2 |
| 12361399 | 10.1021/jm020188s | Neuronal acetylcholine receptor | 1 |
| 20828128 | 10.1021/jm100834y | Unchecked | 1 |
| 20828128 | 10.1021/jm100834y | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine